src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/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_VdwNone_GeomW4W4_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwNone_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 *           vdwioffsetptr1;
  89     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     real *           vdwioffsetptr3;
  93     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  95     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  96     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  97     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  98     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  99     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 100     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 101     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 102     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 103     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 104     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 105     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 106     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 107     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 108     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 109     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 110     real             *charge;
 111     __m256           dummy_mask,cutoff_mask;
 112     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 113     __m256           one     = _mm256_set1_ps(1.0);
 114     __m256           two     = _mm256_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm256_set1_ps(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     krf              = _mm256_set1_ps(fr->ic->k_rf);
 129     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 130     crf              = _mm256_set1_ps(fr->ic->c_rf);
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 135     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 136     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 137
 138     jq1              = _mm256_set1_ps(charge[inr+1]);
 139     jq2              = _mm256_set1_ps(charge[inr+2]);
 140     jq3              = _mm256_set1_ps(charge[inr+3]);
 141     qq11             = _mm256_mul_ps(iq1,jq1);
 142     qq12             = _mm256_mul_ps(iq1,jq2);
 143     qq13             = _mm256_mul_ps(iq1,jq3);
 144     qq21             = _mm256_mul_ps(iq2,jq1);
 145     qq22             = _mm256_mul_ps(iq2,jq2);
 146     qq23             = _mm256_mul_ps(iq2,jq3);
 147     qq31             = _mm256_mul_ps(iq3,jq1);
 148     qq32             = _mm256_mul_ps(iq3,jq2);
 149     qq33             = _mm256_mul_ps(iq3,jq3);
 150
 151     /* Avoid stupid compiler warnings */
 152     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 153     j_coord_offsetA = 0;
 154     j_coord_offsetB = 0;
 155     j_coord_offsetC = 0;
 156     j_coord_offsetD = 0;
 157     j_coord_offsetE = 0;
 158     j_coord_offsetF = 0;
 159     j_coord_offsetG = 0;
 160     j_coord_offsetH = 0;
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     for(iidx=0;iidx<4*DIM;iidx++)
 166     {
 167         scratch[iidx] = 0.0;
 168     }
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 186                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 187
 188         fix1             = _mm256_setzero_ps();
 189         fiy1             = _mm256_setzero_ps();
 190         fiz1             = _mm256_setzero_ps();
 191         fix2             = _mm256_setzero_ps();
 192         fiy2             = _mm256_setzero_ps();
 193         fiz2             = _mm256_setzero_ps();
 194         fix3             = _mm256_setzero_ps();
 195         fiy3             = _mm256_setzero_ps();
 196         fiz3             = _mm256_setzero_ps();
 197
 198         /* Reset potential sums */
 199         velecsum         = _mm256_setzero_ps();
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             jnrC             = jjnr[jidx+2];
 209             jnrD             = jjnr[jidx+3];
 210             jnrE             = jjnr[jidx+4];
 211             jnrF             = jjnr[jidx+5];
 212             jnrG             = jjnr[jidx+6];
 213             jnrH             = jjnr[jidx+7];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216             j_coord_offsetC  = DIM*jnrC;
 217             j_coord_offsetD  = DIM*jnrD;
 218             j_coord_offsetE  = DIM*jnrE;
 219             j_coord_offsetF  = DIM*jnrF;
 220             j_coord_offsetG  = DIM*jnrG;
 221             j_coord_offsetH  = DIM*jnrH;
 222
 223             /* load j atom coordinates */
 224             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 225                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 226                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 227                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 228                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 229
 230             /* Calculate displacement vector */
 231             dx11             = _mm256_sub_ps(ix1,jx1);
 232             dy11             = _mm256_sub_ps(iy1,jy1);
 233             dz11             = _mm256_sub_ps(iz1,jz1);
 234             dx12             = _mm256_sub_ps(ix1,jx2);
 235             dy12             = _mm256_sub_ps(iy1,jy2);
 236             dz12             = _mm256_sub_ps(iz1,jz2);
 237             dx13             = _mm256_sub_ps(ix1,jx3);
 238             dy13             = _mm256_sub_ps(iy1,jy3);
 239             dz13             = _mm256_sub_ps(iz1,jz3);
 240             dx21             = _mm256_sub_ps(ix2,jx1);
 241             dy21             = _mm256_sub_ps(iy2,jy1);
 242             dz21             = _mm256_sub_ps(iz2,jz1);
 243             dx22             = _mm256_sub_ps(ix2,jx2);
 244             dy22             = _mm256_sub_ps(iy2,jy2);
 245             dz22             = _mm256_sub_ps(iz2,jz2);
 246             dx23             = _mm256_sub_ps(ix2,jx3);
 247             dy23             = _mm256_sub_ps(iy2,jy3);
 248             dz23             = _mm256_sub_ps(iz2,jz3);
 249             dx31             = _mm256_sub_ps(ix3,jx1);
 250             dy31             = _mm256_sub_ps(iy3,jy1);
 251             dz31             = _mm256_sub_ps(iz3,jz1);
 252             dx32             = _mm256_sub_ps(ix3,jx2);
 253             dy32             = _mm256_sub_ps(iy3,jy2);
 254             dz32             = _mm256_sub_ps(iz3,jz2);
 255             dx33             = _mm256_sub_ps(ix3,jx3);
 256             dy33             = _mm256_sub_ps(iy3,jy3);
 257             dz33             = _mm256_sub_ps(iz3,jz3);
 258
 259             /* Calculate squared distance and things based on it */
 260             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 261             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 262             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 263             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 264             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 265             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 266             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 267             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 268             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 269
 270             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 271             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 272             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 273             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 274             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 275             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 276             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 277             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 278             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 279
 280             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 281             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 282             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 283             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 284             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 285             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 286             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 287             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 288             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 289
 290             fjx1             = _mm256_setzero_ps();
 291             fjy1             = _mm256_setzero_ps();
 292             fjz1             = _mm256_setzero_ps();
 293             fjx2             = _mm256_setzero_ps();
 294             fjy2             = _mm256_setzero_ps();
 295             fjz2             = _mm256_setzero_ps();
 296             fjx3             = _mm256_setzero_ps();
 297             fjy3             = _mm256_setzero_ps();
 298             fjz3             = _mm256_setzero_ps();
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             /* REACTION-FIELD ELECTROSTATICS */
 305             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 306             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             velecsum         = _mm256_add_ps(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm256_mul_ps(fscal,dx11);
 315             ty               = _mm256_mul_ps(fscal,dy11);
 316             tz               = _mm256_mul_ps(fscal,dz11);
 317
 318             /* Update vectorial force */
 319             fix1             = _mm256_add_ps(fix1,tx);
 320             fiy1             = _mm256_add_ps(fiy1,ty);
 321             fiz1             = _mm256_add_ps(fiz1,tz);
 322
 323             fjx1             = _mm256_add_ps(fjx1,tx);
 324             fjy1             = _mm256_add_ps(fjy1,ty);
 325             fjz1             = _mm256_add_ps(fjz1,tz);
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             /* REACTION-FIELD ELECTROSTATICS */
 332             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 333             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 334
 335             /* Update potential sum for this i atom from the interaction with this j atom. */
 336             velecsum         = _mm256_add_ps(velecsum,velec);
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = _mm256_mul_ps(fscal,dx12);
 342             ty               = _mm256_mul_ps(fscal,dy12);
 343             tz               = _mm256_mul_ps(fscal,dz12);
 344
 345             /* Update vectorial force */
 346             fix1             = _mm256_add_ps(fix1,tx);
 347             fiy1             = _mm256_add_ps(fiy1,ty);
 348             fiz1             = _mm256_add_ps(fiz1,tz);
 349
 350             fjx2             = _mm256_add_ps(fjx2,tx);
 351             fjy2             = _mm256_add_ps(fjy2,ty);
 352             fjz2             = _mm256_add_ps(fjz2,tz);
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 360             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velecsum         = _mm256_add_ps(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm256_mul_ps(fscal,dx13);
 369             ty               = _mm256_mul_ps(fscal,dy13);
 370             tz               = _mm256_mul_ps(fscal,dz13);
 371
 372             /* Update vectorial force */
 373             fix1             = _mm256_add_ps(fix1,tx);
 374             fiy1             = _mm256_add_ps(fiy1,ty);
 375             fiz1             = _mm256_add_ps(fiz1,tz);
 376
 377             fjx3             = _mm256_add_ps(fjx3,tx);
 378             fjy3             = _mm256_add_ps(fjy3,ty);
 379             fjz3             = _mm256_add_ps(fjz3,tz);
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 387             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velecsum         = _mm256_add_ps(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm256_mul_ps(fscal,dx21);
 396             ty               = _mm256_mul_ps(fscal,dy21);
 397             tz               = _mm256_mul_ps(fscal,dz21);
 398
 399             /* Update vectorial force */
 400             fix2             = _mm256_add_ps(fix2,tx);
 401             fiy2             = _mm256_add_ps(fiy2,ty);
 402             fiz2             = _mm256_add_ps(fiz2,tz);
 403
 404             fjx1             = _mm256_add_ps(fjx1,tx);
 405             fjy1             = _mm256_add_ps(fjy1,ty);
 406             fjz1             = _mm256_add_ps(fjz1,tz);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 414             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velecsum         = _mm256_add_ps(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm256_mul_ps(fscal,dx22);
 423             ty               = _mm256_mul_ps(fscal,dy22);
 424             tz               = _mm256_mul_ps(fscal,dz22);
 425
 426             /* Update vectorial force */
 427             fix2             = _mm256_add_ps(fix2,tx);
 428             fiy2             = _mm256_add_ps(fiy2,ty);
 429             fiz2             = _mm256_add_ps(fiz2,tz);
 430
 431             fjx2             = _mm256_add_ps(fjx2,tx);
 432             fjy2             = _mm256_add_ps(fjy2,ty);
 433             fjz2             = _mm256_add_ps(fjz2,tz);
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 441             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velecsum         = _mm256_add_ps(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm256_mul_ps(fscal,dx23);
 450             ty               = _mm256_mul_ps(fscal,dy23);
 451             tz               = _mm256_mul_ps(fscal,dz23);
 452
 453             /* Update vectorial force */
 454             fix2             = _mm256_add_ps(fix2,tx);
 455             fiy2             = _mm256_add_ps(fiy2,ty);
 456             fiz2             = _mm256_add_ps(fiz2,tz);
 457
 458             fjx3             = _mm256_add_ps(fjx3,tx);
 459             fjy3             = _mm256_add_ps(fjy3,ty);
 460             fjz3             = _mm256_add_ps(fjz3,tz);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 468             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velecsum         = _mm256_add_ps(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = _mm256_mul_ps(fscal,dx31);
 477             ty               = _mm256_mul_ps(fscal,dy31);
 478             tz               = _mm256_mul_ps(fscal,dz31);
 479
 480             /* Update vectorial force */
 481             fix3             = _mm256_add_ps(fix3,tx);
 482             fiy3             = _mm256_add_ps(fiy3,ty);
 483             fiz3             = _mm256_add_ps(fiz3,tz);
 484
 485             fjx1             = _mm256_add_ps(fjx1,tx);
 486             fjy1             = _mm256_add_ps(fjy1,ty);
 487             fjz1             = _mm256_add_ps(fjz1,tz);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 495             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velecsum         = _mm256_add_ps(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm256_mul_ps(fscal,dx32);
 504             ty               = _mm256_mul_ps(fscal,dy32);
 505             tz               = _mm256_mul_ps(fscal,dz32);
 506
 507             /* Update vectorial force */
 508             fix3             = _mm256_add_ps(fix3,tx);
 509             fiy3             = _mm256_add_ps(fiy3,ty);
 510             fiz3             = _mm256_add_ps(fiz3,tz);
 511
 512             fjx2             = _mm256_add_ps(fjx2,tx);
 513             fjy2             = _mm256_add_ps(fjy2,ty);
 514             fjz2             = _mm256_add_ps(fjz2,tz);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 522             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velecsum         = _mm256_add_ps(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm256_mul_ps(fscal,dx33);
 531             ty               = _mm256_mul_ps(fscal,dy33);
 532             tz               = _mm256_mul_ps(fscal,dz33);
 533
 534             /* Update vectorial force */
 535             fix3             = _mm256_add_ps(fix3,tx);
 536             fiy3             = _mm256_add_ps(fiy3,ty);
 537             fiz3             = _mm256_add_ps(fiz3,tz);
 538
 539             fjx3             = _mm256_add_ps(fjx3,tx);
 540             fjy3             = _mm256_add_ps(fjy3,ty);
 541             fjz3             = _mm256_add_ps(fjz3,tz);
 542
 543             fjptrA             = f+j_coord_offsetA;
 544             fjptrB             = f+j_coord_offsetB;
 545             fjptrC             = f+j_coord_offsetC;
 546             fjptrD             = f+j_coord_offsetD;
 547             fjptrE             = f+j_coord_offsetE;
 548             fjptrF             = f+j_coord_offsetF;
 549             fjptrG             = f+j_coord_offsetG;
 550             fjptrH             = f+j_coord_offsetH;
 551
 552             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 553                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 554                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 555
 556             /* Inner loop uses 288 flops */
 557         }
 558
 559         if(jidx<j_index_end)
 560         {
 561
 562             /* Get j neighbor index, and coordinate index */
 563             jnrlistA         = jjnr[jidx];
 564             jnrlistB         = jjnr[jidx+1];
 565             jnrlistC         = jjnr[jidx+2];
 566             jnrlistD         = jjnr[jidx+3];
 567             jnrlistE         = jjnr[jidx+4];
 568             jnrlistF         = jjnr[jidx+5];
 569             jnrlistG         = jjnr[jidx+6];
 570             jnrlistH         = jjnr[jidx+7];
 571             /* Sign of each element will be negative for non-real atoms.
 572              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 573              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 574              */
 575             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 576                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 577
 578             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 579             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 580             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 581             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 582             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 583             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 584             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 585             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 586             j_coord_offsetA  = DIM*jnrA;
 587             j_coord_offsetB  = DIM*jnrB;
 588             j_coord_offsetC  = DIM*jnrC;
 589             j_coord_offsetD  = DIM*jnrD;
 590             j_coord_offsetE  = DIM*jnrE;
 591             j_coord_offsetF  = DIM*jnrF;
 592             j_coord_offsetG  = DIM*jnrG;
 593             j_coord_offsetH  = DIM*jnrH;
 594
 595             /* load j atom coordinates */
 596             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 597                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 598                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 599                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 600                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 601
 602             /* Calculate displacement vector */
 603             dx11             = _mm256_sub_ps(ix1,jx1);
 604             dy11             = _mm256_sub_ps(iy1,jy1);
 605             dz11             = _mm256_sub_ps(iz1,jz1);
 606             dx12             = _mm256_sub_ps(ix1,jx2);
 607             dy12             = _mm256_sub_ps(iy1,jy2);
 608             dz12             = _mm256_sub_ps(iz1,jz2);
 609             dx13             = _mm256_sub_ps(ix1,jx3);
 610             dy13             = _mm256_sub_ps(iy1,jy3);
 611             dz13             = _mm256_sub_ps(iz1,jz3);
 612             dx21             = _mm256_sub_ps(ix2,jx1);
 613             dy21             = _mm256_sub_ps(iy2,jy1);
 614             dz21             = _mm256_sub_ps(iz2,jz1);
 615             dx22             = _mm256_sub_ps(ix2,jx2);
 616             dy22             = _mm256_sub_ps(iy2,jy2);
 617             dz22             = _mm256_sub_ps(iz2,jz2);
 618             dx23             = _mm256_sub_ps(ix2,jx3);
 619             dy23             = _mm256_sub_ps(iy2,jy3);
 620             dz23             = _mm256_sub_ps(iz2,jz3);
 621             dx31             = _mm256_sub_ps(ix3,jx1);
 622             dy31             = _mm256_sub_ps(iy3,jy1);
 623             dz31             = _mm256_sub_ps(iz3,jz1);
 624             dx32             = _mm256_sub_ps(ix3,jx2);
 625             dy32             = _mm256_sub_ps(iy3,jy2);
 626             dz32             = _mm256_sub_ps(iz3,jz2);
 627             dx33             = _mm256_sub_ps(ix3,jx3);
 628             dy33             = _mm256_sub_ps(iy3,jy3);
 629             dz33             = _mm256_sub_ps(iz3,jz3);
 630
 631             /* Calculate squared distance and things based on it */
 632             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 633             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 634             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 635             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 636             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 637             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 638             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 639             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 640             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 641
 642             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 643             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 644             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 645             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 646             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 647             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 648             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 649             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 650             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 651
 652             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 653             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 654             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 655             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 656             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 657             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 658             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 659             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 660             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 661
 662             fjx1             = _mm256_setzero_ps();
 663             fjy1             = _mm256_setzero_ps();
 664             fjz1             = _mm256_setzero_ps();
 665             fjx2             = _mm256_setzero_ps();
 666             fjy2             = _mm256_setzero_ps();
 667             fjz2             = _mm256_setzero_ps();
 668             fjx3             = _mm256_setzero_ps();
 669             fjy3             = _mm256_setzero_ps();
 670             fjz3             = _mm256_setzero_ps();
 671
 672             /**************************
 673              * CALCULATE INTERACTIONS *
 674              **************************/
 675
 676             /* REACTION-FIELD ELECTROSTATICS */
 677             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 678             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _mm256_andnot_ps(dummy_mask,velec);
 682             velecsum         = _mm256_add_ps(velecsum,velec);
 683
 684             fscal            = felec;
 685
 686             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 687
 688             /* Calculate temporary vectorial force */
 689             tx               = _mm256_mul_ps(fscal,dx11);
 690             ty               = _mm256_mul_ps(fscal,dy11);
 691             tz               = _mm256_mul_ps(fscal,dz11);
 692
 693             /* Update vectorial force */
 694             fix1             = _mm256_add_ps(fix1,tx);
 695             fiy1             = _mm256_add_ps(fiy1,ty);
 696             fiz1             = _mm256_add_ps(fiz1,tz);
 697
 698             fjx1             = _mm256_add_ps(fjx1,tx);
 699             fjy1             = _mm256_add_ps(fjy1,ty);
 700             fjz1             = _mm256_add_ps(fjz1,tz);
 701
 702             /**************************
 703              * CALCULATE INTERACTIONS *
 704              **************************/
 705
 706             /* REACTION-FIELD ELECTROSTATICS */
 707             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 708             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 709
 710             /* Update potential sum for this i atom from the interaction with this j atom. */
 711             velec            = _mm256_andnot_ps(dummy_mask,velec);
 712             velecsum         = _mm256_add_ps(velecsum,velec);
 713
 714             fscal            = felec;
 715
 716             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 717
 718             /* Calculate temporary vectorial force */
 719             tx               = _mm256_mul_ps(fscal,dx12);
 720             ty               = _mm256_mul_ps(fscal,dy12);
 721             tz               = _mm256_mul_ps(fscal,dz12);
 722
 723             /* Update vectorial force */
 724             fix1             = _mm256_add_ps(fix1,tx);
 725             fiy1             = _mm256_add_ps(fiy1,ty);
 726             fiz1             = _mm256_add_ps(fiz1,tz);
 727
 728             fjx2             = _mm256_add_ps(fjx2,tx);
 729             fjy2             = _mm256_add_ps(fjy2,ty);
 730             fjz2             = _mm256_add_ps(fjz2,tz);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* REACTION-FIELD ELECTROSTATICS */
 737             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 738             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _mm256_andnot_ps(dummy_mask,velec);
 742             velecsum         = _mm256_add_ps(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 747
 748             /* Calculate temporary vectorial force */
 749             tx               = _mm256_mul_ps(fscal,dx13);
 750             ty               = _mm256_mul_ps(fscal,dy13);
 751             tz               = _mm256_mul_ps(fscal,dz13);
 752
 753             /* Update vectorial force */
 754             fix1             = _mm256_add_ps(fix1,tx);
 755             fiy1             = _mm256_add_ps(fiy1,ty);
 756             fiz1             = _mm256_add_ps(fiz1,tz);
 757
 758             fjx3             = _mm256_add_ps(fjx3,tx);
 759             fjy3             = _mm256_add_ps(fjy3,ty);
 760             fjz3             = _mm256_add_ps(fjz3,tz);
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 768             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _mm256_andnot_ps(dummy_mask,velec);
 772             velecsum         = _mm256_add_ps(velecsum,velec);
 773
 774             fscal            = felec;
 775
 776             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 777
 778             /* Calculate temporary vectorial force */
 779             tx               = _mm256_mul_ps(fscal,dx21);
 780             ty               = _mm256_mul_ps(fscal,dy21);
 781             tz               = _mm256_mul_ps(fscal,dz21);
 782
 783             /* Update vectorial force */
 784             fix2             = _mm256_add_ps(fix2,tx);
 785             fiy2             = _mm256_add_ps(fiy2,ty);
 786             fiz2             = _mm256_add_ps(fiz2,tz);
 787
 788             fjx1             = _mm256_add_ps(fjx1,tx);
 789             fjy1             = _mm256_add_ps(fjy1,ty);
 790             fjz1             = _mm256_add_ps(fjz1,tz);
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             /* REACTION-FIELD ELECTROSTATICS */
 797             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 798             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _mm256_andnot_ps(dummy_mask,velec);
 802             velecsum         = _mm256_add_ps(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 807
 808             /* Calculate temporary vectorial force */
 809             tx               = _mm256_mul_ps(fscal,dx22);
 810             ty               = _mm256_mul_ps(fscal,dy22);
 811             tz               = _mm256_mul_ps(fscal,dz22);
 812
 813             /* Update vectorial force */
 814             fix2             = _mm256_add_ps(fix2,tx);
 815             fiy2             = _mm256_add_ps(fiy2,ty);
 816             fiz2             = _mm256_add_ps(fiz2,tz);
 817
 818             fjx2             = _mm256_add_ps(fjx2,tx);
 819             fjy2             = _mm256_add_ps(fjy2,ty);
 820             fjz2             = _mm256_add_ps(fjz2,tz);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 828             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 829
 830             /* Update potential sum for this i atom from the interaction with this j atom. */
 831             velec            = _mm256_andnot_ps(dummy_mask,velec);
 832             velecsum         = _mm256_add_ps(velecsum,velec);
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm256_mul_ps(fscal,dx23);
 840             ty               = _mm256_mul_ps(fscal,dy23);
 841             tz               = _mm256_mul_ps(fscal,dz23);
 842
 843             /* Update vectorial force */
 844             fix2             = _mm256_add_ps(fix2,tx);
 845             fiy2             = _mm256_add_ps(fiy2,ty);
 846             fiz2             = _mm256_add_ps(fiz2,tz);
 847
 848             fjx3             = _mm256_add_ps(fjx3,tx);
 849             fjy3             = _mm256_add_ps(fjy3,ty);
 850             fjz3             = _mm256_add_ps(fjz3,tz);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* REACTION-FIELD ELECTROSTATICS */
 857             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 858             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 859
 860             /* Update potential sum for this i atom from the interaction with this j atom. */
 861             velec            = _mm256_andnot_ps(dummy_mask,velec);
 862             velecsum         = _mm256_add_ps(velecsum,velec);
 863
 864             fscal            = felec;
 865
 866             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm256_mul_ps(fscal,dx31);
 870             ty               = _mm256_mul_ps(fscal,dy31);
 871             tz               = _mm256_mul_ps(fscal,dz31);
 872
 873             /* Update vectorial force */
 874             fix3             = _mm256_add_ps(fix3,tx);
 875             fiy3             = _mm256_add_ps(fiy3,ty);
 876             fiz3             = _mm256_add_ps(fiz3,tz);
 877
 878             fjx1             = _mm256_add_ps(fjx1,tx);
 879             fjy1             = _mm256_add_ps(fjy1,ty);
 880             fjz1             = _mm256_add_ps(fjz1,tz);
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 888             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 889
 890             /* Update potential sum for this i atom from the interaction with this j atom. */
 891             velec            = _mm256_andnot_ps(dummy_mask,velec);
 892             velecsum         = _mm256_add_ps(velecsum,velec);
 893
 894             fscal            = felec;
 895
 896             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 897
 898             /* Calculate temporary vectorial force */
 899             tx               = _mm256_mul_ps(fscal,dx32);
 900             ty               = _mm256_mul_ps(fscal,dy32);
 901             tz               = _mm256_mul_ps(fscal,dz32);
 902
 903             /* Update vectorial force */
 904             fix3             = _mm256_add_ps(fix3,tx);
 905             fiy3             = _mm256_add_ps(fiy3,ty);
 906             fiz3             = _mm256_add_ps(fiz3,tz);
 907
 908             fjx2             = _mm256_add_ps(fjx2,tx);
 909             fjy2             = _mm256_add_ps(fjy2,ty);
 910             fjz2             = _mm256_add_ps(fjz2,tz);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 918             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm256_andnot_ps(dummy_mask,velec);
 922             velecsum         = _mm256_add_ps(velecsum,velec);
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm256_mul_ps(fscal,dx33);
 930             ty               = _mm256_mul_ps(fscal,dy33);
 931             tz               = _mm256_mul_ps(fscal,dz33);
 932
 933             /* Update vectorial force */
 934             fix3             = _mm256_add_ps(fix3,tx);
 935             fiy3             = _mm256_add_ps(fiy3,ty);
 936             fiz3             = _mm256_add_ps(fiz3,tz);
 937
 938             fjx3             = _mm256_add_ps(fjx3,tx);
 939             fjy3             = _mm256_add_ps(fjy3,ty);
 940             fjz3             = _mm256_add_ps(fjz3,tz);
 941
 942             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 943             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 944             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 945             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 946             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 947             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 948             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 949             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 950
 951             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 952                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 953                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 954
 955             /* Inner loop uses 288 flops */
 956         }
 957
 958         /* End of innermost loop */
 959
 960         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 961                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
 962
 963         ggid                        = gid[iidx];
 964         /* Update potential energies */
 965         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 966
 967         /* Increment number of inner iterations */
 968         inneriter                  += j_index_end - j_index_start;
 969
 970         /* Outer loop uses 19 flops */
 971     }
 972
 973     /* Increment number of outer iterations */
 974     outeriter        += nri;
 975
 976     /* Update outer/inner flops */
 977
 978     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288);
 979 }
 980 /*
 981  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_single
 982  * Electrostatics interaction: ReactionField
 983  * VdW interaction:            None
 984  * Geometry:                   Water4-Water4
 985  * Calculate force/pot:        Force
 986  */
 987 void
 988 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_single
 989                     (t_nblist                    * gmx_restrict       nlist,
 990                      rvec                        * gmx_restrict          xx,
 991                      rvec                        * gmx_restrict          ff,
 992                      t_forcerec                  * gmx_restrict          fr,
 993                      t_mdatoms                   * gmx_restrict     mdatoms,
 994                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 995                      t_nrnb                      * gmx_restrict        nrnb)
 996 {
 997     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 998      * just 0 for non-waters.
 999      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1000      * jnr indices corresponding to data put in the four positions in the SIMD register.
1001      */
1002     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1003     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1004     int              jnrA,jnrB,jnrC,jnrD;
1005     int              jnrE,jnrF,jnrG,jnrH;
1006     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1007     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1008     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1009     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1010     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1011     real             rcutoff_scalar;
1012     real             *shiftvec,*fshift,*x,*f;
1013     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1014     real             scratch[4*DIM];
1015     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1016     real *           vdwioffsetptr1;
1017     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1018     real *           vdwioffsetptr2;
1019     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1020     real *           vdwioffsetptr3;
1021     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1022     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1023     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1024     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1025     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1026     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1027     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1028     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1029     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1030     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1031     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1032     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1033     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1034     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1035     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1036     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1037     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1038     real             *charge;
1039     __m256           dummy_mask,cutoff_mask;
1040     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1041     __m256           one     = _mm256_set1_ps(1.0);
1042     __m256           two     = _mm256_set1_ps(2.0);
1043     x                = xx[0];
1044     f                = ff[0];
1045
1046     nri              = nlist->nri;
1047     iinr             = nlist->iinr;
1048     jindex           = nlist->jindex;
1049     jjnr             = nlist->jjnr;
1050     shiftidx         = nlist->shift;
1051     gid              = nlist->gid;
1052     shiftvec         = fr->shift_vec[0];
1053     fshift           = fr->fshift[0];
1054     facel            = _mm256_set1_ps(fr->epsfac);
1055     charge           = mdatoms->chargeA;
1056     krf              = _mm256_set1_ps(fr->ic->k_rf);
1057     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1058     crf              = _mm256_set1_ps(fr->ic->c_rf);
1059
1060     /* Setup water-specific parameters */
1061     inr              = nlist->iinr[0];
1062     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1063     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1064     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1065
1066     jq1              = _mm256_set1_ps(charge[inr+1]);
1067     jq2              = _mm256_set1_ps(charge[inr+2]);
1068     jq3              = _mm256_set1_ps(charge[inr+3]);
1069     qq11             = _mm256_mul_ps(iq1,jq1);
1070     qq12             = _mm256_mul_ps(iq1,jq2);
1071     qq13             = _mm256_mul_ps(iq1,jq3);
1072     qq21             = _mm256_mul_ps(iq2,jq1);
1073     qq22             = _mm256_mul_ps(iq2,jq2);
1074     qq23             = _mm256_mul_ps(iq2,jq3);
1075     qq31             = _mm256_mul_ps(iq3,jq1);
1076     qq32             = _mm256_mul_ps(iq3,jq2);
1077     qq33             = _mm256_mul_ps(iq3,jq3);
1078
1079     /* Avoid stupid compiler warnings */
1080     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1081     j_coord_offsetA = 0;
1082     j_coord_offsetB = 0;
1083     j_coord_offsetC = 0;
1084     j_coord_offsetD = 0;
1085     j_coord_offsetE = 0;
1086     j_coord_offsetF = 0;
1087     j_coord_offsetG = 0;
1088     j_coord_offsetH = 0;
1089
1090     outeriter        = 0;
1091     inneriter        = 0;
1092
1093     for(iidx=0;iidx<4*DIM;iidx++)
1094     {
1095         scratch[iidx] = 0.0;
1096     }
1097
1098     /* Start outer loop over neighborlists */
1099     for(iidx=0; iidx<nri; iidx++)
1100     {
1101         /* Load shift vector for this list */
1102         i_shift_offset   = DIM*shiftidx[iidx];
1103
1104         /* Load limits for loop over neighbors */
1105         j_index_start    = jindex[iidx];
1106         j_index_end      = jindex[iidx+1];
1107
1108         /* Get outer coordinate index */
1109         inr              = iinr[iidx];
1110         i_coord_offset   = DIM*inr;
1111
1112         /* Load i particle coords and add shift vector */
1113         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1114                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1115
1116         fix1             = _mm256_setzero_ps();
1117         fiy1             = _mm256_setzero_ps();
1118         fiz1             = _mm256_setzero_ps();
1119         fix2             = _mm256_setzero_ps();
1120         fiy2             = _mm256_setzero_ps();
1121         fiz2             = _mm256_setzero_ps();
1122         fix3             = _mm256_setzero_ps();
1123         fiy3             = _mm256_setzero_ps();
1124         fiz3             = _mm256_setzero_ps();
1125
1126         /* Start inner kernel loop */
1127         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1128         {
1129
1130             /* Get j neighbor index, and coordinate index */
1131             jnrA             = jjnr[jidx];
1132             jnrB             = jjnr[jidx+1];
1133             jnrC             = jjnr[jidx+2];
1134             jnrD             = jjnr[jidx+3];
1135             jnrE             = jjnr[jidx+4];
1136             jnrF             = jjnr[jidx+5];
1137             jnrG             = jjnr[jidx+6];
1138             jnrH             = jjnr[jidx+7];
1139             j_coord_offsetA  = DIM*jnrA;
1140             j_coord_offsetB  = DIM*jnrB;
1141             j_coord_offsetC  = DIM*jnrC;
1142             j_coord_offsetD  = DIM*jnrD;
1143             j_coord_offsetE  = DIM*jnrE;
1144             j_coord_offsetF  = DIM*jnrF;
1145             j_coord_offsetG  = DIM*jnrG;
1146             j_coord_offsetH  = DIM*jnrH;
1147
1148             /* load j atom coordinates */
1149             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1150                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1151                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1152                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1153                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1154
1155             /* Calculate displacement vector */
1156             dx11             = _mm256_sub_ps(ix1,jx1);
1157             dy11             = _mm256_sub_ps(iy1,jy1);
1158             dz11             = _mm256_sub_ps(iz1,jz1);
1159             dx12             = _mm256_sub_ps(ix1,jx2);
1160             dy12             = _mm256_sub_ps(iy1,jy2);
1161             dz12             = _mm256_sub_ps(iz1,jz2);
1162             dx13             = _mm256_sub_ps(ix1,jx3);
1163             dy13             = _mm256_sub_ps(iy1,jy3);
1164             dz13             = _mm256_sub_ps(iz1,jz3);
1165             dx21             = _mm256_sub_ps(ix2,jx1);
1166             dy21             = _mm256_sub_ps(iy2,jy1);
1167             dz21             = _mm256_sub_ps(iz2,jz1);
1168             dx22             = _mm256_sub_ps(ix2,jx2);
1169             dy22             = _mm256_sub_ps(iy2,jy2);
1170             dz22             = _mm256_sub_ps(iz2,jz2);
1171             dx23             = _mm256_sub_ps(ix2,jx3);
1172             dy23             = _mm256_sub_ps(iy2,jy3);
1173             dz23             = _mm256_sub_ps(iz2,jz3);
1174             dx31             = _mm256_sub_ps(ix3,jx1);
1175             dy31             = _mm256_sub_ps(iy3,jy1);
1176             dz31             = _mm256_sub_ps(iz3,jz1);
1177             dx32             = _mm256_sub_ps(ix3,jx2);
1178             dy32             = _mm256_sub_ps(iy3,jy2);
1179             dz32             = _mm256_sub_ps(iz3,jz2);
1180             dx33             = _mm256_sub_ps(ix3,jx3);
1181             dy33             = _mm256_sub_ps(iy3,jy3);
1182             dz33             = _mm256_sub_ps(iz3,jz3);
1183
1184             /* Calculate squared distance and things based on it */
1185             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1186             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1187             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1188             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1189             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1190             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1191             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1192             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1193             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1194
1195             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1196             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1197             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1198             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1199             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1200             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1201             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1202             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1203             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1204
1205             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1206             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1207             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1208             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1209             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1210             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1211             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1212             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1213             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1214
1215             fjx1             = _mm256_setzero_ps();
1216             fjy1             = _mm256_setzero_ps();
1217             fjz1             = _mm256_setzero_ps();
1218             fjx2             = _mm256_setzero_ps();
1219             fjy2             = _mm256_setzero_ps();
1220             fjz2             = _mm256_setzero_ps();
1221             fjx3             = _mm256_setzero_ps();
1222             fjy3             = _mm256_setzero_ps();
1223             fjz3             = _mm256_setzero_ps();
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             /* REACTION-FIELD ELECTROSTATICS */
1230             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1231
1232             fscal            = felec;
1233
1234             /* Calculate temporary vectorial force */
1235             tx               = _mm256_mul_ps(fscal,dx11);
1236             ty               = _mm256_mul_ps(fscal,dy11);
1237             tz               = _mm256_mul_ps(fscal,dz11);
1238
1239             /* Update vectorial force */
1240             fix1             = _mm256_add_ps(fix1,tx);
1241             fiy1             = _mm256_add_ps(fiy1,ty);
1242             fiz1             = _mm256_add_ps(fiz1,tz);
1243
1244             fjx1             = _mm256_add_ps(fjx1,tx);
1245             fjy1             = _mm256_add_ps(fjy1,ty);
1246             fjz1             = _mm256_add_ps(fjz1,tz);
1247
1248             /**************************
1249              * CALCULATE INTERACTIONS *
1250              **************************/
1251
1252             /* REACTION-FIELD ELECTROSTATICS */
1253             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1254
1255             fscal            = felec;
1256
1257             /* Calculate temporary vectorial force */
1258             tx               = _mm256_mul_ps(fscal,dx12);
1259             ty               = _mm256_mul_ps(fscal,dy12);
1260             tz               = _mm256_mul_ps(fscal,dz12);
1261
1262             /* Update vectorial force */
1263             fix1             = _mm256_add_ps(fix1,tx);
1264             fiy1             = _mm256_add_ps(fiy1,ty);
1265             fiz1             = _mm256_add_ps(fiz1,tz);
1266
1267             fjx2             = _mm256_add_ps(fjx2,tx);
1268             fjy2             = _mm256_add_ps(fjy2,ty);
1269             fjz2             = _mm256_add_ps(fjz2,tz);
1270
1271             /**************************
1272              * CALCULATE INTERACTIONS *
1273              **************************/
1274
1275             /* REACTION-FIELD ELECTROSTATICS */
1276             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1277
1278             fscal            = felec;
1279
1280             /* Calculate temporary vectorial force */
1281             tx               = _mm256_mul_ps(fscal,dx13);
1282             ty               = _mm256_mul_ps(fscal,dy13);
1283             tz               = _mm256_mul_ps(fscal,dz13);
1284
1285             /* Update vectorial force */
1286             fix1             = _mm256_add_ps(fix1,tx);
1287             fiy1             = _mm256_add_ps(fiy1,ty);
1288             fiz1             = _mm256_add_ps(fiz1,tz);
1289
1290             fjx3             = _mm256_add_ps(fjx3,tx);
1291             fjy3             = _mm256_add_ps(fjy3,ty);
1292             fjz3             = _mm256_add_ps(fjz3,tz);
1293
1294             /**************************
1295              * CALCULATE INTERACTIONS *
1296              **************************/
1297
1298             /* REACTION-FIELD ELECTROSTATICS */
1299             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1300
1301             fscal            = felec;
1302
1303             /* Calculate temporary vectorial force */
1304             tx               = _mm256_mul_ps(fscal,dx21);
1305             ty               = _mm256_mul_ps(fscal,dy21);
1306             tz               = _mm256_mul_ps(fscal,dz21);
1307
1308             /* Update vectorial force */
1309             fix2             = _mm256_add_ps(fix2,tx);
1310             fiy2             = _mm256_add_ps(fiy2,ty);
1311             fiz2             = _mm256_add_ps(fiz2,tz);
1312
1313             fjx1             = _mm256_add_ps(fjx1,tx);
1314             fjy1             = _mm256_add_ps(fjy1,ty);
1315             fjz1             = _mm256_add_ps(fjz1,tz);
1316
1317             /**************************
1318              * CALCULATE INTERACTIONS *
1319              **************************/
1320
1321             /* REACTION-FIELD ELECTROSTATICS */
1322             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1323
1324             fscal            = felec;
1325
1326             /* Calculate temporary vectorial force */
1327             tx               = _mm256_mul_ps(fscal,dx22);
1328             ty               = _mm256_mul_ps(fscal,dy22);
1329             tz               = _mm256_mul_ps(fscal,dz22);
1330
1331             /* Update vectorial force */
1332             fix2             = _mm256_add_ps(fix2,tx);
1333             fiy2             = _mm256_add_ps(fiy2,ty);
1334             fiz2             = _mm256_add_ps(fiz2,tz);
1335
1336             fjx2             = _mm256_add_ps(fjx2,tx);
1337             fjy2             = _mm256_add_ps(fjy2,ty);
1338             fjz2             = _mm256_add_ps(fjz2,tz);
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             /* REACTION-FIELD ELECTROSTATICS */
1345             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1346
1347             fscal            = felec;
1348
1349             /* Calculate temporary vectorial force */
1350             tx               = _mm256_mul_ps(fscal,dx23);
1351             ty               = _mm256_mul_ps(fscal,dy23);
1352             tz               = _mm256_mul_ps(fscal,dz23);
1353
1354             /* Update vectorial force */
1355             fix2             = _mm256_add_ps(fix2,tx);
1356             fiy2             = _mm256_add_ps(fiy2,ty);
1357             fiz2             = _mm256_add_ps(fiz2,tz);
1358
1359             fjx3             = _mm256_add_ps(fjx3,tx);
1360             fjy3             = _mm256_add_ps(fjy3,ty);
1361             fjz3             = _mm256_add_ps(fjz3,tz);
1362
1363             /**************************
1364              * CALCULATE INTERACTIONS *
1365              **************************/
1366
1367             /* REACTION-FIELD ELECTROSTATICS */
1368             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1369
1370             fscal            = felec;
1371
1372             /* Calculate temporary vectorial force */
1373             tx               = _mm256_mul_ps(fscal,dx31);
1374             ty               = _mm256_mul_ps(fscal,dy31);
1375             tz               = _mm256_mul_ps(fscal,dz31);
1376
1377             /* Update vectorial force */
1378             fix3             = _mm256_add_ps(fix3,tx);
1379             fiy3             = _mm256_add_ps(fiy3,ty);
1380             fiz3             = _mm256_add_ps(fiz3,tz);
1381
1382             fjx1             = _mm256_add_ps(fjx1,tx);
1383             fjy1             = _mm256_add_ps(fjy1,ty);
1384             fjz1             = _mm256_add_ps(fjz1,tz);
1385
1386             /**************************
1387              * CALCULATE INTERACTIONS *
1388              **************************/
1389
1390             /* REACTION-FIELD ELECTROSTATICS */
1391             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1392
1393             fscal            = felec;
1394
1395             /* Calculate temporary vectorial force */
1396             tx               = _mm256_mul_ps(fscal,dx32);
1397             ty               = _mm256_mul_ps(fscal,dy32);
1398             tz               = _mm256_mul_ps(fscal,dz32);
1399
1400             /* Update vectorial force */
1401             fix3             = _mm256_add_ps(fix3,tx);
1402             fiy3             = _mm256_add_ps(fiy3,ty);
1403             fiz3             = _mm256_add_ps(fiz3,tz);
1404
1405             fjx2             = _mm256_add_ps(fjx2,tx);
1406             fjy2             = _mm256_add_ps(fjy2,ty);
1407             fjz2             = _mm256_add_ps(fjz2,tz);
1408
1409             /**************************
1410              * CALCULATE INTERACTIONS *
1411              **************************/
1412
1413             /* REACTION-FIELD ELECTROSTATICS */
1414             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1415
1416             fscal            = felec;
1417
1418             /* Calculate temporary vectorial force */
1419             tx               = _mm256_mul_ps(fscal,dx33);
1420             ty               = _mm256_mul_ps(fscal,dy33);
1421             tz               = _mm256_mul_ps(fscal,dz33);
1422
1423             /* Update vectorial force */
1424             fix3             = _mm256_add_ps(fix3,tx);
1425             fiy3             = _mm256_add_ps(fiy3,ty);
1426             fiz3             = _mm256_add_ps(fiz3,tz);
1427
1428             fjx3             = _mm256_add_ps(fjx3,tx);
1429             fjy3             = _mm256_add_ps(fjy3,ty);
1430             fjz3             = _mm256_add_ps(fjz3,tz);
1431
1432             fjptrA             = f+j_coord_offsetA;
1433             fjptrB             = f+j_coord_offsetB;
1434             fjptrC             = f+j_coord_offsetC;
1435             fjptrD             = f+j_coord_offsetD;
1436             fjptrE             = f+j_coord_offsetE;
1437             fjptrF             = f+j_coord_offsetF;
1438             fjptrG             = f+j_coord_offsetG;
1439             fjptrH             = f+j_coord_offsetH;
1440
1441             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1442                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1443                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1444
1445             /* Inner loop uses 243 flops */
1446         }
1447
1448         if(jidx<j_index_end)
1449         {
1450
1451             /* Get j neighbor index, and coordinate index */
1452             jnrlistA         = jjnr[jidx];
1453             jnrlistB         = jjnr[jidx+1];
1454             jnrlistC         = jjnr[jidx+2];
1455             jnrlistD         = jjnr[jidx+3];
1456             jnrlistE         = jjnr[jidx+4];
1457             jnrlistF         = jjnr[jidx+5];
1458             jnrlistG         = jjnr[jidx+6];
1459             jnrlistH         = jjnr[jidx+7];
1460             /* Sign of each element will be negative for non-real atoms.
1461              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1462              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1463              */
1464             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1465                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1466
1467             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1468             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1469             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1470             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1471             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1472             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1473             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1474             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1475             j_coord_offsetA  = DIM*jnrA;
1476             j_coord_offsetB  = DIM*jnrB;
1477             j_coord_offsetC  = DIM*jnrC;
1478             j_coord_offsetD  = DIM*jnrD;
1479             j_coord_offsetE  = DIM*jnrE;
1480             j_coord_offsetF  = DIM*jnrF;
1481             j_coord_offsetG  = DIM*jnrG;
1482             j_coord_offsetH  = DIM*jnrH;
1483
1484             /* load j atom coordinates */
1485             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1486                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1487                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1488                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1489                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1490
1491             /* Calculate displacement vector */
1492             dx11             = _mm256_sub_ps(ix1,jx1);
1493             dy11             = _mm256_sub_ps(iy1,jy1);
1494             dz11             = _mm256_sub_ps(iz1,jz1);
1495             dx12             = _mm256_sub_ps(ix1,jx2);
1496             dy12             = _mm256_sub_ps(iy1,jy2);
1497             dz12             = _mm256_sub_ps(iz1,jz2);
1498             dx13             = _mm256_sub_ps(ix1,jx3);
1499             dy13             = _mm256_sub_ps(iy1,jy3);
1500             dz13             = _mm256_sub_ps(iz1,jz3);
1501             dx21             = _mm256_sub_ps(ix2,jx1);
1502             dy21             = _mm256_sub_ps(iy2,jy1);
1503             dz21             = _mm256_sub_ps(iz2,jz1);
1504             dx22             = _mm256_sub_ps(ix2,jx2);
1505             dy22             = _mm256_sub_ps(iy2,jy2);
1506             dz22             = _mm256_sub_ps(iz2,jz2);
1507             dx23             = _mm256_sub_ps(ix2,jx3);
1508             dy23             = _mm256_sub_ps(iy2,jy3);
1509             dz23             = _mm256_sub_ps(iz2,jz3);
1510             dx31             = _mm256_sub_ps(ix3,jx1);
1511             dy31             = _mm256_sub_ps(iy3,jy1);
1512             dz31             = _mm256_sub_ps(iz3,jz1);
1513             dx32             = _mm256_sub_ps(ix3,jx2);
1514             dy32             = _mm256_sub_ps(iy3,jy2);
1515             dz32             = _mm256_sub_ps(iz3,jz2);
1516             dx33             = _mm256_sub_ps(ix3,jx3);
1517             dy33             = _mm256_sub_ps(iy3,jy3);
1518             dz33             = _mm256_sub_ps(iz3,jz3);
1519
1520             /* Calculate squared distance and things based on it */
1521             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1522             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1523             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1524             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1525             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1526             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1527             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1528             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1529             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1530
1531             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1532             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1533             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1534             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1535             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1536             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1537             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1538             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1539             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1540
1541             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1542             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1543             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1544             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1545             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1546             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1547             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1548             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1549             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1550
1551             fjx1             = _mm256_setzero_ps();
1552             fjy1             = _mm256_setzero_ps();
1553             fjz1             = _mm256_setzero_ps();
1554             fjx2             = _mm256_setzero_ps();
1555             fjy2             = _mm256_setzero_ps();
1556             fjz2             = _mm256_setzero_ps();
1557             fjx3             = _mm256_setzero_ps();
1558             fjy3             = _mm256_setzero_ps();
1559             fjz3             = _mm256_setzero_ps();
1560
1561             /**************************
1562              * CALCULATE INTERACTIONS *
1563              **************************/
1564
1565             /* REACTION-FIELD ELECTROSTATICS */
1566             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1567
1568             fscal            = felec;
1569
1570             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1571
1572             /* Calculate temporary vectorial force */
1573             tx               = _mm256_mul_ps(fscal,dx11);
1574             ty               = _mm256_mul_ps(fscal,dy11);
1575             tz               = _mm256_mul_ps(fscal,dz11);
1576
1577             /* Update vectorial force */
1578             fix1             = _mm256_add_ps(fix1,tx);
1579             fiy1             = _mm256_add_ps(fiy1,ty);
1580             fiz1             = _mm256_add_ps(fiz1,tz);
1581
1582             fjx1             = _mm256_add_ps(fjx1,tx);
1583             fjy1             = _mm256_add_ps(fjy1,ty);
1584             fjz1             = _mm256_add_ps(fjz1,tz);
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             /* REACTION-FIELD ELECTROSTATICS */
1591             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1592
1593             fscal            = felec;
1594
1595             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1596
1597             /* Calculate temporary vectorial force */
1598             tx               = _mm256_mul_ps(fscal,dx12);
1599             ty               = _mm256_mul_ps(fscal,dy12);
1600             tz               = _mm256_mul_ps(fscal,dz12);
1601
1602             /* Update vectorial force */
1603             fix1             = _mm256_add_ps(fix1,tx);
1604             fiy1             = _mm256_add_ps(fiy1,ty);
1605             fiz1             = _mm256_add_ps(fiz1,tz);
1606
1607             fjx2             = _mm256_add_ps(fjx2,tx);
1608             fjy2             = _mm256_add_ps(fjy2,ty);
1609             fjz2             = _mm256_add_ps(fjz2,tz);
1610
1611             /**************************
1612              * CALCULATE INTERACTIONS *
1613              **************************/
1614
1615             /* REACTION-FIELD ELECTROSTATICS */
1616             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1617
1618             fscal            = felec;
1619
1620             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1621
1622             /* Calculate temporary vectorial force */
1623             tx               = _mm256_mul_ps(fscal,dx13);
1624             ty               = _mm256_mul_ps(fscal,dy13);
1625             tz               = _mm256_mul_ps(fscal,dz13);
1626
1627             /* Update vectorial force */
1628             fix1             = _mm256_add_ps(fix1,tx);
1629             fiy1             = _mm256_add_ps(fiy1,ty);
1630             fiz1             = _mm256_add_ps(fiz1,tz);
1631
1632             fjx3             = _mm256_add_ps(fjx3,tx);
1633             fjy3             = _mm256_add_ps(fjy3,ty);
1634             fjz3             = _mm256_add_ps(fjz3,tz);
1635
1636             /**************************
1637              * CALCULATE INTERACTIONS *
1638              **************************/
1639
1640             /* REACTION-FIELD ELECTROSTATICS */
1641             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1642
1643             fscal            = felec;
1644
1645             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1646
1647             /* Calculate temporary vectorial force */
1648             tx               = _mm256_mul_ps(fscal,dx21);
1649             ty               = _mm256_mul_ps(fscal,dy21);
1650             tz               = _mm256_mul_ps(fscal,dz21);
1651
1652             /* Update vectorial force */
1653             fix2             = _mm256_add_ps(fix2,tx);
1654             fiy2             = _mm256_add_ps(fiy2,ty);
1655             fiz2             = _mm256_add_ps(fiz2,tz);
1656
1657             fjx1             = _mm256_add_ps(fjx1,tx);
1658             fjy1             = _mm256_add_ps(fjy1,ty);
1659             fjz1             = _mm256_add_ps(fjz1,tz);
1660
1661             /**************************
1662              * CALCULATE INTERACTIONS *
1663              **************************/
1664
1665             /* REACTION-FIELD ELECTROSTATICS */
1666             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1667
1668             fscal            = felec;
1669
1670             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1671
1672             /* Calculate temporary vectorial force */
1673             tx               = _mm256_mul_ps(fscal,dx22);
1674             ty               = _mm256_mul_ps(fscal,dy22);
1675             tz               = _mm256_mul_ps(fscal,dz22);
1676
1677             /* Update vectorial force */
1678             fix2             = _mm256_add_ps(fix2,tx);
1679             fiy2             = _mm256_add_ps(fiy2,ty);
1680             fiz2             = _mm256_add_ps(fiz2,tz);
1681
1682             fjx2             = _mm256_add_ps(fjx2,tx);
1683             fjy2             = _mm256_add_ps(fjy2,ty);
1684             fjz2             = _mm256_add_ps(fjz2,tz);
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             /* REACTION-FIELD ELECTROSTATICS */
1691             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1692
1693             fscal            = felec;
1694
1695             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1696
1697             /* Calculate temporary vectorial force */
1698             tx               = _mm256_mul_ps(fscal,dx23);
1699             ty               = _mm256_mul_ps(fscal,dy23);
1700             tz               = _mm256_mul_ps(fscal,dz23);
1701
1702             /* Update vectorial force */
1703             fix2             = _mm256_add_ps(fix2,tx);
1704             fiy2             = _mm256_add_ps(fiy2,ty);
1705             fiz2             = _mm256_add_ps(fiz2,tz);
1706
1707             fjx3             = _mm256_add_ps(fjx3,tx);
1708             fjy3             = _mm256_add_ps(fjy3,ty);
1709             fjz3             = _mm256_add_ps(fjz3,tz);
1710
1711             /**************************
1712              * CALCULATE INTERACTIONS *
1713              **************************/
1714
1715             /* REACTION-FIELD ELECTROSTATICS */
1716             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1717
1718             fscal            = felec;
1719
1720             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1721
1722             /* Calculate temporary vectorial force */
1723             tx               = _mm256_mul_ps(fscal,dx31);
1724             ty               = _mm256_mul_ps(fscal,dy31);
1725             tz               = _mm256_mul_ps(fscal,dz31);
1726
1727             /* Update vectorial force */
1728             fix3             = _mm256_add_ps(fix3,tx);
1729             fiy3             = _mm256_add_ps(fiy3,ty);
1730             fiz3             = _mm256_add_ps(fiz3,tz);
1731
1732             fjx1             = _mm256_add_ps(fjx1,tx);
1733             fjy1             = _mm256_add_ps(fjy1,ty);
1734             fjz1             = _mm256_add_ps(fjz1,tz);
1735
1736             /**************************
1737              * CALCULATE INTERACTIONS *
1738              **************************/
1739
1740             /* REACTION-FIELD ELECTROSTATICS */
1741             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1742
1743             fscal            = felec;
1744
1745             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1746
1747             /* Calculate temporary vectorial force */
1748             tx               = _mm256_mul_ps(fscal,dx32);
1749             ty               = _mm256_mul_ps(fscal,dy32);
1750             tz               = _mm256_mul_ps(fscal,dz32);
1751
1752             /* Update vectorial force */
1753             fix3             = _mm256_add_ps(fix3,tx);
1754             fiy3             = _mm256_add_ps(fiy3,ty);
1755             fiz3             = _mm256_add_ps(fiz3,tz);
1756
1757             fjx2             = _mm256_add_ps(fjx2,tx);
1758             fjy2             = _mm256_add_ps(fjy2,ty);
1759             fjz2             = _mm256_add_ps(fjz2,tz);
1760
1761             /**************************
1762              * CALCULATE INTERACTIONS *
1763              **************************/
1764
1765             /* REACTION-FIELD ELECTROSTATICS */
1766             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1767
1768             fscal            = felec;
1769
1770             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1771
1772             /* Calculate temporary vectorial force */
1773             tx               = _mm256_mul_ps(fscal,dx33);
1774             ty               = _mm256_mul_ps(fscal,dy33);
1775             tz               = _mm256_mul_ps(fscal,dz33);
1776
1777             /* Update vectorial force */
1778             fix3             = _mm256_add_ps(fix3,tx);
1779             fiy3             = _mm256_add_ps(fiy3,ty);
1780             fiz3             = _mm256_add_ps(fiz3,tz);
1781
1782             fjx3             = _mm256_add_ps(fjx3,tx);
1783             fjy3             = _mm256_add_ps(fjy3,ty);
1784             fjz3             = _mm256_add_ps(fjz3,tz);
1785
1786             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1787             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1788             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1789             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1790             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1791             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1792             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1793             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1794
1795             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1796                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1797                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1798
1799             /* Inner loop uses 243 flops */
1800         }
1801
1802         /* End of innermost loop */
1803
1804         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1805                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
1806
1807         /* Increment number of inner iterations */
1808         inneriter                  += j_index_end - j_index_start;
1809
1810         /* Outer loop uses 18 flops */
1811     }
1812
1813     /* Increment number of outer iterations */
1814     outeriter        += nri;
1815
1816     /* Update outer/inner flops */
1817
1818     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);
1819 }