src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_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_GeomW3W3_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_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     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  79     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  81     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  83     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  86     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  87     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  88     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  89     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  90     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  92     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 102     real             rswitch_scalar,d_scalar;
 103     __m256           dummy_mask,cutoff_mask;
 104     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 105     __m256           one     = _mm256_set1_ps(1.0);
 106     __m256           two     = _mm256_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm256_set1_ps(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     krf              = _mm256_set1_ps(fr->ic->k_rf);
 121     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 122     crf              = _mm256_set1_ps(fr->ic->c_rf);
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 130     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 131     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 132     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 133
 134     jq0              = _mm256_set1_ps(charge[inr+0]);
 135     jq1              = _mm256_set1_ps(charge[inr+1]);
 136     jq2              = _mm256_set1_ps(charge[inr+2]);
 137     vdwjidx0A        = 2*vdwtype[inr+0];
 138     qq00             = _mm256_mul_ps(iq0,jq0);
 139     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 140     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 141     qq01             = _mm256_mul_ps(iq0,jq1);
 142     qq02             = _mm256_mul_ps(iq0,jq2);
 143     qq10             = _mm256_mul_ps(iq1,jq0);
 144     qq11             = _mm256_mul_ps(iq1,jq1);
 145     qq12             = _mm256_mul_ps(iq1,jq2);
 146     qq20             = _mm256_mul_ps(iq2,jq0);
 147     qq21             = _mm256_mul_ps(iq2,jq1);
 148     qq22             = _mm256_mul_ps(iq2,jq2);
 149
 150     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 151     rcutoff_scalar   = fr->rcoulomb;
 152     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 153     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 154
 155     rswitch_scalar   = fr->rvdw_switch;
 156     rswitch          = _mm256_set1_ps(rswitch_scalar);
 157     /* Setup switch parameters */
 158     d_scalar         = rcutoff_scalar-rswitch_scalar;
 159     d                = _mm256_set1_ps(d_scalar);
 160     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 161     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 162     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 163     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 164     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 165     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173     j_coord_offsetE = 0;
 174     j_coord_offsetF = 0;
 175     j_coord_offsetG = 0;
 176     j_coord_offsetH = 0;
 177
 178     outeriter        = 0;
 179     inneriter        = 0;
 180
 181     for(iidx=0;iidx<4*DIM;iidx++)
 182     {
 183         scratch[iidx] = 0.0;
 184     }
 185
 186     /* Start outer loop over neighborlists */
 187     for(iidx=0; iidx<nri; iidx++)
 188     {
 189         /* Load shift vector for this list */
 190         i_shift_offset   = DIM*shiftidx[iidx];
 191
 192         /* Load limits for loop over neighbors */
 193         j_index_start    = jindex[iidx];
 194         j_index_end      = jindex[iidx+1];
 195
 196         /* Get outer coordinate index */
 197         inr              = iinr[iidx];
 198         i_coord_offset   = DIM*inr;
 199
 200         /* Load i particle coords and add shift vector */
 201         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 202                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 203
 204         fix0             = _mm256_setzero_ps();
 205         fiy0             = _mm256_setzero_ps();
 206         fiz0             = _mm256_setzero_ps();
 207         fix1             = _mm256_setzero_ps();
 208         fiy1             = _mm256_setzero_ps();
 209         fiz1             = _mm256_setzero_ps();
 210         fix2             = _mm256_setzero_ps();
 211         fiy2             = _mm256_setzero_ps();
 212         fiz2             = _mm256_setzero_ps();
 213
 214         /* Reset potential sums */
 215         velecsum         = _mm256_setzero_ps();
 216         vvdwsum          = _mm256_setzero_ps();
 217
 218         /* Start inner kernel loop */
 219         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 220         {
 221
 222             /* Get j neighbor index, and coordinate index */
 223             jnrA             = jjnr[jidx];
 224             jnrB             = jjnr[jidx+1];
 225             jnrC             = jjnr[jidx+2];
 226             jnrD             = jjnr[jidx+3];
 227             jnrE             = jjnr[jidx+4];
 228             jnrF             = jjnr[jidx+5];
 229             jnrG             = jjnr[jidx+6];
 230             jnrH             = jjnr[jidx+7];
 231             j_coord_offsetA  = DIM*jnrA;
 232             j_coord_offsetB  = DIM*jnrB;
 233             j_coord_offsetC  = DIM*jnrC;
 234             j_coord_offsetD  = DIM*jnrD;
 235             j_coord_offsetE  = DIM*jnrE;
 236             j_coord_offsetF  = DIM*jnrF;
 237             j_coord_offsetG  = DIM*jnrG;
 238             j_coord_offsetH  = DIM*jnrH;
 239
 240             /* load j atom coordinates */
 241             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 242                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 243                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 244                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 245                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 246
 247             /* Calculate displacement vector */
 248             dx00             = _mm256_sub_ps(ix0,jx0);
 249             dy00             = _mm256_sub_ps(iy0,jy0);
 250             dz00             = _mm256_sub_ps(iz0,jz0);
 251             dx01             = _mm256_sub_ps(ix0,jx1);
 252             dy01             = _mm256_sub_ps(iy0,jy1);
 253             dz01             = _mm256_sub_ps(iz0,jz1);
 254             dx02             = _mm256_sub_ps(ix0,jx2);
 255             dy02             = _mm256_sub_ps(iy0,jy2);
 256             dz02             = _mm256_sub_ps(iz0,jz2);
 257             dx10             = _mm256_sub_ps(ix1,jx0);
 258             dy10             = _mm256_sub_ps(iy1,jy0);
 259             dz10             = _mm256_sub_ps(iz1,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             dx20             = _mm256_sub_ps(ix2,jx0);
 267             dy20             = _mm256_sub_ps(iy2,jy0);
 268             dz20             = _mm256_sub_ps(iz2,jz0);
 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
 276             /* Calculate squared distance and things based on it */
 277             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 278             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 279             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 280             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 281             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 282             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 283             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 284             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 285             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 286
 287             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 288             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 289             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 290             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 291             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 292             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 293             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 294             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 295             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 296
 297             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 298             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 299             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 300             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 301             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 302             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 303             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 304             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 305             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 306
 307             fjx0             = _mm256_setzero_ps();
 308             fjy0             = _mm256_setzero_ps();
 309             fjz0             = _mm256_setzero_ps();
 310             fjx1             = _mm256_setzero_ps();
 311             fjy1             = _mm256_setzero_ps();
 312             fjz1             = _mm256_setzero_ps();
 313             fjx2             = _mm256_setzero_ps();
 314             fjy2             = _mm256_setzero_ps();
 315             fjz2             = _mm256_setzero_ps();
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 322             {
 323
 324             r00              = _mm256_mul_ps(rsq00,rinv00);
 325
 326             /* REACTION-FIELD ELECTROSTATICS */
 327             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 328             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 329
 330             /* LENNARD-JONES DISPERSION/REPULSION */
 331
 332             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 333             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 334             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 335             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 336             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 337
 338             d                = _mm256_sub_ps(r00,rswitch);
 339             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 340             d2               = _mm256_mul_ps(d,d);
 341             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)))))));
 342
 343             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 344
 345             /* Evaluate switch function */
 346             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 347             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 348             vvdw             = _mm256_mul_ps(vvdw,sw);
 349             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velec            = _mm256_and_ps(velec,cutoff_mask);
 353             velecsum         = _mm256_add_ps(velecsum,velec);
 354             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 355             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 356
 357             fscal            = _mm256_add_ps(felec,fvdw);
 358
 359             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = _mm256_mul_ps(fscal,dx00);
 363             ty               = _mm256_mul_ps(fscal,dy00);
 364             tz               = _mm256_mul_ps(fscal,dz00);
 365
 366             /* Update vectorial force */
 367             fix0             = _mm256_add_ps(fix0,tx);
 368             fiy0             = _mm256_add_ps(fiy0,ty);
 369             fiz0             = _mm256_add_ps(fiz0,tz);
 370
 371             fjx0             = _mm256_add_ps(fjx0,tx);
 372             fjy0             = _mm256_add_ps(fjy0,ty);
 373             fjz0             = _mm256_add_ps(fjz0,tz);
 374
 375             }
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 382             {
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 386             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 387
 388             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velec            = _mm256_and_ps(velec,cutoff_mask);
 392             velecsum         = _mm256_add_ps(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm256_mul_ps(fscal,dx01);
 400             ty               = _mm256_mul_ps(fscal,dy01);
 401             tz               = _mm256_mul_ps(fscal,dz01);
 402
 403             /* Update vectorial force */
 404             fix0             = _mm256_add_ps(fix0,tx);
 405             fiy0             = _mm256_add_ps(fiy0,ty);
 406             fiz0             = _mm256_add_ps(fiz0,tz);
 407
 408             fjx1             = _mm256_add_ps(fjx1,tx);
 409             fjy1             = _mm256_add_ps(fjy1,ty);
 410             fjz1             = _mm256_add_ps(fjz1,tz);
 411
 412             }
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 419             {
 420
 421             /* REACTION-FIELD ELECTROSTATICS */
 422             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 423             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 424
 425             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velec            = _mm256_and_ps(velec,cutoff_mask);
 429             velecsum         = _mm256_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm256_mul_ps(fscal,dx02);
 437             ty               = _mm256_mul_ps(fscal,dy02);
 438             tz               = _mm256_mul_ps(fscal,dz02);
 439
 440             /* Update vectorial force */
 441             fix0             = _mm256_add_ps(fix0,tx);
 442             fiy0             = _mm256_add_ps(fiy0,ty);
 443             fiz0             = _mm256_add_ps(fiz0,tz);
 444
 445             fjx2             = _mm256_add_ps(fjx2,tx);
 446             fjy2             = _mm256_add_ps(fjy2,ty);
 447             fjz2             = _mm256_add_ps(fjz2,tz);
 448
 449             }
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 456             {
 457
 458             /* REACTION-FIELD ELECTROSTATICS */
 459             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 460             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 461
 462             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velec            = _mm256_and_ps(velec,cutoff_mask);
 466             velecsum         = _mm256_add_ps(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm256_mul_ps(fscal,dx10);
 474             ty               = _mm256_mul_ps(fscal,dy10);
 475             tz               = _mm256_mul_ps(fscal,dz10);
 476
 477             /* Update vectorial force */
 478             fix1             = _mm256_add_ps(fix1,tx);
 479             fiy1             = _mm256_add_ps(fiy1,ty);
 480             fiz1             = _mm256_add_ps(fiz1,tz);
 481
 482             fjx0             = _mm256_add_ps(fjx0,tx);
 483             fjy0             = _mm256_add_ps(fjy0,ty);
 484             fjz0             = _mm256_add_ps(fjz0,tz);
 485
 486             }
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 493             {
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 497             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 498
 499             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 500
 501             /* Update potential sum for this i atom from the interaction with this j atom. */
 502             velec            = _mm256_and_ps(velec,cutoff_mask);
 503             velecsum         = _mm256_add_ps(velecsum,velec);
 504
 505             fscal            = felec;
 506
 507             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm256_mul_ps(fscal,dx11);
 511             ty               = _mm256_mul_ps(fscal,dy11);
 512             tz               = _mm256_mul_ps(fscal,dz11);
 513
 514             /* Update vectorial force */
 515             fix1             = _mm256_add_ps(fix1,tx);
 516             fiy1             = _mm256_add_ps(fiy1,ty);
 517             fiz1             = _mm256_add_ps(fiz1,tz);
 518
 519             fjx1             = _mm256_add_ps(fjx1,tx);
 520             fjy1             = _mm256_add_ps(fjy1,ty);
 521             fjz1             = _mm256_add_ps(fjz1,tz);
 522
 523             }
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 530             {
 531
 532             /* REACTION-FIELD ELECTROSTATICS */
 533             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 534             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 535
 536             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 537
 538             /* Update potential sum for this i atom from the interaction with this j atom. */
 539             velec            = _mm256_and_ps(velec,cutoff_mask);
 540             velecsum         = _mm256_add_ps(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = _mm256_mul_ps(fscal,dx12);
 548             ty               = _mm256_mul_ps(fscal,dy12);
 549             tz               = _mm256_mul_ps(fscal,dz12);
 550
 551             /* Update vectorial force */
 552             fix1             = _mm256_add_ps(fix1,tx);
 553             fiy1             = _mm256_add_ps(fiy1,ty);
 554             fiz1             = _mm256_add_ps(fiz1,tz);
 555
 556             fjx2             = _mm256_add_ps(fjx2,tx);
 557             fjy2             = _mm256_add_ps(fjy2,ty);
 558             fjz2             = _mm256_add_ps(fjz2,tz);
 559
 560             }
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 567             {
 568
 569             /* REACTION-FIELD ELECTROSTATICS */
 570             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 571             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 572
 573             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm256_and_ps(velec,cutoff_mask);
 577             velecsum         = _mm256_add_ps(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = _mm256_mul_ps(fscal,dx20);
 585             ty               = _mm256_mul_ps(fscal,dy20);
 586             tz               = _mm256_mul_ps(fscal,dz20);
 587
 588             /* Update vectorial force */
 589             fix2             = _mm256_add_ps(fix2,tx);
 590             fiy2             = _mm256_add_ps(fiy2,ty);
 591             fiz2             = _mm256_add_ps(fiz2,tz);
 592
 593             fjx0             = _mm256_add_ps(fjx0,tx);
 594             fjy0             = _mm256_add_ps(fjy0,ty);
 595             fjz0             = _mm256_add_ps(fjz0,tz);
 596
 597             }
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 604             {
 605
 606             /* REACTION-FIELD ELECTROSTATICS */
 607             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 608             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 609
 610             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 611
 612             /* Update potential sum for this i atom from the interaction with this j atom. */
 613             velec            = _mm256_and_ps(velec,cutoff_mask);
 614             velecsum         = _mm256_add_ps(velecsum,velec);
 615
 616             fscal            = felec;
 617
 618             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = _mm256_mul_ps(fscal,dx21);
 622             ty               = _mm256_mul_ps(fscal,dy21);
 623             tz               = _mm256_mul_ps(fscal,dz21);
 624
 625             /* Update vectorial force */
 626             fix2             = _mm256_add_ps(fix2,tx);
 627             fiy2             = _mm256_add_ps(fiy2,ty);
 628             fiz2             = _mm256_add_ps(fiz2,tz);
 629
 630             fjx1             = _mm256_add_ps(fjx1,tx);
 631             fjy1             = _mm256_add_ps(fjy1,ty);
 632             fjz1             = _mm256_add_ps(fjz1,tz);
 633
 634             }
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 641             {
 642
 643             /* REACTION-FIELD ELECTROSTATICS */
 644             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 645             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 646
 647             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 648
 649             /* Update potential sum for this i atom from the interaction with this j atom. */
 650             velec            = _mm256_and_ps(velec,cutoff_mask);
 651             velecsum         = _mm256_add_ps(velecsum,velec);
 652
 653             fscal            = felec;
 654
 655             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 656
 657             /* Calculate temporary vectorial force */
 658             tx               = _mm256_mul_ps(fscal,dx22);
 659             ty               = _mm256_mul_ps(fscal,dy22);
 660             tz               = _mm256_mul_ps(fscal,dz22);
 661
 662             /* Update vectorial force */
 663             fix2             = _mm256_add_ps(fix2,tx);
 664             fiy2             = _mm256_add_ps(fiy2,ty);
 665             fiz2             = _mm256_add_ps(fiz2,tz);
 666
 667             fjx2             = _mm256_add_ps(fjx2,tx);
 668             fjy2             = _mm256_add_ps(fjy2,ty);
 669             fjz2             = _mm256_add_ps(fjz2,tz);
 670
 671             }
 672
 673             fjptrA             = f+j_coord_offsetA;
 674             fjptrB             = f+j_coord_offsetB;
 675             fjptrC             = f+j_coord_offsetC;
 676             fjptrD             = f+j_coord_offsetD;
 677             fjptrE             = f+j_coord_offsetE;
 678             fjptrF             = f+j_coord_offsetF;
 679             fjptrG             = f+j_coord_offsetG;
 680             fjptrH             = f+j_coord_offsetH;
 681
 682             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 683                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 684
 685             /* Inner loop uses 358 flops */
 686         }
 687
 688         if(jidx<j_index_end)
 689         {
 690
 691             /* Get j neighbor index, and coordinate index */
 692             jnrlistA         = jjnr[jidx];
 693             jnrlistB         = jjnr[jidx+1];
 694             jnrlistC         = jjnr[jidx+2];
 695             jnrlistD         = jjnr[jidx+3];
 696             jnrlistE         = jjnr[jidx+4];
 697             jnrlistF         = jjnr[jidx+5];
 698             jnrlistG         = jjnr[jidx+6];
 699             jnrlistH         = jjnr[jidx+7];
 700             /* Sign of each element will be negative for non-real atoms.
 701              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 702              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 703              */
 704             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 705                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 706
 707             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 708             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 709             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 710             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 711             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 712             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 713             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 714             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 715             j_coord_offsetA  = DIM*jnrA;
 716             j_coord_offsetB  = DIM*jnrB;
 717             j_coord_offsetC  = DIM*jnrC;
 718             j_coord_offsetD  = DIM*jnrD;
 719             j_coord_offsetE  = DIM*jnrE;
 720             j_coord_offsetF  = DIM*jnrF;
 721             j_coord_offsetG  = DIM*jnrG;
 722             j_coord_offsetH  = DIM*jnrH;
 723
 724             /* load j atom coordinates */
 725             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 726                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 727                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 728                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 729                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 730
 731             /* Calculate displacement vector */
 732             dx00             = _mm256_sub_ps(ix0,jx0);
 733             dy00             = _mm256_sub_ps(iy0,jy0);
 734             dz00             = _mm256_sub_ps(iz0,jz0);
 735             dx01             = _mm256_sub_ps(ix0,jx1);
 736             dy01             = _mm256_sub_ps(iy0,jy1);
 737             dz01             = _mm256_sub_ps(iz0,jz1);
 738             dx02             = _mm256_sub_ps(ix0,jx2);
 739             dy02             = _mm256_sub_ps(iy0,jy2);
 740             dz02             = _mm256_sub_ps(iz0,jz2);
 741             dx10             = _mm256_sub_ps(ix1,jx0);
 742             dy10             = _mm256_sub_ps(iy1,jy0);
 743             dz10             = _mm256_sub_ps(iz1,jz0);
 744             dx11             = _mm256_sub_ps(ix1,jx1);
 745             dy11             = _mm256_sub_ps(iy1,jy1);
 746             dz11             = _mm256_sub_ps(iz1,jz1);
 747             dx12             = _mm256_sub_ps(ix1,jx2);
 748             dy12             = _mm256_sub_ps(iy1,jy2);
 749             dz12             = _mm256_sub_ps(iz1,jz2);
 750             dx20             = _mm256_sub_ps(ix2,jx0);
 751             dy20             = _mm256_sub_ps(iy2,jy0);
 752             dz20             = _mm256_sub_ps(iz2,jz0);
 753             dx21             = _mm256_sub_ps(ix2,jx1);
 754             dy21             = _mm256_sub_ps(iy2,jy1);
 755             dz21             = _mm256_sub_ps(iz2,jz1);
 756             dx22             = _mm256_sub_ps(ix2,jx2);
 757             dy22             = _mm256_sub_ps(iy2,jy2);
 758             dz22             = _mm256_sub_ps(iz2,jz2);
 759
 760             /* Calculate squared distance and things based on it */
 761             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 762             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 763             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 764             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 765             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 766             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 767             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 768             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 769             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 770
 771             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 772             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 773             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 774             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 775             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 776             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 777             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 778             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 779             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 780
 781             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 782             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 783             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 784             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 785             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 786             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 787             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 788             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 789             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 790
 791             fjx0             = _mm256_setzero_ps();
 792             fjy0             = _mm256_setzero_ps();
 793             fjz0             = _mm256_setzero_ps();
 794             fjx1             = _mm256_setzero_ps();
 795             fjy1             = _mm256_setzero_ps();
 796             fjz1             = _mm256_setzero_ps();
 797             fjx2             = _mm256_setzero_ps();
 798             fjy2             = _mm256_setzero_ps();
 799             fjz2             = _mm256_setzero_ps();
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 806             {
 807
 808             r00              = _mm256_mul_ps(rsq00,rinv00);
 809             r00              = _mm256_andnot_ps(dummy_mask,r00);
 810
 811             /* REACTION-FIELD ELECTROSTATICS */
 812             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 813             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 814
 815             /* LENNARD-JONES DISPERSION/REPULSION */
 816
 817             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 818             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 819             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 820             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 821             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 822
 823             d                = _mm256_sub_ps(r00,rswitch);
 824             d                = _mm256_max_ps(d,_mm256_setzero_ps());
 825             d2               = _mm256_mul_ps(d,d);
 826             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)))))));
 827
 828             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
 829
 830             /* Evaluate switch function */
 831             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 832             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
 833             vvdw             = _mm256_mul_ps(vvdw,sw);
 834             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 835
 836             /* Update potential sum for this i atom from the interaction with this j atom. */
 837             velec            = _mm256_and_ps(velec,cutoff_mask);
 838             velec            = _mm256_andnot_ps(dummy_mask,velec);
 839             velecsum         = _mm256_add_ps(velecsum,velec);
 840             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 841             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 842             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 843
 844             fscal            = _mm256_add_ps(felec,fvdw);
 845
 846             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 847
 848             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 849
 850             /* Calculate temporary vectorial force */
 851             tx               = _mm256_mul_ps(fscal,dx00);
 852             ty               = _mm256_mul_ps(fscal,dy00);
 853             tz               = _mm256_mul_ps(fscal,dz00);
 854
 855             /* Update vectorial force */
 856             fix0             = _mm256_add_ps(fix0,tx);
 857             fiy0             = _mm256_add_ps(fiy0,ty);
 858             fiz0             = _mm256_add_ps(fiz0,tz);
 859
 860             fjx0             = _mm256_add_ps(fjx0,tx);
 861             fjy0             = _mm256_add_ps(fjy0,ty);
 862             fjz0             = _mm256_add_ps(fjz0,tz);
 863
 864             }
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 871             {
 872
 873             /* REACTION-FIELD ELECTROSTATICS */
 874             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 875             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 876
 877             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 878
 879             /* Update potential sum for this i atom from the interaction with this j atom. */
 880             velec            = _mm256_and_ps(velec,cutoff_mask);
 881             velec            = _mm256_andnot_ps(dummy_mask,velec);
 882             velecsum         = _mm256_add_ps(velecsum,velec);
 883
 884             fscal            = felec;
 885
 886             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 887
 888             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 889
 890             /* Calculate temporary vectorial force */
 891             tx               = _mm256_mul_ps(fscal,dx01);
 892             ty               = _mm256_mul_ps(fscal,dy01);
 893             tz               = _mm256_mul_ps(fscal,dz01);
 894
 895             /* Update vectorial force */
 896             fix0             = _mm256_add_ps(fix0,tx);
 897             fiy0             = _mm256_add_ps(fiy0,ty);
 898             fiz0             = _mm256_add_ps(fiz0,tz);
 899
 900             fjx1             = _mm256_add_ps(fjx1,tx);
 901             fjy1             = _mm256_add_ps(fjy1,ty);
 902             fjz1             = _mm256_add_ps(fjz1,tz);
 903
 904             }
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 911             {
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 915             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 916
 917             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
 918
 919             /* Update potential sum for this i atom from the interaction with this j atom. */
 920             velec            = _mm256_and_ps(velec,cutoff_mask);
 921             velec            = _mm256_andnot_ps(dummy_mask,velec);
 922             velecsum         = _mm256_add_ps(velecsum,velec);
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 927
 928             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 929
 930             /* Calculate temporary vectorial force */
 931             tx               = _mm256_mul_ps(fscal,dx02);
 932             ty               = _mm256_mul_ps(fscal,dy02);
 933             tz               = _mm256_mul_ps(fscal,dz02);
 934
 935             /* Update vectorial force */
 936             fix0             = _mm256_add_ps(fix0,tx);
 937             fiy0             = _mm256_add_ps(fiy0,ty);
 938             fiz0             = _mm256_add_ps(fiz0,tz);
 939
 940             fjx2             = _mm256_add_ps(fjx2,tx);
 941             fjy2             = _mm256_add_ps(fjy2,ty);
 942             fjz2             = _mm256_add_ps(fjz2,tz);
 943
 944             }
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 951             {
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 955             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 956
 957             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 958
 959             /* Update potential sum for this i atom from the interaction with this j atom. */
 960             velec            = _mm256_and_ps(velec,cutoff_mask);
 961             velec            = _mm256_andnot_ps(dummy_mask,velec);
 962             velecsum         = _mm256_add_ps(velecsum,velec);
 963
 964             fscal            = felec;
 965
 966             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 967
 968             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 969
 970             /* Calculate temporary vectorial force */
 971             tx               = _mm256_mul_ps(fscal,dx10);
 972             ty               = _mm256_mul_ps(fscal,dy10);
 973             tz               = _mm256_mul_ps(fscal,dz10);
 974
 975             /* Update vectorial force */
 976             fix1             = _mm256_add_ps(fix1,tx);
 977             fiy1             = _mm256_add_ps(fiy1,ty);
 978             fiz1             = _mm256_add_ps(fiz1,tz);
 979
 980             fjx0             = _mm256_add_ps(fjx0,tx);
 981             fjy0             = _mm256_add_ps(fjy0,ty);
 982             fjz0             = _mm256_add_ps(fjz0,tz);
 983
 984             }
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 991             {
 992
 993             /* REACTION-FIELD ELECTROSTATICS */
 994             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 995             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 996
 997             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 998
 999             /* Update potential sum for this i atom from the interaction with this j atom. */
1000             velec            = _mm256_and_ps(velec,cutoff_mask);
1001             velec            = _mm256_andnot_ps(dummy_mask,velec);
1002             velecsum         = _mm256_add_ps(velecsum,velec);
1003
1004             fscal            = felec;
1005
1006             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1007
1008             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = _mm256_mul_ps(fscal,dx11);
1012             ty               = _mm256_mul_ps(fscal,dy11);
1013             tz               = _mm256_mul_ps(fscal,dz11);
1014
1015             /* Update vectorial force */
1016             fix1             = _mm256_add_ps(fix1,tx);
1017             fiy1             = _mm256_add_ps(fiy1,ty);
1018             fiz1             = _mm256_add_ps(fiz1,tz);
1019
1020             fjx1             = _mm256_add_ps(fjx1,tx);
1021             fjy1             = _mm256_add_ps(fjy1,ty);
1022             fjz1             = _mm256_add_ps(fjz1,tz);
1023
1024             }
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1031             {
1032
1033             /* REACTION-FIELD ELECTROSTATICS */
1034             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
1035             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1036
1037             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _mm256_and_ps(velec,cutoff_mask);
1041             velec            = _mm256_andnot_ps(dummy_mask,velec);
1042             velecsum         = _mm256_add_ps(velecsum,velec);
1043
1044             fscal            = felec;
1045
1046             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1047
1048             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = _mm256_mul_ps(fscal,dx12);
1052             ty               = _mm256_mul_ps(fscal,dy12);
1053             tz               = _mm256_mul_ps(fscal,dz12);
1054
1055             /* Update vectorial force */
1056             fix1             = _mm256_add_ps(fix1,tx);
1057             fiy1             = _mm256_add_ps(fiy1,ty);
1058             fiz1             = _mm256_add_ps(fiz1,tz);
1059
1060             fjx2             = _mm256_add_ps(fjx2,tx);
1061             fjy2             = _mm256_add_ps(fjy2,ty);
1062             fjz2             = _mm256_add_ps(fjz2,tz);
1063
1064             }
1065
1066             /**************************
1067              * CALCULATE INTERACTIONS *
1068              **************************/
1069
1070             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1071             {
1072
1073             /* REACTION-FIELD ELECTROSTATICS */
1074             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
1075             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1076
1077             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1078
1079             /* Update potential sum for this i atom from the interaction with this j atom. */
1080             velec            = _mm256_and_ps(velec,cutoff_mask);
1081             velec            = _mm256_andnot_ps(dummy_mask,velec);
1082             velecsum         = _mm256_add_ps(velecsum,velec);
1083
1084             fscal            = felec;
1085
1086             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1087
1088             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1089
1090             /* Calculate temporary vectorial force */
1091             tx               = _mm256_mul_ps(fscal,dx20);
1092             ty               = _mm256_mul_ps(fscal,dy20);
1093             tz               = _mm256_mul_ps(fscal,dz20);
1094
1095             /* Update vectorial force */
1096             fix2             = _mm256_add_ps(fix2,tx);
1097             fiy2             = _mm256_add_ps(fiy2,ty);
1098             fiz2             = _mm256_add_ps(fiz2,tz);
1099
1100             fjx0             = _mm256_add_ps(fjx0,tx);
1101             fjy0             = _mm256_add_ps(fjy0,ty);
1102             fjz0             = _mm256_add_ps(fjz0,tz);
1103
1104             }
1105
1106             /**************************
1107              * CALCULATE INTERACTIONS *
1108              **************************/
1109
1110             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1111             {
1112
1113             /* REACTION-FIELD ELECTROSTATICS */
1114             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1115             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1116
1117             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1118
1119             /* Update potential sum for this i atom from the interaction with this j atom. */
1120             velec            = _mm256_and_ps(velec,cutoff_mask);
1121             velec            = _mm256_andnot_ps(dummy_mask,velec);
1122             velecsum         = _mm256_add_ps(velecsum,velec);
1123
1124             fscal            = felec;
1125
1126             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1127
1128             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1129
1130             /* Calculate temporary vectorial force */
1131             tx               = _mm256_mul_ps(fscal,dx21);
1132             ty               = _mm256_mul_ps(fscal,dy21);
1133             tz               = _mm256_mul_ps(fscal,dz21);
1134
1135             /* Update vectorial force */
1136             fix2             = _mm256_add_ps(fix2,tx);
1137             fiy2             = _mm256_add_ps(fiy2,ty);
1138             fiz2             = _mm256_add_ps(fiz2,tz);
1139
1140             fjx1             = _mm256_add_ps(fjx1,tx);
1141             fjy1             = _mm256_add_ps(fjy1,ty);
1142             fjz1             = _mm256_add_ps(fjz1,tz);
1143
1144             }
1145
1146             /**************************
1147              * CALCULATE INTERACTIONS *
1148              **************************/
1149
1150             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1151             {
1152
1153             /* REACTION-FIELD ELECTROSTATICS */
1154             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1155             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1156
1157             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1158
1159             /* Update potential sum for this i atom from the interaction with this j atom. */
1160             velec            = _mm256_and_ps(velec,cutoff_mask);
1161             velec            = _mm256_andnot_ps(dummy_mask,velec);
1162             velecsum         = _mm256_add_ps(velecsum,velec);
1163
1164             fscal            = felec;
1165
1166             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1167
1168             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1169
1170             /* Calculate temporary vectorial force */
1171             tx               = _mm256_mul_ps(fscal,dx22);
1172             ty               = _mm256_mul_ps(fscal,dy22);
1173             tz               = _mm256_mul_ps(fscal,dz22);
1174
1175             /* Update vectorial force */
1176             fix2             = _mm256_add_ps(fix2,tx);
1177             fiy2             = _mm256_add_ps(fiy2,ty);
1178             fiz2             = _mm256_add_ps(fiz2,tz);
1179
1180             fjx2             = _mm256_add_ps(fjx2,tx);
1181             fjy2             = _mm256_add_ps(fjy2,ty);
1182             fjz2             = _mm256_add_ps(fjz2,tz);
1183
1184             }
1185
1186             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1187             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1188             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1189             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1190             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1191             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1192             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1193             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1194
1195             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1196                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1197
1198             /* Inner loop uses 359 flops */
1199         }
1200
1201         /* End of innermost loop */
1202
1203         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1204                                                  f+i_coord_offset,fshift+i_shift_offset);
1205
1206         ggid                        = gid[iidx];
1207         /* Update potential energies */
1208         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1209         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1210
1211         /* Increment number of inner iterations */
1212         inneriter                  += j_index_end - j_index_start;
1213
1214         /* Outer loop uses 20 flops */
1215     }
1216
1217     /* Increment number of outer iterations */
1218     outeriter        += nri;
1219
1220     /* Update outer/inner flops */
1221
1222     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*359);
1223 }
1224 /*
1225  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_256_single
1226  * Electrostatics interaction: ReactionField
1227  * VdW interaction:            LennardJones
1228  * Geometry:                   Water3-Water3
1229  * Calculate force/pot:        Force
1230  */
1231 void
1232 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_avx_256_single
1233                     (t_nblist * gmx_restrict                nlist,
1234                      rvec * gmx_restrict                    xx,
1235                      rvec * gmx_restrict                    ff,
1236                      t_forcerec * gmx_restrict              fr,
1237                      t_mdatoms * gmx_restrict               mdatoms,
1238                      nb_kernel_data_t * gmx_restrict        kernel_data,
1239                      t_nrnb * gmx_restrict                  nrnb)
1240 {
1241     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1242      * just 0 for non-waters.
1243      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1244      * jnr indices corresponding to data put in the four positions in the SIMD register.
1245      */
1246     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1247     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1248     int              jnrA,jnrB,jnrC,jnrD;
1249     int              jnrE,jnrF,jnrG,jnrH;
1250     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1251     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1252     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1253     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1254     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1255     real             rcutoff_scalar;
1256     real             *shiftvec,*fshift,*x,*f;
1257     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1258     real             scratch[4*DIM];
1259     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1260     real *           vdwioffsetptr0;
1261     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1262     real *           vdwioffsetptr1;
1263     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1264     real *           vdwioffsetptr2;
1265     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1266     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1267     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1268     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1269     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1270     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1271     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1272     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1273     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1274     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1275     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1276     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1277     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1278     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1279     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1280     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1281     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1282     real             *charge;
1283     int              nvdwtype;
1284     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1285     int              *vdwtype;
1286     real             *vdwparam;
1287     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1288     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1289     __m256           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1290     real             rswitch_scalar,d_scalar;
1291     __m256           dummy_mask,cutoff_mask;
1292     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1293     __m256           one     = _mm256_set1_ps(1.0);
1294     __m256           two     = _mm256_set1_ps(2.0);
1295     x                = xx[0];
1296     f                = ff[0];
1297
1298     nri              = nlist->nri;
1299     iinr             = nlist->iinr;
1300     jindex           = nlist->jindex;
1301     jjnr             = nlist->jjnr;
1302     shiftidx         = nlist->shift;
1303     gid              = nlist->gid;
1304     shiftvec         = fr->shift_vec[0];
1305     fshift           = fr->fshift[0];
1306     facel            = _mm256_set1_ps(fr->epsfac);
1307     charge           = mdatoms->chargeA;
1308     krf              = _mm256_set1_ps(fr->ic->k_rf);
1309     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1310     crf              = _mm256_set1_ps(fr->ic->c_rf);
1311     nvdwtype         = fr->ntype;
1312     vdwparam         = fr->nbfp;
1313     vdwtype          = mdatoms->typeA;
1314
1315     /* Setup water-specific parameters */
1316     inr              = nlist->iinr[0];
1317     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1318     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1319     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1320     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1321
1322     jq0              = _mm256_set1_ps(charge[inr+0]);
1323     jq1              = _mm256_set1_ps(charge[inr+1]);
1324     jq2              = _mm256_set1_ps(charge[inr+2]);
1325     vdwjidx0A        = 2*vdwtype[inr+0];
1326     qq00             = _mm256_mul_ps(iq0,jq0);
1327     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1328     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1329     qq01             = _mm256_mul_ps(iq0,jq1);
1330     qq02             = _mm256_mul_ps(iq0,jq2);
1331     qq10             = _mm256_mul_ps(iq1,jq0);
1332     qq11             = _mm256_mul_ps(iq1,jq1);
1333     qq12             = _mm256_mul_ps(iq1,jq2);
1334     qq20             = _mm256_mul_ps(iq2,jq0);
1335     qq21             = _mm256_mul_ps(iq2,jq1);
1336     qq22             = _mm256_mul_ps(iq2,jq2);
1337
1338     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1339     rcutoff_scalar   = fr->rcoulomb;
1340     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1341     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1342
1343     rswitch_scalar   = fr->rvdw_switch;
1344     rswitch          = _mm256_set1_ps(rswitch_scalar);
1345     /* Setup switch parameters */
1346     d_scalar         = rcutoff_scalar-rswitch_scalar;
1347     d                = _mm256_set1_ps(d_scalar);
1348     swV3             = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1349     swV4             = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1350     swV5             = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1351     swF2             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1352     swF3             = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1353     swF4             = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1354
1355     /* Avoid stupid compiler warnings */
1356     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1357     j_coord_offsetA = 0;
1358     j_coord_offsetB = 0;
1359     j_coord_offsetC = 0;
1360     j_coord_offsetD = 0;
1361     j_coord_offsetE = 0;
1362     j_coord_offsetF = 0;
1363     j_coord_offsetG = 0;
1364     j_coord_offsetH = 0;
1365
1366     outeriter        = 0;
1367     inneriter        = 0;
1368
1369     for(iidx=0;iidx<4*DIM;iidx++)
1370     {
1371         scratch[iidx] = 0.0;
1372     }
1373
1374     /* Start outer loop over neighborlists */
1375     for(iidx=0; iidx<nri; iidx++)
1376     {
1377         /* Load shift vector for this list */
1378         i_shift_offset   = DIM*shiftidx[iidx];
1379
1380         /* Load limits for loop over neighbors */
1381         j_index_start    = jindex[iidx];
1382         j_index_end      = jindex[iidx+1];
1383
1384         /* Get outer coordinate index */
1385         inr              = iinr[iidx];
1386         i_coord_offset   = DIM*inr;
1387
1388         /* Load i particle coords and add shift vector */
1389         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1390                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1391
1392         fix0             = _mm256_setzero_ps();
1393         fiy0             = _mm256_setzero_ps();
1394         fiz0             = _mm256_setzero_ps();
1395         fix1             = _mm256_setzero_ps();
1396         fiy1             = _mm256_setzero_ps();
1397         fiz1             = _mm256_setzero_ps();
1398         fix2             = _mm256_setzero_ps();
1399         fiy2             = _mm256_setzero_ps();
1400         fiz2             = _mm256_setzero_ps();
1401
1402         /* Start inner kernel loop */
1403         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1404         {
1405
1406             /* Get j neighbor index, and coordinate index */
1407             jnrA             = jjnr[jidx];
1408             jnrB             = jjnr[jidx+1];
1409             jnrC             = jjnr[jidx+2];
1410             jnrD             = jjnr[jidx+3];
1411             jnrE             = jjnr[jidx+4];
1412             jnrF             = jjnr[jidx+5];
1413             jnrG             = jjnr[jidx+6];
1414             jnrH             = jjnr[jidx+7];
1415             j_coord_offsetA  = DIM*jnrA;
1416             j_coord_offsetB  = DIM*jnrB;
1417             j_coord_offsetC  = DIM*jnrC;
1418             j_coord_offsetD  = DIM*jnrD;
1419             j_coord_offsetE  = DIM*jnrE;
1420             j_coord_offsetF  = DIM*jnrF;
1421             j_coord_offsetG  = DIM*jnrG;
1422             j_coord_offsetH  = DIM*jnrH;
1423
1424             /* load j atom coordinates */
1425             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1426                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1427                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1428                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1429                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1430
1431             /* Calculate displacement vector */
1432             dx00             = _mm256_sub_ps(ix0,jx0);
1433             dy00             = _mm256_sub_ps(iy0,jy0);
1434             dz00             = _mm256_sub_ps(iz0,jz0);
1435             dx01             = _mm256_sub_ps(ix0,jx1);
1436             dy01             = _mm256_sub_ps(iy0,jy1);
1437             dz01             = _mm256_sub_ps(iz0,jz1);
1438             dx02             = _mm256_sub_ps(ix0,jx2);
1439             dy02             = _mm256_sub_ps(iy0,jy2);
1440             dz02             = _mm256_sub_ps(iz0,jz2);
1441             dx10             = _mm256_sub_ps(ix1,jx0);
1442             dy10             = _mm256_sub_ps(iy1,jy0);
1443             dz10             = _mm256_sub_ps(iz1,jz0);
1444             dx11             = _mm256_sub_ps(ix1,jx1);
1445             dy11             = _mm256_sub_ps(iy1,jy1);
1446             dz11             = _mm256_sub_ps(iz1,jz1);
1447             dx12             = _mm256_sub_ps(ix1,jx2);
1448             dy12             = _mm256_sub_ps(iy1,jy2);
1449             dz12             = _mm256_sub_ps(iz1,jz2);
1450             dx20             = _mm256_sub_ps(ix2,jx0);
1451             dy20             = _mm256_sub_ps(iy2,jy0);
1452             dz20             = _mm256_sub_ps(iz2,jz0);
1453             dx21             = _mm256_sub_ps(ix2,jx1);
1454             dy21             = _mm256_sub_ps(iy2,jy1);
1455             dz21             = _mm256_sub_ps(iz2,jz1);
1456             dx22             = _mm256_sub_ps(ix2,jx2);
1457             dy22             = _mm256_sub_ps(iy2,jy2);
1458             dz22             = _mm256_sub_ps(iz2,jz2);
1459
1460             /* Calculate squared distance and things based on it */
1461             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1462             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1463             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1464             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1465             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1466             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1467             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1468             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1469             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1470
1471             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1472             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1473             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1474             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1475             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1476             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1477             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1478             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1479             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1480
1481             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1482             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1483             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1484             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1485             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1486             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1487             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1488             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1489             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1490
1491             fjx0             = _mm256_setzero_ps();
1492             fjy0             = _mm256_setzero_ps();
1493             fjz0             = _mm256_setzero_ps();
1494             fjx1             = _mm256_setzero_ps();
1495             fjy1             = _mm256_setzero_ps();
1496             fjz1             = _mm256_setzero_ps();
1497             fjx2             = _mm256_setzero_ps();
1498             fjy2             = _mm256_setzero_ps();
1499             fjz2             = _mm256_setzero_ps();
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1506             {
1507
1508             r00              = _mm256_mul_ps(rsq00,rinv00);
1509
1510             /* REACTION-FIELD ELECTROSTATICS */
1511             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1512
1513             /* LENNARD-JONES DISPERSION/REPULSION */
1514
1515             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1516             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1517             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1518             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1519             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1520
1521             d                = _mm256_sub_ps(r00,rswitch);
1522             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1523             d2               = _mm256_mul_ps(d,d);
1524             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)))))));
1525
1526             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1527
1528             /* Evaluate switch function */
1529             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1530             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1531             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1532
1533             fscal            = _mm256_add_ps(felec,fvdw);
1534
1535             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1536
1537             /* Calculate temporary vectorial force */
1538             tx               = _mm256_mul_ps(fscal,dx00);
1539             ty               = _mm256_mul_ps(fscal,dy00);
1540             tz               = _mm256_mul_ps(fscal,dz00);
1541
1542             /* Update vectorial force */
1543             fix0             = _mm256_add_ps(fix0,tx);
1544             fiy0             = _mm256_add_ps(fiy0,ty);
1545             fiz0             = _mm256_add_ps(fiz0,tz);
1546
1547             fjx0             = _mm256_add_ps(fjx0,tx);
1548             fjy0             = _mm256_add_ps(fjy0,ty);
1549             fjz0             = _mm256_add_ps(fjz0,tz);
1550
1551             }
1552
1553             /**************************
1554              * CALCULATE INTERACTIONS *
1555              **************************/
1556
1557             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1558             {
1559
1560             /* REACTION-FIELD ELECTROSTATICS */
1561             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1562
1563             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
1564
1565             fscal            = felec;
1566
1567             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1568
1569             /* Calculate temporary vectorial force */
1570             tx               = _mm256_mul_ps(fscal,dx01);
1571             ty               = _mm256_mul_ps(fscal,dy01);
1572             tz               = _mm256_mul_ps(fscal,dz01);
1573
1574             /* Update vectorial force */
1575             fix0             = _mm256_add_ps(fix0,tx);
1576             fiy0             = _mm256_add_ps(fiy0,ty);
1577             fiz0             = _mm256_add_ps(fiz0,tz);
1578
1579             fjx1             = _mm256_add_ps(fjx1,tx);
1580             fjy1             = _mm256_add_ps(fjy1,ty);
1581             fjz1             = _mm256_add_ps(fjz1,tz);
1582
1583             }
1584
1585             /**************************
1586              * CALCULATE INTERACTIONS *
1587              **************************/
1588
1589             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1590             {
1591
1592             /* REACTION-FIELD ELECTROSTATICS */
1593             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1594
1595             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
1596
1597             fscal            = felec;
1598
1599             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1600
1601             /* Calculate temporary vectorial force */
1602             tx               = _mm256_mul_ps(fscal,dx02);
1603             ty               = _mm256_mul_ps(fscal,dy02);
1604             tz               = _mm256_mul_ps(fscal,dz02);
1605
1606             /* Update vectorial force */
1607             fix0             = _mm256_add_ps(fix0,tx);
1608             fiy0             = _mm256_add_ps(fiy0,ty);
1609             fiz0             = _mm256_add_ps(fiz0,tz);
1610
1611             fjx2             = _mm256_add_ps(fjx2,tx);
1612             fjy2             = _mm256_add_ps(fjy2,ty);
1613             fjz2             = _mm256_add_ps(fjz2,tz);
1614
1615             }
1616
1617             /**************************
1618              * CALCULATE INTERACTIONS *
1619              **************************/
1620
1621             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1622             {
1623
1624             /* REACTION-FIELD ELECTROSTATICS */
1625             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1626
1627             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1628
1629             fscal            = felec;
1630
1631             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1632
1633             /* Calculate temporary vectorial force */
1634             tx               = _mm256_mul_ps(fscal,dx10);
1635             ty               = _mm256_mul_ps(fscal,dy10);
1636             tz               = _mm256_mul_ps(fscal,dz10);
1637
1638             /* Update vectorial force */
1639             fix1             = _mm256_add_ps(fix1,tx);
1640             fiy1             = _mm256_add_ps(fiy1,ty);
1641             fiz1             = _mm256_add_ps(fiz1,tz);
1642
1643             fjx0             = _mm256_add_ps(fjx0,tx);
1644             fjy0             = _mm256_add_ps(fjy0,ty);
1645             fjz0             = _mm256_add_ps(fjz0,tz);
1646
1647             }
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1654             {
1655
1656             /* REACTION-FIELD ELECTROSTATICS */
1657             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1658
1659             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1660
1661             fscal            = felec;
1662
1663             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1664
1665             /* Calculate temporary vectorial force */
1666             tx               = _mm256_mul_ps(fscal,dx11);
1667             ty               = _mm256_mul_ps(fscal,dy11);
1668             tz               = _mm256_mul_ps(fscal,dz11);
1669
1670             /* Update vectorial force */
1671             fix1             = _mm256_add_ps(fix1,tx);
1672             fiy1             = _mm256_add_ps(fiy1,ty);
1673             fiz1             = _mm256_add_ps(fiz1,tz);
1674
1675             fjx1             = _mm256_add_ps(fjx1,tx);
1676             fjy1             = _mm256_add_ps(fjy1,ty);
1677             fjz1             = _mm256_add_ps(fjz1,tz);
1678
1679             }
1680
1681             /**************************
1682              * CALCULATE INTERACTIONS *
1683              **************************/
1684
1685             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1686             {
1687
1688             /* REACTION-FIELD ELECTROSTATICS */
1689             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1690
1691             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1692
1693             fscal            = felec;
1694
1695             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1696
1697             /* Calculate temporary vectorial force */
1698             tx               = _mm256_mul_ps(fscal,dx12);
1699             ty               = _mm256_mul_ps(fscal,dy12);
1700             tz               = _mm256_mul_ps(fscal,dz12);
1701
1702             /* Update vectorial force */
1703             fix1             = _mm256_add_ps(fix1,tx);
1704             fiy1             = _mm256_add_ps(fiy1,ty);
1705             fiz1             = _mm256_add_ps(fiz1,tz);
1706
1707             fjx2             = _mm256_add_ps(fjx2,tx);
1708             fjy2             = _mm256_add_ps(fjy2,ty);
1709             fjz2             = _mm256_add_ps(fjz2,tz);
1710
1711             }
1712
1713             /**************************
1714              * CALCULATE INTERACTIONS *
1715              **************************/
1716
1717             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1718             {
1719
1720             /* REACTION-FIELD ELECTROSTATICS */
1721             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1722
1723             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1724
1725             fscal            = felec;
1726
1727             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1728
1729             /* Calculate temporary vectorial force */
1730             tx               = _mm256_mul_ps(fscal,dx20);
1731             ty               = _mm256_mul_ps(fscal,dy20);
1732             tz               = _mm256_mul_ps(fscal,dz20);
1733
1734             /* Update vectorial force */
1735             fix2             = _mm256_add_ps(fix2,tx);
1736             fiy2             = _mm256_add_ps(fiy2,ty);
1737             fiz2             = _mm256_add_ps(fiz2,tz);
1738
1739             fjx0             = _mm256_add_ps(fjx0,tx);
1740             fjy0             = _mm256_add_ps(fjy0,ty);
1741             fjz0             = _mm256_add_ps(fjz0,tz);
1742
1743             }
1744
1745             /**************************
1746              * CALCULATE INTERACTIONS *
1747              **************************/
1748
1749             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1750             {
1751
1752             /* REACTION-FIELD ELECTROSTATICS */
1753             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1754
1755             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1756
1757             fscal            = felec;
1758
1759             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1760
1761             /* Calculate temporary vectorial force */
1762             tx               = _mm256_mul_ps(fscal,dx21);
1763             ty               = _mm256_mul_ps(fscal,dy21);
1764             tz               = _mm256_mul_ps(fscal,dz21);
1765
1766             /* Update vectorial force */
1767             fix2             = _mm256_add_ps(fix2,tx);
1768             fiy2             = _mm256_add_ps(fiy2,ty);
1769             fiz2             = _mm256_add_ps(fiz2,tz);
1770
1771             fjx1             = _mm256_add_ps(fjx1,tx);
1772             fjy1             = _mm256_add_ps(fjy1,ty);
1773             fjz1             = _mm256_add_ps(fjz1,tz);
1774
1775             }
1776
1777             /**************************
1778              * CALCULATE INTERACTIONS *
1779              **************************/
1780
1781             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1782             {
1783
1784             /* REACTION-FIELD ELECTROSTATICS */
1785             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1786
1787             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1788
1789             fscal            = felec;
1790
1791             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1792
1793             /* Calculate temporary vectorial force */
1794             tx               = _mm256_mul_ps(fscal,dx22);
1795             ty               = _mm256_mul_ps(fscal,dy22);
1796             tz               = _mm256_mul_ps(fscal,dz22);
1797
1798             /* Update vectorial force */
1799             fix2             = _mm256_add_ps(fix2,tx);
1800             fiy2             = _mm256_add_ps(fiy2,ty);
1801             fiz2             = _mm256_add_ps(fiz2,tz);
1802
1803             fjx2             = _mm256_add_ps(fjx2,tx);
1804             fjy2             = _mm256_add_ps(fjy2,ty);
1805             fjz2             = _mm256_add_ps(fjz2,tz);
1806
1807             }
1808
1809             fjptrA             = f+j_coord_offsetA;
1810             fjptrB             = f+j_coord_offsetB;
1811             fjptrC             = f+j_coord_offsetC;
1812             fjptrD             = f+j_coord_offsetD;
1813             fjptrE             = f+j_coord_offsetE;
1814             fjptrF             = f+j_coord_offsetF;
1815             fjptrG             = f+j_coord_offsetG;
1816             fjptrH             = f+j_coord_offsetH;
1817
1818             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1819                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1820
1821             /* Inner loop uses 301 flops */
1822         }
1823
1824         if(jidx<j_index_end)
1825         {
1826
1827             /* Get j neighbor index, and coordinate index */
1828             jnrlistA         = jjnr[jidx];
1829             jnrlistB         = jjnr[jidx+1];
1830             jnrlistC         = jjnr[jidx+2];
1831             jnrlistD         = jjnr[jidx+3];
1832             jnrlistE         = jjnr[jidx+4];
1833             jnrlistF         = jjnr[jidx+5];
1834             jnrlistG         = jjnr[jidx+6];
1835             jnrlistH         = jjnr[jidx+7];
1836             /* Sign of each element will be negative for non-real atoms.
1837              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1838              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1839              */
1840             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1841                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1842
1843             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1844             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1845             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1846             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1847             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1848             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1849             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1850             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1851             j_coord_offsetA  = DIM*jnrA;
1852             j_coord_offsetB  = DIM*jnrB;
1853             j_coord_offsetC  = DIM*jnrC;
1854             j_coord_offsetD  = DIM*jnrD;
1855             j_coord_offsetE  = DIM*jnrE;
1856             j_coord_offsetF  = DIM*jnrF;
1857             j_coord_offsetG  = DIM*jnrG;
1858             j_coord_offsetH  = DIM*jnrH;
1859
1860             /* load j atom coordinates */
1861             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1862                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1863                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1864                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1865                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1866
1867             /* Calculate displacement vector */
1868             dx00             = _mm256_sub_ps(ix0,jx0);
1869             dy00             = _mm256_sub_ps(iy0,jy0);
1870             dz00             = _mm256_sub_ps(iz0,jz0);
1871             dx01             = _mm256_sub_ps(ix0,jx1);
1872             dy01             = _mm256_sub_ps(iy0,jy1);
1873             dz01             = _mm256_sub_ps(iz0,jz1);
1874             dx02             = _mm256_sub_ps(ix0,jx2);
1875             dy02             = _mm256_sub_ps(iy0,jy2);
1876             dz02             = _mm256_sub_ps(iz0,jz2);
1877             dx10             = _mm256_sub_ps(ix1,jx0);
1878             dy10             = _mm256_sub_ps(iy1,jy0);
1879             dz10             = _mm256_sub_ps(iz1,jz0);
1880             dx11             = _mm256_sub_ps(ix1,jx1);
1881             dy11             = _mm256_sub_ps(iy1,jy1);
1882             dz11             = _mm256_sub_ps(iz1,jz1);
1883             dx12             = _mm256_sub_ps(ix1,jx2);
1884             dy12             = _mm256_sub_ps(iy1,jy2);
1885             dz12             = _mm256_sub_ps(iz1,jz2);
1886             dx20             = _mm256_sub_ps(ix2,jx0);
1887             dy20             = _mm256_sub_ps(iy2,jy0);
1888             dz20             = _mm256_sub_ps(iz2,jz0);
1889             dx21             = _mm256_sub_ps(ix2,jx1);
1890             dy21             = _mm256_sub_ps(iy2,jy1);
1891             dz21             = _mm256_sub_ps(iz2,jz1);
1892             dx22             = _mm256_sub_ps(ix2,jx2);
1893             dy22             = _mm256_sub_ps(iy2,jy2);
1894             dz22             = _mm256_sub_ps(iz2,jz2);
1895
1896             /* Calculate squared distance and things based on it */
1897             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1898             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1899             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1900             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1901             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1902             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1903             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1904             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1905             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1906
1907             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1908             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1909             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1910             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1911             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1912             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1913             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1914             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1915             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1916
1917             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1918             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1919             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1920             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1921             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1922             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1923             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1924             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1925             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1926
1927             fjx0             = _mm256_setzero_ps();
1928             fjy0             = _mm256_setzero_ps();
1929             fjz0             = _mm256_setzero_ps();
1930             fjx1             = _mm256_setzero_ps();
1931             fjy1             = _mm256_setzero_ps();
1932             fjz1             = _mm256_setzero_ps();
1933             fjx2             = _mm256_setzero_ps();
1934             fjy2             = _mm256_setzero_ps();
1935             fjz2             = _mm256_setzero_ps();
1936
1937             /**************************
1938              * CALCULATE INTERACTIONS *
1939              **************************/
1940
1941             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1942             {
1943
1944             r00              = _mm256_mul_ps(rsq00,rinv00);
1945             r00              = _mm256_andnot_ps(dummy_mask,r00);
1946
1947             /* REACTION-FIELD ELECTROSTATICS */
1948             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1949
1950             /* LENNARD-JONES DISPERSION/REPULSION */
1951
1952             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1953             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
1954             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1955             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1956             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1957
1958             d                = _mm256_sub_ps(r00,rswitch);
1959             d                = _mm256_max_ps(d,_mm256_setzero_ps());
1960             d2               = _mm256_mul_ps(d,d);
1961             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)))))));
1962
1963             dsw              = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1964
1965             /* Evaluate switch function */
1966             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1967             fvdw             = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1968             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1969
1970             fscal            = _mm256_add_ps(felec,fvdw);
1971
1972             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1973
1974             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1975
1976             /* Calculate temporary vectorial force */
1977             tx               = _mm256_mul_ps(fscal,dx00);
1978             ty               = _mm256_mul_ps(fscal,dy00);
1979             tz               = _mm256_mul_ps(fscal,dz00);
1980
1981             /* Update vectorial force */
1982             fix0             = _mm256_add_ps(fix0,tx);
1983             fiy0             = _mm256_add_ps(fiy0,ty);
1984             fiz0             = _mm256_add_ps(fiz0,tz);
1985
1986             fjx0             = _mm256_add_ps(fjx0,tx);
1987             fjy0             = _mm256_add_ps(fjy0,ty);
1988             fjz0             = _mm256_add_ps(fjz0,tz);
1989
1990             }
1991
1992             /**************************
1993              * CALCULATE INTERACTIONS *
1994              **************************/
1995
1996             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1997             {
1998
1999             /* REACTION-FIELD ELECTROSTATICS */
2000             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
2001
2002             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
2003
2004             fscal            = felec;
2005
2006             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2007
2008             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2009
2010             /* Calculate temporary vectorial force */
2011             tx               = _mm256_mul_ps(fscal,dx01);
2012             ty               = _mm256_mul_ps(fscal,dy01);
2013             tz               = _mm256_mul_ps(fscal,dz01);
2014
2015             /* Update vectorial force */
2016             fix0             = _mm256_add_ps(fix0,tx);
2017             fiy0             = _mm256_add_ps(fiy0,ty);
2018             fiz0             = _mm256_add_ps(fiz0,tz);
2019
2020             fjx1             = _mm256_add_ps(fjx1,tx);
2021             fjy1             = _mm256_add_ps(fjy1,ty);
2022             fjz1             = _mm256_add_ps(fjz1,tz);
2023
2024             }
2025
2026             /**************************
2027              * CALCULATE INTERACTIONS *
2028              **************************/
2029
2030             if (gmx_mm256_any_lt(rsq02,rcutoff2))
2031             {
2032
2033             /* REACTION-FIELD ELECTROSTATICS */
2034             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
2035
2036             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
2037
2038             fscal            = felec;
2039
2040             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2041
2042             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2043
2044             /* Calculate temporary vectorial force */
2045             tx               = _mm256_mul_ps(fscal,dx02);
2046             ty               = _mm256_mul_ps(fscal,dy02);
2047             tz               = _mm256_mul_ps(fscal,dz02);
2048
2049             /* Update vectorial force */
2050             fix0             = _mm256_add_ps(fix0,tx);
2051             fiy0             = _mm256_add_ps(fiy0,ty);
2052             fiz0             = _mm256_add_ps(fiz0,tz);
2053
2054             fjx2             = _mm256_add_ps(fjx2,tx);
2055             fjy2             = _mm256_add_ps(fjy2,ty);
2056             fjz2             = _mm256_add_ps(fjz2,tz);
2057
2058             }
2059
2060             /**************************
2061              * CALCULATE INTERACTIONS *
2062              **************************/
2063
2064             if (gmx_mm256_any_lt(rsq10,rcutoff2))
2065             {
2066
2067             /* REACTION-FIELD ELECTROSTATICS */
2068             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
2069
2070             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
2071
2072             fscal            = felec;
2073
2074             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2075
2076             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2077
2078             /* Calculate temporary vectorial force */
2079             tx               = _mm256_mul_ps(fscal,dx10);
2080             ty               = _mm256_mul_ps(fscal,dy10);
2081             tz               = _mm256_mul_ps(fscal,dz10);
2082
2083             /* Update vectorial force */
2084             fix1             = _mm256_add_ps(fix1,tx);
2085             fiy1             = _mm256_add_ps(fiy1,ty);
2086             fiz1             = _mm256_add_ps(fiz1,tz);
2087
2088             fjx0             = _mm256_add_ps(fjx0,tx);
2089             fjy0             = _mm256_add_ps(fjy0,ty);
2090             fjz0             = _mm256_add_ps(fjz0,tz);
2091
2092             }
2093
2094             /**************************
2095              * CALCULATE INTERACTIONS *
2096              **************************/
2097
2098             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2099             {
2100
2101             /* REACTION-FIELD ELECTROSTATICS */
2102             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2103
2104             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2105
2106             fscal            = felec;
2107
2108             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2109
2110             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2111
2112             /* Calculate temporary vectorial force */
2113             tx               = _mm256_mul_ps(fscal,dx11);
2114             ty               = _mm256_mul_ps(fscal,dy11);
2115             tz               = _mm256_mul_ps(fscal,dz11);
2116
2117             /* Update vectorial force */
2118             fix1             = _mm256_add_ps(fix1,tx);
2119             fiy1             = _mm256_add_ps(fiy1,ty);
2120             fiz1             = _mm256_add_ps(fiz1,tz);
2121
2122             fjx1             = _mm256_add_ps(fjx1,tx);
2123             fjy1             = _mm256_add_ps(fjy1,ty);
2124             fjz1             = _mm256_add_ps(fjz1,tz);
2125
2126             }
2127
2128             /**************************
2129              * CALCULATE INTERACTIONS *
2130              **************************/
2131
2132             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2133             {
2134
2135             /* REACTION-FIELD ELECTROSTATICS */
2136             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2137
2138             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2139
2140             fscal            = felec;
2141
2142             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2143
2144             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2145
2146             /* Calculate temporary vectorial force */
2147             tx               = _mm256_mul_ps(fscal,dx12);
2148             ty               = _mm256_mul_ps(fscal,dy12);
2149             tz               = _mm256_mul_ps(fscal,dz12);
2150
2151             /* Update vectorial force */
2152             fix1             = _mm256_add_ps(fix1,tx);
2153             fiy1             = _mm256_add_ps(fiy1,ty);
2154             fiz1             = _mm256_add_ps(fiz1,tz);
2155
2156             fjx2             = _mm256_add_ps(fjx2,tx);
2157             fjy2             = _mm256_add_ps(fjy2,ty);
2158             fjz2             = _mm256_add_ps(fjz2,tz);
2159
2160             }
2161
2162             /**************************
2163              * CALCULATE INTERACTIONS *
2164              **************************/
2165
2166             if (gmx_mm256_any_lt(rsq20,rcutoff2))
2167             {
2168
2169             /* REACTION-FIELD ELECTROSTATICS */
2170             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
2171
2172             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
2173
2174             fscal            = felec;
2175
2176             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2177
2178             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2179
2180             /* Calculate temporary vectorial force */
2181             tx               = _mm256_mul_ps(fscal,dx20);
2182             ty               = _mm256_mul_ps(fscal,dy20);
2183             tz               = _mm256_mul_ps(fscal,dz20);
2184
2185             /* Update vectorial force */
2186             fix2             = _mm256_add_ps(fix2,tx);
2187             fiy2             = _mm256_add_ps(fiy2,ty);
2188             fiz2             = _mm256_add_ps(fiz2,tz);
2189
2190             fjx0             = _mm256_add_ps(fjx0,tx);
2191             fjy0             = _mm256_add_ps(fjy0,ty);
2192             fjz0             = _mm256_add_ps(fjz0,tz);
2193
2194             }
2195
2196             /**************************
2197              * CALCULATE INTERACTIONS *
2198              **************************/
2199
2200             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2201             {
2202
2203             /* REACTION-FIELD ELECTROSTATICS */
2204             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2205
2206             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2207
2208             fscal            = felec;
2209
2210             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2211
2212             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2213
2214             /* Calculate temporary vectorial force */
2215             tx               = _mm256_mul_ps(fscal,dx21);
2216             ty               = _mm256_mul_ps(fscal,dy21);
2217             tz               = _mm256_mul_ps(fscal,dz21);
2218
2219             /* Update vectorial force */
2220             fix2             = _mm256_add_ps(fix2,tx);
2221             fiy2             = _mm256_add_ps(fiy2,ty);
2222             fiz2             = _mm256_add_ps(fiz2,tz);
2223
2224             fjx1             = _mm256_add_ps(fjx1,tx);
2225             fjy1             = _mm256_add_ps(fjy1,ty);
2226             fjz1             = _mm256_add_ps(fjz1,tz);
2227
2228             }
2229
2230             /**************************
2231              * CALCULATE INTERACTIONS *
2232              **************************/
2233
2234             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2235             {
2236
2237             /* REACTION-FIELD ELECTROSTATICS */
2238             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2239
2240             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2241
2242             fscal            = felec;
2243
2244             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2245
2246             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2247
2248             /* Calculate temporary vectorial force */
2249             tx               = _mm256_mul_ps(fscal,dx22);
2250             ty               = _mm256_mul_ps(fscal,dy22);
2251             tz               = _mm256_mul_ps(fscal,dz22);
2252
2253             /* Update vectorial force */
2254             fix2             = _mm256_add_ps(fix2,tx);
2255             fiy2             = _mm256_add_ps(fiy2,ty);
2256             fiz2             = _mm256_add_ps(fiz2,tz);
2257
2258             fjx2             = _mm256_add_ps(fjx2,tx);
2259             fjy2             = _mm256_add_ps(fjy2,ty);
2260             fjz2             = _mm256_add_ps(fjz2,tz);
2261
2262             }
2263
2264             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2265             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2266             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2267             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2268             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2269             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2270             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2271             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2272
2273             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2274                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2275
2276             /* Inner loop uses 302 flops */
2277         }
2278
2279         /* End of innermost loop */
2280
2281         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2282                                                  f+i_coord_offset,fshift+i_shift_offset);
2283
2284         /* Increment number of inner iterations */
2285         inneriter                  += j_index_end - j_index_start;
2286
2287         /* Outer loop uses 18 flops */
2288     }
2289
2290     /* Increment number of outer iterations */
2291     outeriter        += nri;
2292
2293     /* Update outer/inner flops */
2294
2295     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*302);
2296 }