src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     real *           vdwioffsetptr3;
  95     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  96     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  97     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  98     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  99     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 100     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
 101     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 102     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
 103     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 104     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 105     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 106     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 107     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 108     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 109     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 110     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 111     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 112     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 113     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 114     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 115     real             *charge;
 116     int              nvdwtype;
 117     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 118     int              *vdwtype;
 119     real             *vdwparam;
 120     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 121     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 122     __m256           dummy_mask,cutoff_mask;
 123     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 124     __m256           one     = _mm256_set1_ps(1.0);
 125     __m256           two     = _mm256_set1_ps(2.0);
 126     x                = xx[0];
 127     f                = ff[0];
 128
 129     nri              = nlist->nri;
 130     iinr             = nlist->iinr;
 131     jindex           = nlist->jindex;
 132     jjnr             = nlist->jjnr;
 133     shiftidx         = nlist->shift;
 134     gid              = nlist->gid;
 135     shiftvec         = fr->shift_vec[0];
 136     fshift           = fr->fshift[0];
 137     facel            = _mm256_set1_ps(fr->epsfac);
 138     charge           = mdatoms->chargeA;
 139     krf              = _mm256_set1_ps(fr->ic->k_rf);
 140     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 141     crf              = _mm256_set1_ps(fr->ic->c_rf);
 142     nvdwtype         = fr->ntype;
 143     vdwparam         = fr->nbfp;
 144     vdwtype          = mdatoms->typeA;
 145
 146     /* Setup water-specific parameters */
 147     inr              = nlist->iinr[0];
 148     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 149     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 150     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 151     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 152
 153     jq1              = _mm256_set1_ps(charge[inr+1]);
 154     jq2              = _mm256_set1_ps(charge[inr+2]);
 155     jq3              = _mm256_set1_ps(charge[inr+3]);
 156     vdwjidx0A        = 2*vdwtype[inr+0];
 157     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 158     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 159     qq11             = _mm256_mul_ps(iq1,jq1);
 160     qq12             = _mm256_mul_ps(iq1,jq2);
 161     qq13             = _mm256_mul_ps(iq1,jq3);
 162     qq21             = _mm256_mul_ps(iq2,jq1);
 163     qq22             = _mm256_mul_ps(iq2,jq2);
 164     qq23             = _mm256_mul_ps(iq2,jq3);
 165     qq31             = _mm256_mul_ps(iq3,jq1);
 166     qq32             = _mm256_mul_ps(iq3,jq2);
 167     qq33             = _mm256_mul_ps(iq3,jq3);
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173     j_coord_offsetC = 0;
 174     j_coord_offsetD = 0;
 175     j_coord_offsetE = 0;
 176     j_coord_offsetF = 0;
 177     j_coord_offsetG = 0;
 178     j_coord_offsetH = 0;
 179
 180     outeriter        = 0;
 181     inneriter        = 0;
 182
 183     for(iidx=0;iidx<4*DIM;iidx++)
 184     {
 185         scratch[iidx] = 0.0;
 186     }
 187
 188     /* Start outer loop over neighborlists */
 189     for(iidx=0; iidx<nri; iidx++)
 190     {
 191         /* Load shift vector for this list */
 192         i_shift_offset   = DIM*shiftidx[iidx];
 193
 194         /* Load limits for loop over neighbors */
 195         j_index_start    = jindex[iidx];
 196         j_index_end      = jindex[iidx+1];
 197
 198         /* Get outer coordinate index */
 199         inr              = iinr[iidx];
 200         i_coord_offset   = DIM*inr;
 201
 202         /* Load i particle coords and add shift vector */
 203         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 204                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 205
 206         fix0             = _mm256_setzero_ps();
 207         fiy0             = _mm256_setzero_ps();
 208         fiz0             = _mm256_setzero_ps();
 209         fix1             = _mm256_setzero_ps();
 210         fiy1             = _mm256_setzero_ps();
 211         fiz1             = _mm256_setzero_ps();
 212         fix2             = _mm256_setzero_ps();
 213         fiy2             = _mm256_setzero_ps();
 214         fiz2             = _mm256_setzero_ps();
 215         fix3             = _mm256_setzero_ps();
 216         fiy3             = _mm256_setzero_ps();
 217         fiz3             = _mm256_setzero_ps();
 218
 219         /* Reset potential sums */
 220         velecsum         = _mm256_setzero_ps();
 221         vvdwsum          = _mm256_setzero_ps();
 222
 223         /* Start inner kernel loop */
 224         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 225         {
 226
 227             /* Get j neighbor index, and coordinate index */
 228             jnrA             = jjnr[jidx];
 229             jnrB             = jjnr[jidx+1];
 230             jnrC             = jjnr[jidx+2];
 231             jnrD             = jjnr[jidx+3];
 232             jnrE             = jjnr[jidx+4];
 233             jnrF             = jjnr[jidx+5];
 234             jnrG             = jjnr[jidx+6];
 235             jnrH             = jjnr[jidx+7];
 236             j_coord_offsetA  = DIM*jnrA;
 237             j_coord_offsetB  = DIM*jnrB;
 238             j_coord_offsetC  = DIM*jnrC;
 239             j_coord_offsetD  = DIM*jnrD;
 240             j_coord_offsetE  = DIM*jnrE;
 241             j_coord_offsetF  = DIM*jnrF;
 242             j_coord_offsetG  = DIM*jnrG;
 243             j_coord_offsetH  = DIM*jnrH;
 244
 245             /* load j atom coordinates */
 246             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 247                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 248                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 249                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 250                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 251                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 252
 253             /* Calculate displacement vector */
 254             dx00             = _mm256_sub_ps(ix0,jx0);
 255             dy00             = _mm256_sub_ps(iy0,jy0);
 256             dz00             = _mm256_sub_ps(iz0,jz0);
 257             dx11             = _mm256_sub_ps(ix1,jx1);
 258             dy11             = _mm256_sub_ps(iy1,jy1);
 259             dz11             = _mm256_sub_ps(iz1,jz1);
 260             dx12             = _mm256_sub_ps(ix1,jx2);
 261             dy12             = _mm256_sub_ps(iy1,jy2);
 262             dz12             = _mm256_sub_ps(iz1,jz2);
 263             dx13             = _mm256_sub_ps(ix1,jx3);
 264             dy13             = _mm256_sub_ps(iy1,jy3);
 265             dz13             = _mm256_sub_ps(iz1,jz3);
 266             dx21             = _mm256_sub_ps(ix2,jx1);
 267             dy21             = _mm256_sub_ps(iy2,jy1);
 268             dz21             = _mm256_sub_ps(iz2,jz1);
 269             dx22             = _mm256_sub_ps(ix2,jx2);
 270             dy22             = _mm256_sub_ps(iy2,jy2);
 271             dz22             = _mm256_sub_ps(iz2,jz2);
 272             dx23             = _mm256_sub_ps(ix2,jx3);
 273             dy23             = _mm256_sub_ps(iy2,jy3);
 274             dz23             = _mm256_sub_ps(iz2,jz3);
 275             dx31             = _mm256_sub_ps(ix3,jx1);
 276             dy31             = _mm256_sub_ps(iy3,jy1);
 277             dz31             = _mm256_sub_ps(iz3,jz1);
 278             dx32             = _mm256_sub_ps(ix3,jx2);
 279             dy32             = _mm256_sub_ps(iy3,jy2);
 280             dz32             = _mm256_sub_ps(iz3,jz2);
 281             dx33             = _mm256_sub_ps(ix3,jx3);
 282             dy33             = _mm256_sub_ps(iy3,jy3);
 283             dz33             = _mm256_sub_ps(iz3,jz3);
 284
 285             /* Calculate squared distance and things based on it */
 286             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 287             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 288             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 289             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 290             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 291             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 292             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 293             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 294             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 295             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 296
 297             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 298             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 299             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 300             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 301             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 302             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 303             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 304             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 305             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 306
 307             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 308             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 309             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 310             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 311             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 312             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 313             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 314             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 315             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 316             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 317
 318             fjx0             = _mm256_setzero_ps();
 319             fjy0             = _mm256_setzero_ps();
 320             fjz0             = _mm256_setzero_ps();
 321             fjx1             = _mm256_setzero_ps();
 322             fjy1             = _mm256_setzero_ps();
 323             fjz1             = _mm256_setzero_ps();
 324             fjx2             = _mm256_setzero_ps();
 325             fjy2             = _mm256_setzero_ps();
 326             fjz2             = _mm256_setzero_ps();
 327             fjx3             = _mm256_setzero_ps();
 328             fjy3             = _mm256_setzero_ps();
 329             fjz3             = _mm256_setzero_ps();
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             /* LENNARD-JONES DISPERSION/REPULSION */
 336
 337             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 338             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 339             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 340             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 341             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 345
 346             fscal            = fvdw;
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm256_mul_ps(fscal,dx00);
 350             ty               = _mm256_mul_ps(fscal,dy00);
 351             tz               = _mm256_mul_ps(fscal,dz00);
 352
 353             /* Update vectorial force */
 354             fix0             = _mm256_add_ps(fix0,tx);
 355             fiy0             = _mm256_add_ps(fiy0,ty);
 356             fiz0             = _mm256_add_ps(fiz0,tz);
 357
 358             fjx0             = _mm256_add_ps(fjx0,tx);
 359             fjy0             = _mm256_add_ps(fjy0,ty);
 360             fjz0             = _mm256_add_ps(fjz0,tz);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 368             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _mm256_add_ps(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             /* Calculate temporary vectorial force */
 376             tx               = _mm256_mul_ps(fscal,dx11);
 377             ty               = _mm256_mul_ps(fscal,dy11);
 378             tz               = _mm256_mul_ps(fscal,dz11);
 379
 380             /* Update vectorial force */
 381             fix1             = _mm256_add_ps(fix1,tx);
 382             fiy1             = _mm256_add_ps(fiy1,ty);
 383             fiz1             = _mm256_add_ps(fiz1,tz);
 384
 385             fjx1             = _mm256_add_ps(fjx1,tx);
 386             fjy1             = _mm256_add_ps(fjy1,ty);
 387             fjz1             = _mm256_add_ps(fjz1,tz);
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* REACTION-FIELD ELECTROSTATICS */
 394             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 395             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 396
 397             /* Update potential sum for this i atom from the interaction with this j atom. */
 398             velecsum         = _mm256_add_ps(velecsum,velec);
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = _mm256_mul_ps(fscal,dx12);
 404             ty               = _mm256_mul_ps(fscal,dy12);
 405             tz               = _mm256_mul_ps(fscal,dz12);
 406
 407             /* Update vectorial force */
 408             fix1             = _mm256_add_ps(fix1,tx);
 409             fiy1             = _mm256_add_ps(fiy1,ty);
 410             fiz1             = _mm256_add_ps(fiz1,tz);
 411
 412             fjx2             = _mm256_add_ps(fjx2,tx);
 413             fjy2             = _mm256_add_ps(fjy2,ty);
 414             fjz2             = _mm256_add_ps(fjz2,tz);
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             /* REACTION-FIELD ELECTROSTATICS */
 421             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 422             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 423
 424             /* Update potential sum for this i atom from the interaction with this j atom. */
 425             velecsum         = _mm256_add_ps(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = _mm256_mul_ps(fscal,dx13);
 431             ty               = _mm256_mul_ps(fscal,dy13);
 432             tz               = _mm256_mul_ps(fscal,dz13);
 433
 434             /* Update vectorial force */
 435             fix1             = _mm256_add_ps(fix1,tx);
 436             fiy1             = _mm256_add_ps(fiy1,ty);
 437             fiz1             = _mm256_add_ps(fiz1,tz);
 438
 439             fjx3             = _mm256_add_ps(fjx3,tx);
 440             fjy3             = _mm256_add_ps(fjy3,ty);
 441             fjz3             = _mm256_add_ps(fjz3,tz);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 449             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velecsum         = _mm256_add_ps(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm256_mul_ps(fscal,dx21);
 458             ty               = _mm256_mul_ps(fscal,dy21);
 459             tz               = _mm256_mul_ps(fscal,dz21);
 460
 461             /* Update vectorial force */
 462             fix2             = _mm256_add_ps(fix2,tx);
 463             fiy2             = _mm256_add_ps(fiy2,ty);
 464             fiz2             = _mm256_add_ps(fiz2,tz);
 465
 466             fjx1             = _mm256_add_ps(fjx1,tx);
 467             fjy1             = _mm256_add_ps(fjy1,ty);
 468             fjz1             = _mm256_add_ps(fjz1,tz);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* REACTION-FIELD ELECTROSTATICS */
 475             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 476             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm256_add_ps(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm256_mul_ps(fscal,dx22);
 485             ty               = _mm256_mul_ps(fscal,dy22);
 486             tz               = _mm256_mul_ps(fscal,dz22);
 487
 488             /* Update vectorial force */
 489             fix2             = _mm256_add_ps(fix2,tx);
 490             fiy2             = _mm256_add_ps(fiy2,ty);
 491             fiz2             = _mm256_add_ps(fiz2,tz);
 492
 493             fjx2             = _mm256_add_ps(fjx2,tx);
 494             fjy2             = _mm256_add_ps(fjy2,ty);
 495             fjz2             = _mm256_add_ps(fjz2,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 503             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velecsum         = _mm256_add_ps(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm256_mul_ps(fscal,dx23);
 512             ty               = _mm256_mul_ps(fscal,dy23);
 513             tz               = _mm256_mul_ps(fscal,dz23);
 514
 515             /* Update vectorial force */
 516             fix2             = _mm256_add_ps(fix2,tx);
 517             fiy2             = _mm256_add_ps(fiy2,ty);
 518             fiz2             = _mm256_add_ps(fiz2,tz);
 519
 520             fjx3             = _mm256_add_ps(fjx3,tx);
 521             fjy3             = _mm256_add_ps(fjy3,ty);
 522             fjz3             = _mm256_add_ps(fjz3,tz);
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 530             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 531
 532             /* Update potential sum for this i atom from the interaction with this j atom. */
 533             velecsum         = _mm256_add_ps(velecsum,velec);
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = _mm256_mul_ps(fscal,dx31);
 539             ty               = _mm256_mul_ps(fscal,dy31);
 540             tz               = _mm256_mul_ps(fscal,dz31);
 541
 542             /* Update vectorial force */
 543             fix3             = _mm256_add_ps(fix3,tx);
 544             fiy3             = _mm256_add_ps(fiy3,ty);
 545             fiz3             = _mm256_add_ps(fiz3,tz);
 546
 547             fjx1             = _mm256_add_ps(fjx1,tx);
 548             fjy1             = _mm256_add_ps(fjy1,ty);
 549             fjz1             = _mm256_add_ps(fjz1,tz);
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             /* REACTION-FIELD ELECTROSTATICS */
 556             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 557             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velecsum         = _mm256_add_ps(velecsum,velec);
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = _mm256_mul_ps(fscal,dx32);
 566             ty               = _mm256_mul_ps(fscal,dy32);
 567             tz               = _mm256_mul_ps(fscal,dz32);
 568
 569             /* Update vectorial force */
 570             fix3             = _mm256_add_ps(fix3,tx);
 571             fiy3             = _mm256_add_ps(fiy3,ty);
 572             fiz3             = _mm256_add_ps(fiz3,tz);
 573
 574             fjx2             = _mm256_add_ps(fjx2,tx);
 575             fjy2             = _mm256_add_ps(fjy2,ty);
 576             fjz2             = _mm256_add_ps(fjz2,tz);
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             /* REACTION-FIELD ELECTROSTATICS */
 583             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 584             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 585
 586             /* Update potential sum for this i atom from the interaction with this j atom. */
 587             velecsum         = _mm256_add_ps(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = _mm256_mul_ps(fscal,dx33);
 593             ty               = _mm256_mul_ps(fscal,dy33);
 594             tz               = _mm256_mul_ps(fscal,dz33);
 595
 596             /* Update vectorial force */
 597             fix3             = _mm256_add_ps(fix3,tx);
 598             fiy3             = _mm256_add_ps(fiy3,ty);
 599             fiz3             = _mm256_add_ps(fiz3,tz);
 600
 601             fjx3             = _mm256_add_ps(fjx3,tx);
 602             fjy3             = _mm256_add_ps(fjy3,ty);
 603             fjz3             = _mm256_add_ps(fjz3,tz);
 604
 605             fjptrA             = f+j_coord_offsetA;
 606             fjptrB             = f+j_coord_offsetB;
 607             fjptrC             = f+j_coord_offsetC;
 608             fjptrD             = f+j_coord_offsetD;
 609             fjptrE             = f+j_coord_offsetE;
 610             fjptrF             = f+j_coord_offsetF;
 611             fjptrG             = f+j_coord_offsetG;
 612             fjptrH             = f+j_coord_offsetH;
 613
 614             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 615                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 616                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 617
 618             /* Inner loop uses 323 flops */
 619         }
 620
 621         if(jidx<j_index_end)
 622         {
 623
 624             /* Get j neighbor index, and coordinate index */
 625             jnrlistA         = jjnr[jidx];
 626             jnrlistB         = jjnr[jidx+1];
 627             jnrlistC         = jjnr[jidx+2];
 628             jnrlistD         = jjnr[jidx+3];
 629             jnrlistE         = jjnr[jidx+4];
 630             jnrlistF         = jjnr[jidx+5];
 631             jnrlistG         = jjnr[jidx+6];
 632             jnrlistH         = jjnr[jidx+7];
 633             /* Sign of each element will be negative for non-real atoms.
 634              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 635              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 636              */
 637             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 638                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 639
 640             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 641             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 642             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 643             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 644             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 645             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 646             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 647             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 648             j_coord_offsetA  = DIM*jnrA;
 649             j_coord_offsetB  = DIM*jnrB;
 650             j_coord_offsetC  = DIM*jnrC;
 651             j_coord_offsetD  = DIM*jnrD;
 652             j_coord_offsetE  = DIM*jnrE;
 653             j_coord_offsetF  = DIM*jnrF;
 654             j_coord_offsetG  = DIM*jnrG;
 655             j_coord_offsetH  = DIM*jnrH;
 656
 657             /* load j atom coordinates */
 658             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 659                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 660                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 661                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 662                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 663                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 664
 665             /* Calculate displacement vector */
 666             dx00             = _mm256_sub_ps(ix0,jx0);
 667             dy00             = _mm256_sub_ps(iy0,jy0);
 668             dz00             = _mm256_sub_ps(iz0,jz0);
 669             dx11             = _mm256_sub_ps(ix1,jx1);
 670             dy11             = _mm256_sub_ps(iy1,jy1);
 671             dz11             = _mm256_sub_ps(iz1,jz1);
 672             dx12             = _mm256_sub_ps(ix1,jx2);
 673             dy12             = _mm256_sub_ps(iy1,jy2);
 674             dz12             = _mm256_sub_ps(iz1,jz2);
 675             dx13             = _mm256_sub_ps(ix1,jx3);
 676             dy13             = _mm256_sub_ps(iy1,jy3);
 677             dz13             = _mm256_sub_ps(iz1,jz3);
 678             dx21             = _mm256_sub_ps(ix2,jx1);
 679             dy21             = _mm256_sub_ps(iy2,jy1);
 680             dz21             = _mm256_sub_ps(iz2,jz1);
 681             dx22             = _mm256_sub_ps(ix2,jx2);
 682             dy22             = _mm256_sub_ps(iy2,jy2);
 683             dz22             = _mm256_sub_ps(iz2,jz2);
 684             dx23             = _mm256_sub_ps(ix2,jx3);
 685             dy23             = _mm256_sub_ps(iy2,jy3);
 686             dz23             = _mm256_sub_ps(iz2,jz3);
 687             dx31             = _mm256_sub_ps(ix3,jx1);
 688             dy31             = _mm256_sub_ps(iy3,jy1);
 689             dz31             = _mm256_sub_ps(iz3,jz1);
 690             dx32             = _mm256_sub_ps(ix3,jx2);
 691             dy32             = _mm256_sub_ps(iy3,jy2);
 692             dz32             = _mm256_sub_ps(iz3,jz2);
 693             dx33             = _mm256_sub_ps(ix3,jx3);
 694             dy33             = _mm256_sub_ps(iy3,jy3);
 695             dz33             = _mm256_sub_ps(iz3,jz3);
 696
 697             /* Calculate squared distance and things based on it */
 698             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 699             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 700             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 701             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 702             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 703             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 704             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 705             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 706             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 707             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 708
 709             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 710             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 711             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 712             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 713             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 714             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 715             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 716             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 717             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 718
 719             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 720             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 721             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 722             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 723             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 724             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 725             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 726             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 727             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 728             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 729
 730             fjx0             = _mm256_setzero_ps();
 731             fjy0             = _mm256_setzero_ps();
 732             fjz0             = _mm256_setzero_ps();
 733             fjx1             = _mm256_setzero_ps();
 734             fjy1             = _mm256_setzero_ps();
 735             fjz1             = _mm256_setzero_ps();
 736             fjx2             = _mm256_setzero_ps();
 737             fjy2             = _mm256_setzero_ps();
 738             fjz2             = _mm256_setzero_ps();
 739             fjx3             = _mm256_setzero_ps();
 740             fjy3             = _mm256_setzero_ps();
 741             fjz3             = _mm256_setzero_ps();
 742
 743             /**************************
 744              * CALCULATE INTERACTIONS *
 745              **************************/
 746
 747             /* LENNARD-JONES DISPERSION/REPULSION */
 748
 749             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 750             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 751             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 752             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 753             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 754
 755             /* Update potential sum for this i atom from the interaction with this j atom. */
 756             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 757             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 758
 759             fscal            = fvdw;
 760
 761             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 762
 763             /* Calculate temporary vectorial force */
 764             tx               = _mm256_mul_ps(fscal,dx00);
 765             ty               = _mm256_mul_ps(fscal,dy00);
 766             tz               = _mm256_mul_ps(fscal,dz00);
 767
 768             /* Update vectorial force */
 769             fix0             = _mm256_add_ps(fix0,tx);
 770             fiy0             = _mm256_add_ps(fiy0,ty);
 771             fiz0             = _mm256_add_ps(fiz0,tz);
 772
 773             fjx0             = _mm256_add_ps(fjx0,tx);
 774             fjy0             = _mm256_add_ps(fjy0,ty);
 775             fjz0             = _mm256_add_ps(fjz0,tz);
 776
 777             /**************************
 778              * CALCULATE INTERACTIONS *
 779              **************************/
 780
 781             /* REACTION-FIELD ELECTROSTATICS */
 782             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 783             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 784
 785             /* Update potential sum for this i atom from the interaction with this j atom. */
 786             velec            = _mm256_andnot_ps(dummy_mask,velec);
 787             velecsum         = _mm256_add_ps(velecsum,velec);
 788
 789             fscal            = felec;
 790
 791             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = _mm256_mul_ps(fscal,dx11);
 795             ty               = _mm256_mul_ps(fscal,dy11);
 796             tz               = _mm256_mul_ps(fscal,dz11);
 797
 798             /* Update vectorial force */
 799             fix1             = _mm256_add_ps(fix1,tx);
 800             fiy1             = _mm256_add_ps(fiy1,ty);
 801             fiz1             = _mm256_add_ps(fiz1,tz);
 802
 803             fjx1             = _mm256_add_ps(fjx1,tx);
 804             fjy1             = _mm256_add_ps(fjy1,ty);
 805             fjz1             = _mm256_add_ps(fjz1,tz);
 806
 807             /**************************
 808              * CALCULATE INTERACTIONS *
 809              **************************/
 810
 811             /* REACTION-FIELD ELECTROSTATICS */
 812             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 813             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 814
 815             /* Update potential sum for this i atom from the interaction with this j atom. */
 816             velec            = _mm256_andnot_ps(dummy_mask,velec);
 817             velecsum         = _mm256_add_ps(velecsum,velec);
 818
 819             fscal            = felec;
 820
 821             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 822
 823             /* Calculate temporary vectorial force */
 824             tx               = _mm256_mul_ps(fscal,dx12);
 825             ty               = _mm256_mul_ps(fscal,dy12);
 826             tz               = _mm256_mul_ps(fscal,dz12);
 827
 828             /* Update vectorial force */
 829             fix1             = _mm256_add_ps(fix1,tx);
 830             fiy1             = _mm256_add_ps(fiy1,ty);
 831             fiz1             = _mm256_add_ps(fiz1,tz);
 832
 833             fjx2             = _mm256_add_ps(fjx2,tx);
 834             fjy2             = _mm256_add_ps(fjy2,ty);
 835             fjz2             = _mm256_add_ps(fjz2,tz);
 836
 837             /**************************
 838              * CALCULATE INTERACTIONS *
 839              **************************/
 840
 841             /* REACTION-FIELD ELECTROSTATICS */
 842             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 843             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 844
 845             /* Update potential sum for this i atom from the interaction with this j atom. */
 846             velec            = _mm256_andnot_ps(dummy_mask,velec);
 847             velecsum         = _mm256_add_ps(velecsum,velec);
 848
 849             fscal            = felec;
 850
 851             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = _mm256_mul_ps(fscal,dx13);
 855             ty               = _mm256_mul_ps(fscal,dy13);
 856             tz               = _mm256_mul_ps(fscal,dz13);
 857
 858             /* Update vectorial force */
 859             fix1             = _mm256_add_ps(fix1,tx);
 860             fiy1             = _mm256_add_ps(fiy1,ty);
 861             fiz1             = _mm256_add_ps(fiz1,tz);
 862
 863             fjx3             = _mm256_add_ps(fjx3,tx);
 864             fjy3             = _mm256_add_ps(fjy3,ty);
 865             fjz3             = _mm256_add_ps(fjz3,tz);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             /* REACTION-FIELD ELECTROSTATICS */
 872             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 873             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 874
 875             /* Update potential sum for this i atom from the interaction with this j atom. */
 876             velec            = _mm256_andnot_ps(dummy_mask,velec);
 877             velecsum         = _mm256_add_ps(velecsum,velec);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = _mm256_mul_ps(fscal,dx21);
 885             ty               = _mm256_mul_ps(fscal,dy21);
 886             tz               = _mm256_mul_ps(fscal,dz21);
 887
 888             /* Update vectorial force */
 889             fix2             = _mm256_add_ps(fix2,tx);
 890             fiy2             = _mm256_add_ps(fiy2,ty);
 891             fiz2             = _mm256_add_ps(fiz2,tz);
 892
 893             fjx1             = _mm256_add_ps(fjx1,tx);
 894             fjy1             = _mm256_add_ps(fjy1,ty);
 895             fjz1             = _mm256_add_ps(fjz1,tz);
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             /* REACTION-FIELD ELECTROSTATICS */
 902             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 903             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 904
 905             /* Update potential sum for this i atom from the interaction with this j atom. */
 906             velec            = _mm256_andnot_ps(dummy_mask,velec);
 907             velecsum         = _mm256_add_ps(velecsum,velec);
 908
 909             fscal            = felec;
 910
 911             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 912
 913             /* Calculate temporary vectorial force */
 914             tx               = _mm256_mul_ps(fscal,dx22);
 915             ty               = _mm256_mul_ps(fscal,dy22);
 916             tz               = _mm256_mul_ps(fscal,dz22);
 917
 918             /* Update vectorial force */
 919             fix2             = _mm256_add_ps(fix2,tx);
 920             fiy2             = _mm256_add_ps(fiy2,ty);
 921             fiz2             = _mm256_add_ps(fiz2,tz);
 922
 923             fjx2             = _mm256_add_ps(fjx2,tx);
 924             fjy2             = _mm256_add_ps(fjy2,ty);
 925             fjz2             = _mm256_add_ps(fjz2,tz);
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             /* REACTION-FIELD ELECTROSTATICS */
 932             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 933             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 934
 935             /* Update potential sum for this i atom from the interaction with this j atom. */
 936             velec            = _mm256_andnot_ps(dummy_mask,velec);
 937             velecsum         = _mm256_add_ps(velecsum,velec);
 938
 939             fscal            = felec;
 940
 941             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = _mm256_mul_ps(fscal,dx23);
 945             ty               = _mm256_mul_ps(fscal,dy23);
 946             tz               = _mm256_mul_ps(fscal,dz23);
 947
 948             /* Update vectorial force */
 949             fix2             = _mm256_add_ps(fix2,tx);
 950             fiy2             = _mm256_add_ps(fiy2,ty);
 951             fiz2             = _mm256_add_ps(fiz2,tz);
 952
 953             fjx3             = _mm256_add_ps(fjx3,tx);
 954             fjy3             = _mm256_add_ps(fjy3,ty);
 955             fjz3             = _mm256_add_ps(fjz3,tz);
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             /* REACTION-FIELD ELECTROSTATICS */
 962             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 963             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 964
 965             /* Update potential sum for this i atom from the interaction with this j atom. */
 966             velec            = _mm256_andnot_ps(dummy_mask,velec);
 967             velecsum         = _mm256_add_ps(velecsum,velec);
 968
 969             fscal            = felec;
 970
 971             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 972
 973             /* Calculate temporary vectorial force */
 974             tx               = _mm256_mul_ps(fscal,dx31);
 975             ty               = _mm256_mul_ps(fscal,dy31);
 976             tz               = _mm256_mul_ps(fscal,dz31);
 977
 978             /* Update vectorial force */
 979             fix3             = _mm256_add_ps(fix3,tx);
 980             fiy3             = _mm256_add_ps(fiy3,ty);
 981             fiz3             = _mm256_add_ps(fiz3,tz);
 982
 983             fjx1             = _mm256_add_ps(fjx1,tx);
 984             fjy1             = _mm256_add_ps(fjy1,ty);
 985             fjz1             = _mm256_add_ps(fjz1,tz);
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             /* REACTION-FIELD ELECTROSTATICS */
 992             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 993             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 994
 995             /* Update potential sum for this i atom from the interaction with this j atom. */
 996             velec            = _mm256_andnot_ps(dummy_mask,velec);
 997             velecsum         = _mm256_add_ps(velecsum,velec);
 998
 999             fscal            = felec;
1000
1001             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1002
1003             /* Calculate temporary vectorial force */
1004             tx               = _mm256_mul_ps(fscal,dx32);
1005             ty               = _mm256_mul_ps(fscal,dy32);
1006             tz               = _mm256_mul_ps(fscal,dz32);
1007
1008             /* Update vectorial force */
1009             fix3             = _mm256_add_ps(fix3,tx);
1010             fiy3             = _mm256_add_ps(fiy3,ty);
1011             fiz3             = _mm256_add_ps(fiz3,tz);
1012
1013             fjx2             = _mm256_add_ps(fjx2,tx);
1014             fjy2             = _mm256_add_ps(fjy2,ty);
1015             fjz2             = _mm256_add_ps(fjz2,tz);
1016
1017             /**************************
1018              * CALCULATE INTERACTIONS *
1019              **************************/
1020
1021             /* REACTION-FIELD ELECTROSTATICS */
1022             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1023             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1024
1025             /* Update potential sum for this i atom from the interaction with this j atom. */
1026             velec            = _mm256_andnot_ps(dummy_mask,velec);
1027             velecsum         = _mm256_add_ps(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm256_mul_ps(fscal,dx33);
1035             ty               = _mm256_mul_ps(fscal,dy33);
1036             tz               = _mm256_mul_ps(fscal,dz33);
1037
1038             /* Update vectorial force */
1039             fix3             = _mm256_add_ps(fix3,tx);
1040             fiy3             = _mm256_add_ps(fiy3,ty);
1041             fiz3             = _mm256_add_ps(fiz3,tz);
1042
1043             fjx3             = _mm256_add_ps(fjx3,tx);
1044             fjy3             = _mm256_add_ps(fjy3,ty);
1045             fjz3             = _mm256_add_ps(fjz3,tz);
1046
1047             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1048             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1049             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1050             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1051             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1052             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1053             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1054             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1055
1056             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1057                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1058                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1059
1060             /* Inner loop uses 323 flops */
1061         }
1062
1063         /* End of innermost loop */
1064
1065         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1066                                                  f+i_coord_offset,fshift+i_shift_offset);
1067
1068         ggid                        = gid[iidx];
1069         /* Update potential energies */
1070         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1071         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1072
1073         /* Increment number of inner iterations */
1074         inneriter                  += j_index_end - j_index_start;
1075
1076         /* Outer loop uses 26 flops */
1077     }
1078
1079     /* Increment number of outer iterations */
1080     outeriter        += nri;
1081
1082     /* Update outer/inner flops */
1083
1084     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1085 }
1086 /*
1087  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1088  * Electrostatics interaction: ReactionField
1089  * VdW interaction:            LennardJones
1090  * Geometry:                   Water4-Water4
1091  * Calculate force/pot:        Force
1092  */
1093 void
1094 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1095                     (t_nblist                    * gmx_restrict       nlist,
1096                      rvec                        * gmx_restrict          xx,
1097                      rvec                        * gmx_restrict          ff,
1098                      t_forcerec                  * gmx_restrict          fr,
1099                      t_mdatoms                   * gmx_restrict     mdatoms,
1100                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1101                      t_nrnb                      * gmx_restrict        nrnb)
1102 {
1103     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1104      * just 0 for non-waters.
1105      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1106      * jnr indices corresponding to data put in the four positions in the SIMD register.
1107      */
1108     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1109     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1110     int              jnrA,jnrB,jnrC,jnrD;
1111     int              jnrE,jnrF,jnrG,jnrH;
1112     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1113     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1114     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1115     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1116     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1117     real             rcutoff_scalar;
1118     real             *shiftvec,*fshift,*x,*f;
1119     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1120     real             scratch[4*DIM];
1121     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1122     real *           vdwioffsetptr0;
1123     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1124     real *           vdwioffsetptr1;
1125     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1126     real *           vdwioffsetptr2;
1127     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1128     real *           vdwioffsetptr3;
1129     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1130     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1131     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1132     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1133     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1134     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1135     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1136     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1137     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1138     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1139     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1140     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1141     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1142     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1143     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1144     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1145     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1146     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1147     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1148     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1149     real             *charge;
1150     int              nvdwtype;
1151     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1152     int              *vdwtype;
1153     real             *vdwparam;
1154     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1155     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1156     __m256           dummy_mask,cutoff_mask;
1157     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1158     __m256           one     = _mm256_set1_ps(1.0);
1159     __m256           two     = _mm256_set1_ps(2.0);
1160     x                = xx[0];
1161     f                = ff[0];
1162
1163     nri              = nlist->nri;
1164     iinr             = nlist->iinr;
1165     jindex           = nlist->jindex;
1166     jjnr             = nlist->jjnr;
1167     shiftidx         = nlist->shift;
1168     gid              = nlist->gid;
1169     shiftvec         = fr->shift_vec[0];
1170     fshift           = fr->fshift[0];
1171     facel            = _mm256_set1_ps(fr->epsfac);
1172     charge           = mdatoms->chargeA;
1173     krf              = _mm256_set1_ps(fr->ic->k_rf);
1174     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1175     crf              = _mm256_set1_ps(fr->ic->c_rf);
1176     nvdwtype         = fr->ntype;
1177     vdwparam         = fr->nbfp;
1178     vdwtype          = mdatoms->typeA;
1179
1180     /* Setup water-specific parameters */
1181     inr              = nlist->iinr[0];
1182     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1183     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1184     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1185     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1186
1187     jq1              = _mm256_set1_ps(charge[inr+1]);
1188     jq2              = _mm256_set1_ps(charge[inr+2]);
1189     jq3              = _mm256_set1_ps(charge[inr+3]);
1190     vdwjidx0A        = 2*vdwtype[inr+0];
1191     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1192     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1193     qq11             = _mm256_mul_ps(iq1,jq1);
1194     qq12             = _mm256_mul_ps(iq1,jq2);
1195     qq13             = _mm256_mul_ps(iq1,jq3);
1196     qq21             = _mm256_mul_ps(iq2,jq1);
1197     qq22             = _mm256_mul_ps(iq2,jq2);
1198     qq23             = _mm256_mul_ps(iq2,jq3);
1199     qq31             = _mm256_mul_ps(iq3,jq1);
1200     qq32             = _mm256_mul_ps(iq3,jq2);
1201     qq33             = _mm256_mul_ps(iq3,jq3);
1202
1203     /* Avoid stupid compiler warnings */
1204     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1205     j_coord_offsetA = 0;
1206     j_coord_offsetB = 0;
1207     j_coord_offsetC = 0;
1208     j_coord_offsetD = 0;
1209     j_coord_offsetE = 0;
1210     j_coord_offsetF = 0;
1211     j_coord_offsetG = 0;
1212     j_coord_offsetH = 0;
1213
1214     outeriter        = 0;
1215     inneriter        = 0;
1216
1217     for(iidx=0;iidx<4*DIM;iidx++)
1218     {
1219         scratch[iidx] = 0.0;
1220     }
1221
1222     /* Start outer loop over neighborlists */
1223     for(iidx=0; iidx<nri; iidx++)
1224     {
1225         /* Load shift vector for this list */
1226         i_shift_offset   = DIM*shiftidx[iidx];
1227
1228         /* Load limits for loop over neighbors */
1229         j_index_start    = jindex[iidx];
1230         j_index_end      = jindex[iidx+1];
1231
1232         /* Get outer coordinate index */
1233         inr              = iinr[iidx];
1234         i_coord_offset   = DIM*inr;
1235
1236         /* Load i particle coords and add shift vector */
1237         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1238                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1239
1240         fix0             = _mm256_setzero_ps();
1241         fiy0             = _mm256_setzero_ps();
1242         fiz0             = _mm256_setzero_ps();
1243         fix1             = _mm256_setzero_ps();
1244         fiy1             = _mm256_setzero_ps();
1245         fiz1             = _mm256_setzero_ps();
1246         fix2             = _mm256_setzero_ps();
1247         fiy2             = _mm256_setzero_ps();
1248         fiz2             = _mm256_setzero_ps();
1249         fix3             = _mm256_setzero_ps();
1250         fiy3             = _mm256_setzero_ps();
1251         fiz3             = _mm256_setzero_ps();
1252
1253         /* Start inner kernel loop */
1254         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1255         {
1256
1257             /* Get j neighbor index, and coordinate index */
1258             jnrA             = jjnr[jidx];
1259             jnrB             = jjnr[jidx+1];
1260             jnrC             = jjnr[jidx+2];
1261             jnrD             = jjnr[jidx+3];
1262             jnrE             = jjnr[jidx+4];
1263             jnrF             = jjnr[jidx+5];
1264             jnrG             = jjnr[jidx+6];
1265             jnrH             = jjnr[jidx+7];
1266             j_coord_offsetA  = DIM*jnrA;
1267             j_coord_offsetB  = DIM*jnrB;
1268             j_coord_offsetC  = DIM*jnrC;
1269             j_coord_offsetD  = DIM*jnrD;
1270             j_coord_offsetE  = DIM*jnrE;
1271             j_coord_offsetF  = DIM*jnrF;
1272             j_coord_offsetG  = DIM*jnrG;
1273             j_coord_offsetH  = DIM*jnrH;
1274
1275             /* load j atom coordinates */
1276             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1277                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1278                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1279                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1280                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1281                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1282
1283             /* Calculate displacement vector */
1284             dx00             = _mm256_sub_ps(ix0,jx0);
1285             dy00             = _mm256_sub_ps(iy0,jy0);
1286             dz00             = _mm256_sub_ps(iz0,jz0);
1287             dx11             = _mm256_sub_ps(ix1,jx1);
1288             dy11             = _mm256_sub_ps(iy1,jy1);
1289             dz11             = _mm256_sub_ps(iz1,jz1);
1290             dx12             = _mm256_sub_ps(ix1,jx2);
1291             dy12             = _mm256_sub_ps(iy1,jy2);
1292             dz12             = _mm256_sub_ps(iz1,jz2);
1293             dx13             = _mm256_sub_ps(ix1,jx3);
1294             dy13             = _mm256_sub_ps(iy1,jy3);
1295             dz13             = _mm256_sub_ps(iz1,jz3);
1296             dx21             = _mm256_sub_ps(ix2,jx1);
1297             dy21             = _mm256_sub_ps(iy2,jy1);
1298             dz21             = _mm256_sub_ps(iz2,jz1);
1299             dx22             = _mm256_sub_ps(ix2,jx2);
1300             dy22             = _mm256_sub_ps(iy2,jy2);
1301             dz22             = _mm256_sub_ps(iz2,jz2);
1302             dx23             = _mm256_sub_ps(ix2,jx3);
1303             dy23             = _mm256_sub_ps(iy2,jy3);
1304             dz23             = _mm256_sub_ps(iz2,jz3);
1305             dx31             = _mm256_sub_ps(ix3,jx1);
1306             dy31             = _mm256_sub_ps(iy3,jy1);
1307             dz31             = _mm256_sub_ps(iz3,jz1);
1308             dx32             = _mm256_sub_ps(ix3,jx2);
1309             dy32             = _mm256_sub_ps(iy3,jy2);
1310             dz32             = _mm256_sub_ps(iz3,jz2);
1311             dx33             = _mm256_sub_ps(ix3,jx3);
1312             dy33             = _mm256_sub_ps(iy3,jy3);
1313             dz33             = _mm256_sub_ps(iz3,jz3);
1314
1315             /* Calculate squared distance and things based on it */
1316             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1317             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1318             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1319             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1320             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1321             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1322             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1323             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1324             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1325             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1326
1327             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1328             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1329             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1330             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1331             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1332             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1333             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1334             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1335             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1336
1337             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1338             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1339             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1340             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1341             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1342             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1343             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1344             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1345             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1346             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1347
1348             fjx0             = _mm256_setzero_ps();
1349             fjy0             = _mm256_setzero_ps();
1350             fjz0             = _mm256_setzero_ps();
1351             fjx1             = _mm256_setzero_ps();
1352             fjy1             = _mm256_setzero_ps();
1353             fjz1             = _mm256_setzero_ps();
1354             fjx2             = _mm256_setzero_ps();
1355             fjy2             = _mm256_setzero_ps();
1356             fjz2             = _mm256_setzero_ps();
1357             fjx3             = _mm256_setzero_ps();
1358             fjy3             = _mm256_setzero_ps();
1359             fjz3             = _mm256_setzero_ps();
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* LENNARD-JONES DISPERSION/REPULSION */
1366
1367             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1368             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1369
1370             fscal            = fvdw;
1371
1372             /* Calculate temporary vectorial force */
1373             tx               = _mm256_mul_ps(fscal,dx00);
1374             ty               = _mm256_mul_ps(fscal,dy00);
1375             tz               = _mm256_mul_ps(fscal,dz00);
1376
1377             /* Update vectorial force */
1378             fix0             = _mm256_add_ps(fix0,tx);
1379             fiy0             = _mm256_add_ps(fiy0,ty);
1380             fiz0             = _mm256_add_ps(fiz0,tz);
1381
1382             fjx0             = _mm256_add_ps(fjx0,tx);
1383             fjy0             = _mm256_add_ps(fjy0,ty);
1384             fjz0             = _mm256_add_ps(fjz0,tz);
1385
1386             /**************************
1387              * CALCULATE INTERACTIONS *
1388              **************************/
1389
1390             /* REACTION-FIELD ELECTROSTATICS */
1391             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1392
1393             fscal            = felec;
1394
1395             /* Calculate temporary vectorial force */
1396             tx               = _mm256_mul_ps(fscal,dx11);
1397             ty               = _mm256_mul_ps(fscal,dy11);
1398             tz               = _mm256_mul_ps(fscal,dz11);
1399
1400             /* Update vectorial force */
1401             fix1             = _mm256_add_ps(fix1,tx);
1402             fiy1             = _mm256_add_ps(fiy1,ty);
1403             fiz1             = _mm256_add_ps(fiz1,tz);
1404
1405             fjx1             = _mm256_add_ps(fjx1,tx);
1406             fjy1             = _mm256_add_ps(fjy1,ty);
1407             fjz1             = _mm256_add_ps(fjz1,tz);
1408
1409             /**************************
1410              * CALCULATE INTERACTIONS *
1411              **************************/
1412
1413             /* REACTION-FIELD ELECTROSTATICS */
1414             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1415
1416             fscal            = felec;
1417
1418             /* Calculate temporary vectorial force */
1419             tx               = _mm256_mul_ps(fscal,dx12);
1420             ty               = _mm256_mul_ps(fscal,dy12);
1421             tz               = _mm256_mul_ps(fscal,dz12);
1422
1423             /* Update vectorial force */
1424             fix1             = _mm256_add_ps(fix1,tx);
1425             fiy1             = _mm256_add_ps(fiy1,ty);
1426             fiz1             = _mm256_add_ps(fiz1,tz);
1427
1428             fjx2             = _mm256_add_ps(fjx2,tx);
1429             fjy2             = _mm256_add_ps(fjy2,ty);
1430             fjz2             = _mm256_add_ps(fjz2,tz);
1431
1432             /**************************
1433              * CALCULATE INTERACTIONS *
1434              **************************/
1435
1436             /* REACTION-FIELD ELECTROSTATICS */
1437             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1438
1439             fscal            = felec;
1440
1441             /* Calculate temporary vectorial force */
1442             tx               = _mm256_mul_ps(fscal,dx13);
1443             ty               = _mm256_mul_ps(fscal,dy13);
1444             tz               = _mm256_mul_ps(fscal,dz13);
1445
1446             /* Update vectorial force */
1447             fix1             = _mm256_add_ps(fix1,tx);
1448             fiy1             = _mm256_add_ps(fiy1,ty);
1449             fiz1             = _mm256_add_ps(fiz1,tz);
1450
1451             fjx3             = _mm256_add_ps(fjx3,tx);
1452             fjy3             = _mm256_add_ps(fjy3,ty);
1453             fjz3             = _mm256_add_ps(fjz3,tz);
1454
1455             /**************************
1456              * CALCULATE INTERACTIONS *
1457              **************************/
1458
1459             /* REACTION-FIELD ELECTROSTATICS */
1460             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1461
1462             fscal            = felec;
1463
1464             /* Calculate temporary vectorial force */
1465             tx               = _mm256_mul_ps(fscal,dx21);
1466             ty               = _mm256_mul_ps(fscal,dy21);
1467             tz               = _mm256_mul_ps(fscal,dz21);
1468
1469             /* Update vectorial force */
1470             fix2             = _mm256_add_ps(fix2,tx);
1471             fiy2             = _mm256_add_ps(fiy2,ty);
1472             fiz2             = _mm256_add_ps(fiz2,tz);
1473
1474             fjx1             = _mm256_add_ps(fjx1,tx);
1475             fjy1             = _mm256_add_ps(fjy1,ty);
1476             fjz1             = _mm256_add_ps(fjz1,tz);
1477
1478             /**************************
1479              * CALCULATE INTERACTIONS *
1480              **************************/
1481
1482             /* REACTION-FIELD ELECTROSTATICS */
1483             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1484
1485             fscal            = felec;
1486
1487             /* Calculate temporary vectorial force */
1488             tx               = _mm256_mul_ps(fscal,dx22);
1489             ty               = _mm256_mul_ps(fscal,dy22);
1490             tz               = _mm256_mul_ps(fscal,dz22);
1491
1492             /* Update vectorial force */
1493             fix2             = _mm256_add_ps(fix2,tx);
1494             fiy2             = _mm256_add_ps(fiy2,ty);
1495             fiz2             = _mm256_add_ps(fiz2,tz);
1496
1497             fjx2             = _mm256_add_ps(fjx2,tx);
1498             fjy2             = _mm256_add_ps(fjy2,ty);
1499             fjz2             = _mm256_add_ps(fjz2,tz);
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             /* REACTION-FIELD ELECTROSTATICS */
1506             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1507
1508             fscal            = felec;
1509
1510             /* Calculate temporary vectorial force */
1511             tx               = _mm256_mul_ps(fscal,dx23);
1512             ty               = _mm256_mul_ps(fscal,dy23);
1513             tz               = _mm256_mul_ps(fscal,dz23);
1514
1515             /* Update vectorial force */
1516             fix2             = _mm256_add_ps(fix2,tx);
1517             fiy2             = _mm256_add_ps(fiy2,ty);
1518             fiz2             = _mm256_add_ps(fiz2,tz);
1519
1520             fjx3             = _mm256_add_ps(fjx3,tx);
1521             fjy3             = _mm256_add_ps(fjy3,ty);
1522             fjz3             = _mm256_add_ps(fjz3,tz);
1523
1524             /**************************
1525              * CALCULATE INTERACTIONS *
1526              **************************/
1527
1528             /* REACTION-FIELD ELECTROSTATICS */
1529             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1530
1531             fscal            = felec;
1532
1533             /* Calculate temporary vectorial force */
1534             tx               = _mm256_mul_ps(fscal,dx31);
1535             ty               = _mm256_mul_ps(fscal,dy31);
1536             tz               = _mm256_mul_ps(fscal,dz31);
1537
1538             /* Update vectorial force */
1539             fix3             = _mm256_add_ps(fix3,tx);
1540             fiy3             = _mm256_add_ps(fiy3,ty);
1541             fiz3             = _mm256_add_ps(fiz3,tz);
1542
1543             fjx1             = _mm256_add_ps(fjx1,tx);
1544             fjy1             = _mm256_add_ps(fjy1,ty);
1545             fjz1             = _mm256_add_ps(fjz1,tz);
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             /* REACTION-FIELD ELECTROSTATICS */
1552             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1553
1554             fscal            = felec;
1555
1556             /* Calculate temporary vectorial force */
1557             tx               = _mm256_mul_ps(fscal,dx32);
1558             ty               = _mm256_mul_ps(fscal,dy32);
1559             tz               = _mm256_mul_ps(fscal,dz32);
1560
1561             /* Update vectorial force */
1562             fix3             = _mm256_add_ps(fix3,tx);
1563             fiy3             = _mm256_add_ps(fiy3,ty);
1564             fiz3             = _mm256_add_ps(fiz3,tz);
1565
1566             fjx2             = _mm256_add_ps(fjx2,tx);
1567             fjy2             = _mm256_add_ps(fjy2,ty);
1568             fjz2             = _mm256_add_ps(fjz2,tz);
1569
1570             /**************************
1571              * CALCULATE INTERACTIONS *
1572              **************************/
1573
1574             /* REACTION-FIELD ELECTROSTATICS */
1575             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1576
1577             fscal            = felec;
1578
1579             /* Calculate temporary vectorial force */
1580             tx               = _mm256_mul_ps(fscal,dx33);
1581             ty               = _mm256_mul_ps(fscal,dy33);
1582             tz               = _mm256_mul_ps(fscal,dz33);
1583
1584             /* Update vectorial force */
1585             fix3             = _mm256_add_ps(fix3,tx);
1586             fiy3             = _mm256_add_ps(fiy3,ty);
1587             fiz3             = _mm256_add_ps(fiz3,tz);
1588
1589             fjx3             = _mm256_add_ps(fjx3,tx);
1590             fjy3             = _mm256_add_ps(fjy3,ty);
1591             fjz3             = _mm256_add_ps(fjz3,tz);
1592
1593             fjptrA             = f+j_coord_offsetA;
1594             fjptrB             = f+j_coord_offsetB;
1595             fjptrC             = f+j_coord_offsetC;
1596             fjptrD             = f+j_coord_offsetD;
1597             fjptrE             = f+j_coord_offsetE;
1598             fjptrF             = f+j_coord_offsetF;
1599             fjptrG             = f+j_coord_offsetG;
1600             fjptrH             = f+j_coord_offsetH;
1601
1602             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1603                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1604                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1605
1606             /* Inner loop uses 273 flops */
1607         }
1608
1609         if(jidx<j_index_end)
1610         {
1611
1612             /* Get j neighbor index, and coordinate index */
1613             jnrlistA         = jjnr[jidx];
1614             jnrlistB         = jjnr[jidx+1];
1615             jnrlistC         = jjnr[jidx+2];
1616             jnrlistD         = jjnr[jidx+3];
1617             jnrlistE         = jjnr[jidx+4];
1618             jnrlistF         = jjnr[jidx+5];
1619             jnrlistG         = jjnr[jidx+6];
1620             jnrlistH         = jjnr[jidx+7];
1621             /* Sign of each element will be negative for non-real atoms.
1622              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1623              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1624              */
1625             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1626                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1627
1628             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1629             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1630             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1631             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1632             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1633             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1634             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1635             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1636             j_coord_offsetA  = DIM*jnrA;
1637             j_coord_offsetB  = DIM*jnrB;
1638             j_coord_offsetC  = DIM*jnrC;
1639             j_coord_offsetD  = DIM*jnrD;
1640             j_coord_offsetE  = DIM*jnrE;
1641             j_coord_offsetF  = DIM*jnrF;
1642             j_coord_offsetG  = DIM*jnrG;
1643             j_coord_offsetH  = DIM*jnrH;
1644
1645             /* load j atom coordinates */
1646             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1647                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1648                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1649                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1650                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1651                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1652
1653             /* Calculate displacement vector */
1654             dx00             = _mm256_sub_ps(ix0,jx0);
1655             dy00             = _mm256_sub_ps(iy0,jy0);
1656             dz00             = _mm256_sub_ps(iz0,jz0);
1657             dx11             = _mm256_sub_ps(ix1,jx1);
1658             dy11             = _mm256_sub_ps(iy1,jy1);
1659             dz11             = _mm256_sub_ps(iz1,jz1);
1660             dx12             = _mm256_sub_ps(ix1,jx2);
1661             dy12             = _mm256_sub_ps(iy1,jy2);
1662             dz12             = _mm256_sub_ps(iz1,jz2);
1663             dx13             = _mm256_sub_ps(ix1,jx3);
1664             dy13             = _mm256_sub_ps(iy1,jy3);
1665             dz13             = _mm256_sub_ps(iz1,jz3);
1666             dx21             = _mm256_sub_ps(ix2,jx1);
1667             dy21             = _mm256_sub_ps(iy2,jy1);
1668             dz21             = _mm256_sub_ps(iz2,jz1);
1669             dx22             = _mm256_sub_ps(ix2,jx2);
1670             dy22             = _mm256_sub_ps(iy2,jy2);
1671             dz22             = _mm256_sub_ps(iz2,jz2);
1672             dx23             = _mm256_sub_ps(ix2,jx3);
1673             dy23             = _mm256_sub_ps(iy2,jy3);
1674             dz23             = _mm256_sub_ps(iz2,jz3);
1675             dx31             = _mm256_sub_ps(ix3,jx1);
1676             dy31             = _mm256_sub_ps(iy3,jy1);
1677             dz31             = _mm256_sub_ps(iz3,jz1);
1678             dx32             = _mm256_sub_ps(ix3,jx2);
1679             dy32             = _mm256_sub_ps(iy3,jy2);
1680             dz32             = _mm256_sub_ps(iz3,jz2);
1681             dx33             = _mm256_sub_ps(ix3,jx3);
1682             dy33             = _mm256_sub_ps(iy3,jy3);
1683             dz33             = _mm256_sub_ps(iz3,jz3);
1684
1685             /* Calculate squared distance and things based on it */
1686             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1687             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1688             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1689             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1690             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1691             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1692             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1693             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1694             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1695             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1696
1697             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1698             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1699             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1700             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1701             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1702             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1703             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1704             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1705             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1706
1707             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1708             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1709             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1710             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1711             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1712             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1713             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1714             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1715             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1716             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1717
1718             fjx0             = _mm256_setzero_ps();
1719             fjy0             = _mm256_setzero_ps();
1720             fjz0             = _mm256_setzero_ps();
1721             fjx1             = _mm256_setzero_ps();
1722             fjy1             = _mm256_setzero_ps();
1723             fjz1             = _mm256_setzero_ps();
1724             fjx2             = _mm256_setzero_ps();
1725             fjy2             = _mm256_setzero_ps();
1726             fjz2             = _mm256_setzero_ps();
1727             fjx3             = _mm256_setzero_ps();
1728             fjy3             = _mm256_setzero_ps();
1729             fjz3             = _mm256_setzero_ps();
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             /* LENNARD-JONES DISPERSION/REPULSION */
1736
1737             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1738             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1739
1740             fscal            = fvdw;
1741
1742             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1743
1744             /* Calculate temporary vectorial force */
1745             tx               = _mm256_mul_ps(fscal,dx00);
1746             ty               = _mm256_mul_ps(fscal,dy00);
1747             tz               = _mm256_mul_ps(fscal,dz00);
1748
1749             /* Update vectorial force */
1750             fix0             = _mm256_add_ps(fix0,tx);
1751             fiy0             = _mm256_add_ps(fiy0,ty);
1752             fiz0             = _mm256_add_ps(fiz0,tz);
1753
1754             fjx0             = _mm256_add_ps(fjx0,tx);
1755             fjy0             = _mm256_add_ps(fjy0,ty);
1756             fjz0             = _mm256_add_ps(fjz0,tz);
1757
1758             /**************************
1759              * CALCULATE INTERACTIONS *
1760              **************************/
1761
1762             /* REACTION-FIELD ELECTROSTATICS */
1763             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1764
1765             fscal            = felec;
1766
1767             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1768
1769             /* Calculate temporary vectorial force */
1770             tx               = _mm256_mul_ps(fscal,dx11);
1771             ty               = _mm256_mul_ps(fscal,dy11);
1772             tz               = _mm256_mul_ps(fscal,dz11);
1773
1774             /* Update vectorial force */
1775             fix1             = _mm256_add_ps(fix1,tx);
1776             fiy1             = _mm256_add_ps(fiy1,ty);
1777             fiz1             = _mm256_add_ps(fiz1,tz);
1778
1779             fjx1             = _mm256_add_ps(fjx1,tx);
1780             fjy1             = _mm256_add_ps(fjy1,ty);
1781             fjz1             = _mm256_add_ps(fjz1,tz);
1782
1783             /**************************
1784              * CALCULATE INTERACTIONS *
1785              **************************/
1786
1787             /* REACTION-FIELD ELECTROSTATICS */
1788             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1789
1790             fscal            = felec;
1791
1792             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1793
1794             /* Calculate temporary vectorial force */
1795             tx               = _mm256_mul_ps(fscal,dx12);
1796             ty               = _mm256_mul_ps(fscal,dy12);
1797             tz               = _mm256_mul_ps(fscal,dz12);
1798
1799             /* Update vectorial force */
1800             fix1             = _mm256_add_ps(fix1,tx);
1801             fiy1             = _mm256_add_ps(fiy1,ty);
1802             fiz1             = _mm256_add_ps(fiz1,tz);
1803
1804             fjx2             = _mm256_add_ps(fjx2,tx);
1805             fjy2             = _mm256_add_ps(fjy2,ty);
1806             fjz2             = _mm256_add_ps(fjz2,tz);
1807
1808             /**************************
1809              * CALCULATE INTERACTIONS *
1810              **************************/
1811
1812             /* REACTION-FIELD ELECTROSTATICS */
1813             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1814
1815             fscal            = felec;
1816
1817             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1818
1819             /* Calculate temporary vectorial force */
1820             tx               = _mm256_mul_ps(fscal,dx13);
1821             ty               = _mm256_mul_ps(fscal,dy13);
1822             tz               = _mm256_mul_ps(fscal,dz13);
1823
1824             /* Update vectorial force */
1825             fix1             = _mm256_add_ps(fix1,tx);
1826             fiy1             = _mm256_add_ps(fiy1,ty);
1827             fiz1             = _mm256_add_ps(fiz1,tz);
1828
1829             fjx3             = _mm256_add_ps(fjx3,tx);
1830             fjy3             = _mm256_add_ps(fjy3,ty);
1831             fjz3             = _mm256_add_ps(fjz3,tz);
1832
1833             /**************************
1834              * CALCULATE INTERACTIONS *
1835              **************************/
1836
1837             /* REACTION-FIELD ELECTROSTATICS */
1838             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1839
1840             fscal            = felec;
1841
1842             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1843
1844             /* Calculate temporary vectorial force */
1845             tx               = _mm256_mul_ps(fscal,dx21);
1846             ty               = _mm256_mul_ps(fscal,dy21);
1847             tz               = _mm256_mul_ps(fscal,dz21);
1848
1849             /* Update vectorial force */
1850             fix2             = _mm256_add_ps(fix2,tx);
1851             fiy2             = _mm256_add_ps(fiy2,ty);
1852             fiz2             = _mm256_add_ps(fiz2,tz);
1853
1854             fjx1             = _mm256_add_ps(fjx1,tx);
1855             fjy1             = _mm256_add_ps(fjy1,ty);
1856             fjz1             = _mm256_add_ps(fjz1,tz);
1857
1858             /**************************
1859              * CALCULATE INTERACTIONS *
1860              **************************/
1861
1862             /* REACTION-FIELD ELECTROSTATICS */
1863             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1864
1865             fscal            = felec;
1866
1867             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1868
1869             /* Calculate temporary vectorial force */
1870             tx               = _mm256_mul_ps(fscal,dx22);
1871             ty               = _mm256_mul_ps(fscal,dy22);
1872             tz               = _mm256_mul_ps(fscal,dz22);
1873
1874             /* Update vectorial force */
1875             fix2             = _mm256_add_ps(fix2,tx);
1876             fiy2             = _mm256_add_ps(fiy2,ty);
1877             fiz2             = _mm256_add_ps(fiz2,tz);
1878
1879             fjx2             = _mm256_add_ps(fjx2,tx);
1880             fjy2             = _mm256_add_ps(fjy2,ty);
1881             fjz2             = _mm256_add_ps(fjz2,tz);
1882
1883             /**************************
1884              * CALCULATE INTERACTIONS *
1885              **************************/
1886
1887             /* REACTION-FIELD ELECTROSTATICS */
1888             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1889
1890             fscal            = felec;
1891
1892             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1893
1894             /* Calculate temporary vectorial force */
1895             tx               = _mm256_mul_ps(fscal,dx23);
1896             ty               = _mm256_mul_ps(fscal,dy23);
1897             tz               = _mm256_mul_ps(fscal,dz23);
1898
1899             /* Update vectorial force */
1900             fix2             = _mm256_add_ps(fix2,tx);
1901             fiy2             = _mm256_add_ps(fiy2,ty);
1902             fiz2             = _mm256_add_ps(fiz2,tz);
1903
1904             fjx3             = _mm256_add_ps(fjx3,tx);
1905             fjy3             = _mm256_add_ps(fjy3,ty);
1906             fjz3             = _mm256_add_ps(fjz3,tz);
1907
1908             /**************************
1909              * CALCULATE INTERACTIONS *
1910              **************************/
1911
1912             /* REACTION-FIELD ELECTROSTATICS */
1913             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1914
1915             fscal            = felec;
1916
1917             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1918
1919             /* Calculate temporary vectorial force */
1920             tx               = _mm256_mul_ps(fscal,dx31);
1921             ty               = _mm256_mul_ps(fscal,dy31);
1922             tz               = _mm256_mul_ps(fscal,dz31);
1923
1924             /* Update vectorial force */
1925             fix3             = _mm256_add_ps(fix3,tx);
1926             fiy3             = _mm256_add_ps(fiy3,ty);
1927             fiz3             = _mm256_add_ps(fiz3,tz);
1928
1929             fjx1             = _mm256_add_ps(fjx1,tx);
1930             fjy1             = _mm256_add_ps(fjy1,ty);
1931             fjz1             = _mm256_add_ps(fjz1,tz);
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             /* REACTION-FIELD ELECTROSTATICS */
1938             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1939
1940             fscal            = felec;
1941
1942             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1943
1944             /* Calculate temporary vectorial force */
1945             tx               = _mm256_mul_ps(fscal,dx32);
1946             ty               = _mm256_mul_ps(fscal,dy32);
1947             tz               = _mm256_mul_ps(fscal,dz32);
1948
1949             /* Update vectorial force */
1950             fix3             = _mm256_add_ps(fix3,tx);
1951             fiy3             = _mm256_add_ps(fiy3,ty);
1952             fiz3             = _mm256_add_ps(fiz3,tz);
1953
1954             fjx2             = _mm256_add_ps(fjx2,tx);
1955             fjy2             = _mm256_add_ps(fjy2,ty);
1956             fjz2             = _mm256_add_ps(fjz2,tz);
1957
1958             /**************************
1959              * CALCULATE INTERACTIONS *
1960              **************************/
1961
1962             /* REACTION-FIELD ELECTROSTATICS */
1963             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1964
1965             fscal            = felec;
1966
1967             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1968
1969             /* Calculate temporary vectorial force */
1970             tx               = _mm256_mul_ps(fscal,dx33);
1971             ty               = _mm256_mul_ps(fscal,dy33);
1972             tz               = _mm256_mul_ps(fscal,dz33);
1973
1974             /* Update vectorial force */
1975             fix3             = _mm256_add_ps(fix3,tx);
1976             fiy3             = _mm256_add_ps(fiy3,ty);
1977             fiz3             = _mm256_add_ps(fiz3,tz);
1978
1979             fjx3             = _mm256_add_ps(fjx3,tx);
1980             fjy3             = _mm256_add_ps(fjy3,ty);
1981             fjz3             = _mm256_add_ps(fjz3,tz);
1982
1983             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1984             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1985             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1986             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1987             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1988             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1989             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1990             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1991
1992             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1993                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1994                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1995
1996             /* Inner loop uses 273 flops */
1997         }
1998
1999         /* End of innermost loop */
2000
2001         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2002                                                  f+i_coord_offset,fshift+i_shift_offset);
2003
2004         /* Increment number of inner iterations */
2005         inneriter                  += j_index_end - j_index_start;
2006
2007         /* Outer loop uses 24 flops */
2008     }
2009
2010     /* Increment number of outer iterations */
2011     outeriter        += nri;
2012
2013     /* Update outer/inner flops */
2014
2015     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
2016 }