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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr1;
  87     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     real *           vdwioffsetptr3;
  91     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  93     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  95     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  97     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     __m256           dummy_mask,cutoff_mask;
 110     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 111     __m256           one     = _mm256_set1_ps(1.0);
 112     __m256           two     = _mm256_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm256_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm256_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm256_set1_ps(fr->ic->c_rf);
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 133     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 134     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 135
 136     jq1              = _mm256_set1_ps(charge[inr+1]);
 137     jq2              = _mm256_set1_ps(charge[inr+2]);
 138     jq3              = _mm256_set1_ps(charge[inr+3]);
 139     qq11             = _mm256_mul_ps(iq1,jq1);
 140     qq12             = _mm256_mul_ps(iq1,jq2);
 141     qq13             = _mm256_mul_ps(iq1,jq3);
 142     qq21             = _mm256_mul_ps(iq2,jq1);
 143     qq22             = _mm256_mul_ps(iq2,jq2);
 144     qq23             = _mm256_mul_ps(iq2,jq3);
 145     qq31             = _mm256_mul_ps(iq3,jq1);
 146     qq32             = _mm256_mul_ps(iq3,jq2);
 147     qq33             = _mm256_mul_ps(iq3,jq3);
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153     j_coord_offsetC = 0;
 154     j_coord_offsetD = 0;
 155     j_coord_offsetE = 0;
 156     j_coord_offsetF = 0;
 157     j_coord_offsetG = 0;
 158     j_coord_offsetH = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 184                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 185
 186         fix1             = _mm256_setzero_ps();
 187         fiy1             = _mm256_setzero_ps();
 188         fiz1             = _mm256_setzero_ps();
 189         fix2             = _mm256_setzero_ps();
 190         fiy2             = _mm256_setzero_ps();
 191         fiz2             = _mm256_setzero_ps();
 192         fix3             = _mm256_setzero_ps();
 193         fiy3             = _mm256_setzero_ps();
 194         fiz3             = _mm256_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm256_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             jnrE             = jjnr[jidx+4];
 209             jnrF             = jjnr[jidx+5];
 210             jnrG             = jjnr[jidx+6];
 211             jnrH             = jjnr[jidx+7];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214             j_coord_offsetC  = DIM*jnrC;
 215             j_coord_offsetD  = DIM*jnrD;
 216             j_coord_offsetE  = DIM*jnrE;
 217             j_coord_offsetF  = DIM*jnrF;
 218             j_coord_offsetG  = DIM*jnrG;
 219             j_coord_offsetH  = DIM*jnrH;
 220
 221             /* load j atom coordinates */
 222             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 223                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 224                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 225                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 226                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 227
 228             /* Calculate displacement vector */
 229             dx11             = _mm256_sub_ps(ix1,jx1);
 230             dy11             = _mm256_sub_ps(iy1,jy1);
 231             dz11             = _mm256_sub_ps(iz1,jz1);
 232             dx12             = _mm256_sub_ps(ix1,jx2);
 233             dy12             = _mm256_sub_ps(iy1,jy2);
 234             dz12             = _mm256_sub_ps(iz1,jz2);
 235             dx13             = _mm256_sub_ps(ix1,jx3);
 236             dy13             = _mm256_sub_ps(iy1,jy3);
 237             dz13             = _mm256_sub_ps(iz1,jz3);
 238             dx21             = _mm256_sub_ps(ix2,jx1);
 239             dy21             = _mm256_sub_ps(iy2,jy1);
 240             dz21             = _mm256_sub_ps(iz2,jz1);
 241             dx22             = _mm256_sub_ps(ix2,jx2);
 242             dy22             = _mm256_sub_ps(iy2,jy2);
 243             dz22             = _mm256_sub_ps(iz2,jz2);
 244             dx23             = _mm256_sub_ps(ix2,jx3);
 245             dy23             = _mm256_sub_ps(iy2,jy3);
 246             dz23             = _mm256_sub_ps(iz2,jz3);
 247             dx31             = _mm256_sub_ps(ix3,jx1);
 248             dy31             = _mm256_sub_ps(iy3,jy1);
 249             dz31             = _mm256_sub_ps(iz3,jz1);
 250             dx32             = _mm256_sub_ps(ix3,jx2);
 251             dy32             = _mm256_sub_ps(iy3,jy2);
 252             dz32             = _mm256_sub_ps(iz3,jz2);
 253             dx33             = _mm256_sub_ps(ix3,jx3);
 254             dy33             = _mm256_sub_ps(iy3,jy3);
 255             dz33             = _mm256_sub_ps(iz3,jz3);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 259             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 260             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 261             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 262             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 263             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 264             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 265             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 266             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 267
 268             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 269             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 270             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 271             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 272             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 273             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 274             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 275             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 276             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 277
 278             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 279             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 280             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 281             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 282             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 283             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 284             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 285             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 286             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 287
 288             fjx1             = _mm256_setzero_ps();
 289             fjy1             = _mm256_setzero_ps();
 290             fjz1             = _mm256_setzero_ps();
 291             fjx2             = _mm256_setzero_ps();
 292             fjy2             = _mm256_setzero_ps();
 293             fjz2             = _mm256_setzero_ps();
 294             fjx3             = _mm256_setzero_ps();
 295             fjy3             = _mm256_setzero_ps();
 296             fjz3             = _mm256_setzero_ps();
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             /* REACTION-FIELD ELECTROSTATICS */
 303             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 304             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _mm256_add_ps(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm256_mul_ps(fscal,dx11);
 313             ty               = _mm256_mul_ps(fscal,dy11);
 314             tz               = _mm256_mul_ps(fscal,dz11);
 315
 316             /* Update vectorial force */
 317             fix1             = _mm256_add_ps(fix1,tx);
 318             fiy1             = _mm256_add_ps(fiy1,ty);
 319             fiz1             = _mm256_add_ps(fiz1,tz);
 320
 321             fjx1             = _mm256_add_ps(fjx1,tx);
 322             fjy1             = _mm256_add_ps(fjy1,ty);
 323             fjz1             = _mm256_add_ps(fjz1,tz);
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             /* REACTION-FIELD ELECTROSTATICS */
 330             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 331             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velecsum         = _mm256_add_ps(velecsum,velec);
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm256_mul_ps(fscal,dx12);
 340             ty               = _mm256_mul_ps(fscal,dy12);
 341             tz               = _mm256_mul_ps(fscal,dz12);
 342
 343             /* Update vectorial force */
 344             fix1             = _mm256_add_ps(fix1,tx);
 345             fiy1             = _mm256_add_ps(fiy1,ty);
 346             fiz1             = _mm256_add_ps(fiz1,tz);
 347
 348             fjx2             = _mm256_add_ps(fjx2,tx);
 349             fjy2             = _mm256_add_ps(fjy2,ty);
 350             fjz2             = _mm256_add_ps(fjz2,tz);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 358             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _mm256_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = _mm256_mul_ps(fscal,dx13);
 367             ty               = _mm256_mul_ps(fscal,dy13);
 368             tz               = _mm256_mul_ps(fscal,dz13);
 369
 370             /* Update vectorial force */
 371             fix1             = _mm256_add_ps(fix1,tx);
 372             fiy1             = _mm256_add_ps(fiy1,ty);
 373             fiz1             = _mm256_add_ps(fiz1,tz);
 374
 375             fjx3             = _mm256_add_ps(fjx3,tx);
 376             fjy3             = _mm256_add_ps(fjy3,ty);
 377             fjz3             = _mm256_add_ps(fjz3,tz);
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             /* REACTION-FIELD ELECTROSTATICS */
 384             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 385             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 386
 387             /* Update potential sum for this i atom from the interaction with this j atom. */
 388             velecsum         = _mm256_add_ps(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = _mm256_mul_ps(fscal,dx21);
 394             ty               = _mm256_mul_ps(fscal,dy21);
 395             tz               = _mm256_mul_ps(fscal,dz21);
 396
 397             /* Update vectorial force */
 398             fix2             = _mm256_add_ps(fix2,tx);
 399             fiy2             = _mm256_add_ps(fiy2,ty);
 400             fiz2             = _mm256_add_ps(fiz2,tz);
 401
 402             fjx1             = _mm256_add_ps(fjx1,tx);
 403             fjy1             = _mm256_add_ps(fjy1,ty);
 404             fjz1             = _mm256_add_ps(fjz1,tz);
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 412             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _mm256_add_ps(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm256_mul_ps(fscal,dx22);
 421             ty               = _mm256_mul_ps(fscal,dy22);
 422             tz               = _mm256_mul_ps(fscal,dz22);
 423
 424             /* Update vectorial force */
 425             fix2             = _mm256_add_ps(fix2,tx);
 426             fiy2             = _mm256_add_ps(fiy2,ty);
 427             fiz2             = _mm256_add_ps(fiz2,tz);
 428
 429             fjx2             = _mm256_add_ps(fjx2,tx);
 430             fjy2             = _mm256_add_ps(fjy2,ty);
 431             fjz2             = _mm256_add_ps(fjz2,tz);
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* REACTION-FIELD ELECTROSTATICS */
 438             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 439             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velecsum         = _mm256_add_ps(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm256_mul_ps(fscal,dx23);
 448             ty               = _mm256_mul_ps(fscal,dy23);
 449             tz               = _mm256_mul_ps(fscal,dz23);
 450
 451             /* Update vectorial force */
 452             fix2             = _mm256_add_ps(fix2,tx);
 453             fiy2             = _mm256_add_ps(fiy2,ty);
 454             fiz2             = _mm256_add_ps(fiz2,tz);
 455
 456             fjx3             = _mm256_add_ps(fjx3,tx);
 457             fjy3             = _mm256_add_ps(fjy3,ty);
 458             fjz3             = _mm256_add_ps(fjz3,tz);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 466             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 467
 468             /* Update potential sum for this i atom from the interaction with this j atom. */
 469             velecsum         = _mm256_add_ps(velecsum,velec);
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = _mm256_mul_ps(fscal,dx31);
 475             ty               = _mm256_mul_ps(fscal,dy31);
 476             tz               = _mm256_mul_ps(fscal,dz31);
 477
 478             /* Update vectorial force */
 479             fix3             = _mm256_add_ps(fix3,tx);
 480             fiy3             = _mm256_add_ps(fiy3,ty);
 481             fiz3             = _mm256_add_ps(fiz3,tz);
 482
 483             fjx1             = _mm256_add_ps(fjx1,tx);
 484             fjy1             = _mm256_add_ps(fjy1,ty);
 485             fjz1             = _mm256_add_ps(fjz1,tz);
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             /* REACTION-FIELD ELECTROSTATICS */
 492             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 493             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             velecsum         = _mm256_add_ps(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = _mm256_mul_ps(fscal,dx32);
 502             ty               = _mm256_mul_ps(fscal,dy32);
 503             tz               = _mm256_mul_ps(fscal,dz32);
 504
 505             /* Update vectorial force */
 506             fix3             = _mm256_add_ps(fix3,tx);
 507             fiy3             = _mm256_add_ps(fiy3,ty);
 508             fiz3             = _mm256_add_ps(fiz3,tz);
 509
 510             fjx2             = _mm256_add_ps(fjx2,tx);
 511             fjy2             = _mm256_add_ps(fjy2,ty);
 512             fjz2             = _mm256_add_ps(fjz2,tz);
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* REACTION-FIELD ELECTROSTATICS */
 519             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 520             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _mm256_add_ps(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm256_mul_ps(fscal,dx33);
 529             ty               = _mm256_mul_ps(fscal,dy33);
 530             tz               = _mm256_mul_ps(fscal,dz33);
 531
 532             /* Update vectorial force */
 533             fix3             = _mm256_add_ps(fix3,tx);
 534             fiy3             = _mm256_add_ps(fiy3,ty);
 535             fiz3             = _mm256_add_ps(fiz3,tz);
 536
 537             fjx3             = _mm256_add_ps(fjx3,tx);
 538             fjy3             = _mm256_add_ps(fjy3,ty);
 539             fjz3             = _mm256_add_ps(fjz3,tz);
 540
 541             fjptrA             = f+j_coord_offsetA;
 542             fjptrB             = f+j_coord_offsetB;
 543             fjptrC             = f+j_coord_offsetC;
 544             fjptrD             = f+j_coord_offsetD;
 545             fjptrE             = f+j_coord_offsetE;
 546             fjptrF             = f+j_coord_offsetF;
 547             fjptrG             = f+j_coord_offsetG;
 548             fjptrH             = f+j_coord_offsetH;
 549
 550             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 551                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 552                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 553
 554             /* Inner loop uses 288 flops */
 555         }
 556
 557         if(jidx<j_index_end)
 558         {
 559
 560             /* Get j neighbor index, and coordinate index */
 561             jnrlistA         = jjnr[jidx];
 562             jnrlistB         = jjnr[jidx+1];
 563             jnrlistC         = jjnr[jidx+2];
 564             jnrlistD         = jjnr[jidx+3];
 565             jnrlistE         = jjnr[jidx+4];
 566             jnrlistF         = jjnr[jidx+5];
 567             jnrlistG         = jjnr[jidx+6];
 568             jnrlistH         = jjnr[jidx+7];
 569             /* Sign of each element will be negative for non-real atoms.
 570              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 571              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 572              */
 573             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 574                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 575
 576             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 577             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 578             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 579             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 580             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 581             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 582             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 583             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 584             j_coord_offsetA  = DIM*jnrA;
 585             j_coord_offsetB  = DIM*jnrB;
 586             j_coord_offsetC  = DIM*jnrC;
 587             j_coord_offsetD  = DIM*jnrD;
 588             j_coord_offsetE  = DIM*jnrE;
 589             j_coord_offsetF  = DIM*jnrF;
 590             j_coord_offsetG  = DIM*jnrG;
 591             j_coord_offsetH  = DIM*jnrH;
 592
 593             /* load j atom coordinates */
 594             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 595                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 596                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 597                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 598                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 599
 600             /* Calculate displacement vector */
 601             dx11             = _mm256_sub_ps(ix1,jx1);
 602             dy11             = _mm256_sub_ps(iy1,jy1);
 603             dz11             = _mm256_sub_ps(iz1,jz1);
 604             dx12             = _mm256_sub_ps(ix1,jx2);
 605             dy12             = _mm256_sub_ps(iy1,jy2);
 606             dz12             = _mm256_sub_ps(iz1,jz2);
 607             dx13             = _mm256_sub_ps(ix1,jx3);
 608             dy13             = _mm256_sub_ps(iy1,jy3);
 609             dz13             = _mm256_sub_ps(iz1,jz3);
 610             dx21             = _mm256_sub_ps(ix2,jx1);
 611             dy21             = _mm256_sub_ps(iy2,jy1);
 612             dz21             = _mm256_sub_ps(iz2,jz1);
 613             dx22             = _mm256_sub_ps(ix2,jx2);
 614             dy22             = _mm256_sub_ps(iy2,jy2);
 615             dz22             = _mm256_sub_ps(iz2,jz2);
 616             dx23             = _mm256_sub_ps(ix2,jx3);
 617             dy23             = _mm256_sub_ps(iy2,jy3);
 618             dz23             = _mm256_sub_ps(iz2,jz3);
 619             dx31             = _mm256_sub_ps(ix3,jx1);
 620             dy31             = _mm256_sub_ps(iy3,jy1);
 621             dz31             = _mm256_sub_ps(iz3,jz1);
 622             dx32             = _mm256_sub_ps(ix3,jx2);
 623             dy32             = _mm256_sub_ps(iy3,jy2);
 624             dz32             = _mm256_sub_ps(iz3,jz2);
 625             dx33             = _mm256_sub_ps(ix3,jx3);
 626             dy33             = _mm256_sub_ps(iy3,jy3);
 627             dz33             = _mm256_sub_ps(iz3,jz3);
 628
 629             /* Calculate squared distance and things based on it */
 630             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 631             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 632             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 633             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 634             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 635             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 636             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 637             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 638             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 639
 640             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 641             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 642             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 643             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 644             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 645             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 646             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 647             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 648             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 649
 650             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 651             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 652             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 653             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 654             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 655             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 656             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 657             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 658             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 659
 660             fjx1             = _mm256_setzero_ps();
 661             fjy1             = _mm256_setzero_ps();
 662             fjz1             = _mm256_setzero_ps();
 663             fjx2             = _mm256_setzero_ps();
 664             fjy2             = _mm256_setzero_ps();
 665             fjz2             = _mm256_setzero_ps();
 666             fjx3             = _mm256_setzero_ps();
 667             fjy3             = _mm256_setzero_ps();
 668             fjz3             = _mm256_setzero_ps();
 669
 670             /**************************
 671              * CALCULATE INTERACTIONS *
 672              **************************/
 673
 674             /* REACTION-FIELD ELECTROSTATICS */
 675             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 676             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _mm256_andnot_ps(dummy_mask,velec);
 680             velecsum         = _mm256_add_ps(velecsum,velec);
 681
 682             fscal            = felec;
 683
 684             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = _mm256_mul_ps(fscal,dx11);
 688             ty               = _mm256_mul_ps(fscal,dy11);
 689             tz               = _mm256_mul_ps(fscal,dz11);
 690
 691             /* Update vectorial force */
 692             fix1             = _mm256_add_ps(fix1,tx);
 693             fiy1             = _mm256_add_ps(fiy1,ty);
 694             fiz1             = _mm256_add_ps(fiz1,tz);
 695
 696             fjx1             = _mm256_add_ps(fjx1,tx);
 697             fjy1             = _mm256_add_ps(fjy1,ty);
 698             fjz1             = _mm256_add_ps(fjz1,tz);
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             /* REACTION-FIELD ELECTROSTATICS */
 705             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 706             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 707
 708             /* Update potential sum for this i atom from the interaction with this j atom. */
 709             velec            = _mm256_andnot_ps(dummy_mask,velec);
 710             velecsum         = _mm256_add_ps(velecsum,velec);
 711
 712             fscal            = felec;
 713
 714             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 715
 716             /* Calculate temporary vectorial force */
 717             tx               = _mm256_mul_ps(fscal,dx12);
 718             ty               = _mm256_mul_ps(fscal,dy12);
 719             tz               = _mm256_mul_ps(fscal,dz12);
 720
 721             /* Update vectorial force */
 722             fix1             = _mm256_add_ps(fix1,tx);
 723             fiy1             = _mm256_add_ps(fiy1,ty);
 724             fiz1             = _mm256_add_ps(fiz1,tz);
 725
 726             fjx2             = _mm256_add_ps(fjx2,tx);
 727             fjy2             = _mm256_add_ps(fjy2,ty);
 728             fjz2             = _mm256_add_ps(fjz2,tz);
 729
 730             /**************************
 731              * CALCULATE INTERACTIONS *
 732              **************************/
 733
 734             /* REACTION-FIELD ELECTROSTATICS */
 735             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 736             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 737
 738             /* Update potential sum for this i atom from the interaction with this j atom. */
 739             velec            = _mm256_andnot_ps(dummy_mask,velec);
 740             velecsum         = _mm256_add_ps(velecsum,velec);
 741
 742             fscal            = felec;
 743
 744             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 745
 746             /* Calculate temporary vectorial force */
 747             tx               = _mm256_mul_ps(fscal,dx13);
 748             ty               = _mm256_mul_ps(fscal,dy13);
 749             tz               = _mm256_mul_ps(fscal,dz13);
 750
 751             /* Update vectorial force */
 752             fix1             = _mm256_add_ps(fix1,tx);
 753             fiy1             = _mm256_add_ps(fiy1,ty);
 754             fiz1             = _mm256_add_ps(fiz1,tz);
 755
 756             fjx3             = _mm256_add_ps(fjx3,tx);
 757             fjy3             = _mm256_add_ps(fjy3,ty);
 758             fjz3             = _mm256_add_ps(fjz3,tz);
 759
 760             /**************************
 761              * CALCULATE INTERACTIONS *
 762              **************************/
 763
 764             /* REACTION-FIELD ELECTROSTATICS */
 765             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 766             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 767
 768             /* Update potential sum for this i atom from the interaction with this j atom. */
 769             velec            = _mm256_andnot_ps(dummy_mask,velec);
 770             velecsum         = _mm256_add_ps(velecsum,velec);
 771
 772             fscal            = felec;
 773
 774             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 775
 776             /* Calculate temporary vectorial force */
 777             tx               = _mm256_mul_ps(fscal,dx21);
 778             ty               = _mm256_mul_ps(fscal,dy21);
 779             tz               = _mm256_mul_ps(fscal,dz21);
 780
 781             /* Update vectorial force */
 782             fix2             = _mm256_add_ps(fix2,tx);
 783             fiy2             = _mm256_add_ps(fiy2,ty);
 784             fiz2             = _mm256_add_ps(fiz2,tz);
 785
 786             fjx1             = _mm256_add_ps(fjx1,tx);
 787             fjy1             = _mm256_add_ps(fjy1,ty);
 788             fjz1             = _mm256_add_ps(fjz1,tz);
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             /* REACTION-FIELD ELECTROSTATICS */
 795             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 796             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 797
 798             /* Update potential sum for this i atom from the interaction with this j atom. */
 799             velec            = _mm256_andnot_ps(dummy_mask,velec);
 800             velecsum         = _mm256_add_ps(velecsum,velec);
 801
 802             fscal            = felec;
 803
 804             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = _mm256_mul_ps(fscal,dx22);
 808             ty               = _mm256_mul_ps(fscal,dy22);
 809             tz               = _mm256_mul_ps(fscal,dz22);
 810
 811             /* Update vectorial force */
 812             fix2             = _mm256_add_ps(fix2,tx);
 813             fiy2             = _mm256_add_ps(fiy2,ty);
 814             fiz2             = _mm256_add_ps(fiz2,tz);
 815
 816             fjx2             = _mm256_add_ps(fjx2,tx);
 817             fjy2             = _mm256_add_ps(fjy2,ty);
 818             fjz2             = _mm256_add_ps(fjz2,tz);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             /* REACTION-FIELD ELECTROSTATICS */
 825             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 826             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 827
 828             /* Update potential sum for this i atom from the interaction with this j atom. */
 829             velec            = _mm256_andnot_ps(dummy_mask,velec);
 830             velecsum         = _mm256_add_ps(velecsum,velec);
 831
 832             fscal            = felec;
 833
 834             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm256_mul_ps(fscal,dx23);
 838             ty               = _mm256_mul_ps(fscal,dy23);
 839             tz               = _mm256_mul_ps(fscal,dz23);
 840
 841             /* Update vectorial force */
 842             fix2             = _mm256_add_ps(fix2,tx);
 843             fiy2             = _mm256_add_ps(fiy2,ty);
 844             fiz2             = _mm256_add_ps(fiz2,tz);
 845
 846             fjx3             = _mm256_add_ps(fjx3,tx);
 847             fjy3             = _mm256_add_ps(fjy3,ty);
 848             fjz3             = _mm256_add_ps(fjz3,tz);
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 856             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm256_andnot_ps(dummy_mask,velec);
 860             velecsum         = _mm256_add_ps(velecsum,velec);
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 865
 866             /* Calculate temporary vectorial force */
 867             tx               = _mm256_mul_ps(fscal,dx31);
 868             ty               = _mm256_mul_ps(fscal,dy31);
 869             tz               = _mm256_mul_ps(fscal,dz31);
 870
 871             /* Update vectorial force */
 872             fix3             = _mm256_add_ps(fix3,tx);
 873             fiy3             = _mm256_add_ps(fiy3,ty);
 874             fiz3             = _mm256_add_ps(fiz3,tz);
 875
 876             fjx1             = _mm256_add_ps(fjx1,tx);
 877             fjy1             = _mm256_add_ps(fjy1,ty);
 878             fjz1             = _mm256_add_ps(fjz1,tz);
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             /* REACTION-FIELD ELECTROSTATICS */
 885             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 886             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 887
 888             /* Update potential sum for this i atom from the interaction with this j atom. */
 889             velec            = _mm256_andnot_ps(dummy_mask,velec);
 890             velecsum         = _mm256_add_ps(velecsum,velec);
 891
 892             fscal            = felec;
 893
 894             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm256_mul_ps(fscal,dx32);
 898             ty               = _mm256_mul_ps(fscal,dy32);
 899             tz               = _mm256_mul_ps(fscal,dz32);
 900
 901             /* Update vectorial force */
 902             fix3             = _mm256_add_ps(fix3,tx);
 903             fiy3             = _mm256_add_ps(fiy3,ty);
 904             fiz3             = _mm256_add_ps(fiz3,tz);
 905
 906             fjx2             = _mm256_add_ps(fjx2,tx);
 907             fjy2             = _mm256_add_ps(fjy2,ty);
 908             fjz2             = _mm256_add_ps(fjz2,tz);
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 916             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 917
 918             /* Update potential sum for this i atom from the interaction with this j atom. */
 919             velec            = _mm256_andnot_ps(dummy_mask,velec);
 920             velecsum         = _mm256_add_ps(velecsum,velec);
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = _mm256_mul_ps(fscal,dx33);
 928             ty               = _mm256_mul_ps(fscal,dy33);
 929             tz               = _mm256_mul_ps(fscal,dz33);
 930
 931             /* Update vectorial force */
 932             fix3             = _mm256_add_ps(fix3,tx);
 933             fiy3             = _mm256_add_ps(fiy3,ty);
 934             fiz3             = _mm256_add_ps(fiz3,tz);
 935
 936             fjx3             = _mm256_add_ps(fjx3,tx);
 937             fjy3             = _mm256_add_ps(fjy3,ty);
 938             fjz3             = _mm256_add_ps(fjz3,tz);
 939
 940             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 941             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 942             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 943             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 944             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 945             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 946             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 947             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 948
 949             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 950                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 951                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 952
 953             /* Inner loop uses 288 flops */
 954         }
 955
 956         /* End of innermost loop */
 957
 958         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 959                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
 960
 961         ggid                        = gid[iidx];
 962         /* Update potential energies */
 963         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 964
 965         /* Increment number of inner iterations */
 966         inneriter                  += j_index_end - j_index_start;
 967
 968         /* Outer loop uses 19 flops */
 969     }
 970
 971     /* Increment number of outer iterations */
 972     outeriter        += nri;
 973
 974     /* Update outer/inner flops */
 975
 976     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288);
 977 }
 978 /*
 979  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_single
 980  * Electrostatics interaction: ReactionField
 981  * VdW interaction:            None
 982  * Geometry:                   Water4-Water4
 983  * Calculate force/pot:        Force
 984  */
 985 void
 986 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_single
 987                     (t_nblist                    * gmx_restrict       nlist,
 988                      rvec                        * gmx_restrict          xx,
 989                      rvec                        * gmx_restrict          ff,
 990                      t_forcerec                  * gmx_restrict          fr,
 991                      t_mdatoms                   * gmx_restrict     mdatoms,
 992                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 993                      t_nrnb                      * gmx_restrict        nrnb)
 994 {
 995     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 996      * just 0 for non-waters.
 997      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 998      * jnr indices corresponding to data put in the four positions in the SIMD register.
 999      */
1000     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1001     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1002     int              jnrA,jnrB,jnrC,jnrD;
1003     int              jnrE,jnrF,jnrG,jnrH;
1004     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1005     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1006     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1007     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1008     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1009     real             rcutoff_scalar;
1010     real             *shiftvec,*fshift,*x,*f;
1011     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1012     real             scratch[4*DIM];
1013     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1014     real *           vdwioffsetptr1;
1015     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1016     real *           vdwioffsetptr2;
1017     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1018     real *           vdwioffsetptr3;
1019     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1020     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1021     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1022     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1023     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1024     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1025     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1026     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1027     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1028     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1029     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1030     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1031     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1032     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1033     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1034     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1035     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1036     real             *charge;
1037     __m256           dummy_mask,cutoff_mask;
1038     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1039     __m256           one     = _mm256_set1_ps(1.0);
1040     __m256           two     = _mm256_set1_ps(2.0);
1041     x                = xx[0];
1042     f                = ff[0];
1043
1044     nri              = nlist->nri;
1045     iinr             = nlist->iinr;
1046     jindex           = nlist->jindex;
1047     jjnr             = nlist->jjnr;
1048     shiftidx         = nlist->shift;
1049     gid              = nlist->gid;
1050     shiftvec         = fr->shift_vec[0];
1051     fshift           = fr->fshift[0];
1052     facel            = _mm256_set1_ps(fr->epsfac);
1053     charge           = mdatoms->chargeA;
1054     krf              = _mm256_set1_ps(fr->ic->k_rf);
1055     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1056     crf              = _mm256_set1_ps(fr->ic->c_rf);
1057
1058     /* Setup water-specific parameters */
1059     inr              = nlist->iinr[0];
1060     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1061     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1062     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1063
1064     jq1              = _mm256_set1_ps(charge[inr+1]);
1065     jq2              = _mm256_set1_ps(charge[inr+2]);
1066     jq3              = _mm256_set1_ps(charge[inr+3]);
1067     qq11             = _mm256_mul_ps(iq1,jq1);
1068     qq12             = _mm256_mul_ps(iq1,jq2);
1069     qq13             = _mm256_mul_ps(iq1,jq3);
1070     qq21             = _mm256_mul_ps(iq2,jq1);
1071     qq22             = _mm256_mul_ps(iq2,jq2);
1072     qq23             = _mm256_mul_ps(iq2,jq3);
1073     qq31             = _mm256_mul_ps(iq3,jq1);
1074     qq32             = _mm256_mul_ps(iq3,jq2);
1075     qq33             = _mm256_mul_ps(iq3,jq3);
1076
1077     /* Avoid stupid compiler warnings */
1078     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1079     j_coord_offsetA = 0;
1080     j_coord_offsetB = 0;
1081     j_coord_offsetC = 0;
1082     j_coord_offsetD = 0;
1083     j_coord_offsetE = 0;
1084     j_coord_offsetF = 0;
1085     j_coord_offsetG = 0;
1086     j_coord_offsetH = 0;
1087
1088     outeriter        = 0;
1089     inneriter        = 0;
1090
1091     for(iidx=0;iidx<4*DIM;iidx++)
1092     {
1093         scratch[iidx] = 0.0;
1094     }
1095
1096     /* Start outer loop over neighborlists */
1097     for(iidx=0; iidx<nri; iidx++)
1098     {
1099         /* Load shift vector for this list */
1100         i_shift_offset   = DIM*shiftidx[iidx];
1101
1102         /* Load limits for loop over neighbors */
1103         j_index_start    = jindex[iidx];
1104         j_index_end      = jindex[iidx+1];
1105
1106         /* Get outer coordinate index */
1107         inr              = iinr[iidx];
1108         i_coord_offset   = DIM*inr;
1109
1110         /* Load i particle coords and add shift vector */
1111         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1112                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1113
1114         fix1             = _mm256_setzero_ps();
1115         fiy1             = _mm256_setzero_ps();
1116         fiz1             = _mm256_setzero_ps();
1117         fix2             = _mm256_setzero_ps();
1118         fiy2             = _mm256_setzero_ps();
1119         fiz2             = _mm256_setzero_ps();
1120         fix3             = _mm256_setzero_ps();
1121         fiy3             = _mm256_setzero_ps();
1122         fiz3             = _mm256_setzero_ps();
1123
1124         /* Start inner kernel loop */
1125         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1126         {
1127
1128             /* Get j neighbor index, and coordinate index */
1129             jnrA             = jjnr[jidx];
1130             jnrB             = jjnr[jidx+1];
1131             jnrC             = jjnr[jidx+2];
1132             jnrD             = jjnr[jidx+3];
1133             jnrE             = jjnr[jidx+4];
1134             jnrF             = jjnr[jidx+5];
1135             jnrG             = jjnr[jidx+6];
1136             jnrH             = jjnr[jidx+7];
1137             j_coord_offsetA  = DIM*jnrA;
1138             j_coord_offsetB  = DIM*jnrB;
1139             j_coord_offsetC  = DIM*jnrC;
1140             j_coord_offsetD  = DIM*jnrD;
1141             j_coord_offsetE  = DIM*jnrE;
1142             j_coord_offsetF  = DIM*jnrF;
1143             j_coord_offsetG  = DIM*jnrG;
1144             j_coord_offsetH  = DIM*jnrH;
1145
1146             /* load j atom coordinates */
1147             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1148                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1149                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1150                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1151                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1152
1153             /* Calculate displacement vector */
1154             dx11             = _mm256_sub_ps(ix1,jx1);
1155             dy11             = _mm256_sub_ps(iy1,jy1);
1156             dz11             = _mm256_sub_ps(iz1,jz1);
1157             dx12             = _mm256_sub_ps(ix1,jx2);
1158             dy12             = _mm256_sub_ps(iy1,jy2);
1159             dz12             = _mm256_sub_ps(iz1,jz2);
1160             dx13             = _mm256_sub_ps(ix1,jx3);
1161             dy13             = _mm256_sub_ps(iy1,jy3);
1162             dz13             = _mm256_sub_ps(iz1,jz3);
1163             dx21             = _mm256_sub_ps(ix2,jx1);
1164             dy21             = _mm256_sub_ps(iy2,jy1);
1165             dz21             = _mm256_sub_ps(iz2,jz1);
1166             dx22             = _mm256_sub_ps(ix2,jx2);
1167             dy22             = _mm256_sub_ps(iy2,jy2);
1168             dz22             = _mm256_sub_ps(iz2,jz2);
1169             dx23             = _mm256_sub_ps(ix2,jx3);
1170             dy23             = _mm256_sub_ps(iy2,jy3);
1171             dz23             = _mm256_sub_ps(iz2,jz3);
1172             dx31             = _mm256_sub_ps(ix3,jx1);
1173             dy31             = _mm256_sub_ps(iy3,jy1);
1174             dz31             = _mm256_sub_ps(iz3,jz1);
1175             dx32             = _mm256_sub_ps(ix3,jx2);
1176             dy32             = _mm256_sub_ps(iy3,jy2);
1177             dz32             = _mm256_sub_ps(iz3,jz2);
1178             dx33             = _mm256_sub_ps(ix3,jx3);
1179             dy33             = _mm256_sub_ps(iy3,jy3);
1180             dz33             = _mm256_sub_ps(iz3,jz3);
1181
1182             /* Calculate squared distance and things based on it */
1183             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1184             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1185             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1186             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1187             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1188             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1189             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1190             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1191             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1192
1193             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1194             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1195             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1196             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1197             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1198             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1199             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1200             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1201             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1202
1203             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1204             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1205             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1206             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1207             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1208             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1209             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1210             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1211             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1212
1213             fjx1             = _mm256_setzero_ps();
1214             fjy1             = _mm256_setzero_ps();
1215             fjz1             = _mm256_setzero_ps();
1216             fjx2             = _mm256_setzero_ps();
1217             fjy2             = _mm256_setzero_ps();
1218             fjz2             = _mm256_setzero_ps();
1219             fjx3             = _mm256_setzero_ps();
1220             fjy3             = _mm256_setzero_ps();
1221             fjz3             = _mm256_setzero_ps();
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             /* REACTION-FIELD ELECTROSTATICS */
1228             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1229
1230             fscal            = felec;
1231
1232             /* Calculate temporary vectorial force */
1233             tx               = _mm256_mul_ps(fscal,dx11);
1234             ty               = _mm256_mul_ps(fscal,dy11);
1235             tz               = _mm256_mul_ps(fscal,dz11);
1236
1237             /* Update vectorial force */
1238             fix1             = _mm256_add_ps(fix1,tx);
1239             fiy1             = _mm256_add_ps(fiy1,ty);
1240             fiz1             = _mm256_add_ps(fiz1,tz);
1241
1242             fjx1             = _mm256_add_ps(fjx1,tx);
1243             fjy1             = _mm256_add_ps(fjy1,ty);
1244             fjz1             = _mm256_add_ps(fjz1,tz);
1245
1246             /**************************
1247              * CALCULATE INTERACTIONS *
1248              **************************/
1249
1250             /* REACTION-FIELD ELECTROSTATICS */
1251             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1252
1253             fscal            = felec;
1254
1255             /* Calculate temporary vectorial force */
1256             tx               = _mm256_mul_ps(fscal,dx12);
1257             ty               = _mm256_mul_ps(fscal,dy12);
1258             tz               = _mm256_mul_ps(fscal,dz12);
1259
1260             /* Update vectorial force */
1261             fix1             = _mm256_add_ps(fix1,tx);
1262             fiy1             = _mm256_add_ps(fiy1,ty);
1263             fiz1             = _mm256_add_ps(fiz1,tz);
1264
1265             fjx2             = _mm256_add_ps(fjx2,tx);
1266             fjy2             = _mm256_add_ps(fjy2,ty);
1267             fjz2             = _mm256_add_ps(fjz2,tz);
1268
1269             /**************************
1270              * CALCULATE INTERACTIONS *
1271              **************************/
1272
1273             /* REACTION-FIELD ELECTROSTATICS */
1274             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1275
1276             fscal            = felec;
1277
1278             /* Calculate temporary vectorial force */
1279             tx               = _mm256_mul_ps(fscal,dx13);
1280             ty               = _mm256_mul_ps(fscal,dy13);
1281             tz               = _mm256_mul_ps(fscal,dz13);
1282
1283             /* Update vectorial force */
1284             fix1             = _mm256_add_ps(fix1,tx);
1285             fiy1             = _mm256_add_ps(fiy1,ty);
1286             fiz1             = _mm256_add_ps(fiz1,tz);
1287
1288             fjx3             = _mm256_add_ps(fjx3,tx);
1289             fjy3             = _mm256_add_ps(fjy3,ty);
1290             fjz3             = _mm256_add_ps(fjz3,tz);
1291
1292             /**************************
1293              * CALCULATE INTERACTIONS *
1294              **************************/
1295
1296             /* REACTION-FIELD ELECTROSTATICS */
1297             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1298
1299             fscal            = felec;
1300
1301             /* Calculate temporary vectorial force */
1302             tx               = _mm256_mul_ps(fscal,dx21);
1303             ty               = _mm256_mul_ps(fscal,dy21);
1304             tz               = _mm256_mul_ps(fscal,dz21);
1305
1306             /* Update vectorial force */
1307             fix2             = _mm256_add_ps(fix2,tx);
1308             fiy2             = _mm256_add_ps(fiy2,ty);
1309             fiz2             = _mm256_add_ps(fiz2,tz);
1310
1311             fjx1             = _mm256_add_ps(fjx1,tx);
1312             fjy1             = _mm256_add_ps(fjy1,ty);
1313             fjz1             = _mm256_add_ps(fjz1,tz);
1314
1315             /**************************
1316              * CALCULATE INTERACTIONS *
1317              **************************/
1318
1319             /* REACTION-FIELD ELECTROSTATICS */
1320             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1321
1322             fscal            = felec;
1323
1324             /* Calculate temporary vectorial force */
1325             tx               = _mm256_mul_ps(fscal,dx22);
1326             ty               = _mm256_mul_ps(fscal,dy22);
1327             tz               = _mm256_mul_ps(fscal,dz22);
1328
1329             /* Update vectorial force */
1330             fix2             = _mm256_add_ps(fix2,tx);
1331             fiy2             = _mm256_add_ps(fiy2,ty);
1332             fiz2             = _mm256_add_ps(fiz2,tz);
1333
1334             fjx2             = _mm256_add_ps(fjx2,tx);
1335             fjy2             = _mm256_add_ps(fjy2,ty);
1336             fjz2             = _mm256_add_ps(fjz2,tz);
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             /* REACTION-FIELD ELECTROSTATICS */
1343             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1344
1345             fscal            = felec;
1346
1347             /* Calculate temporary vectorial force */
1348             tx               = _mm256_mul_ps(fscal,dx23);
1349             ty               = _mm256_mul_ps(fscal,dy23);
1350             tz               = _mm256_mul_ps(fscal,dz23);
1351
1352             /* Update vectorial force */
1353             fix2             = _mm256_add_ps(fix2,tx);
1354             fiy2             = _mm256_add_ps(fiy2,ty);
1355             fiz2             = _mm256_add_ps(fiz2,tz);
1356
1357             fjx3             = _mm256_add_ps(fjx3,tx);
1358             fjy3             = _mm256_add_ps(fjy3,ty);
1359             fjz3             = _mm256_add_ps(fjz3,tz);
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* REACTION-FIELD ELECTROSTATICS */
1366             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1367
1368             fscal            = felec;
1369
1370             /* Calculate temporary vectorial force */
1371             tx               = _mm256_mul_ps(fscal,dx31);
1372             ty               = _mm256_mul_ps(fscal,dy31);
1373             tz               = _mm256_mul_ps(fscal,dz31);
1374
1375             /* Update vectorial force */
1376             fix3             = _mm256_add_ps(fix3,tx);
1377             fiy3             = _mm256_add_ps(fiy3,ty);
1378             fiz3             = _mm256_add_ps(fiz3,tz);
1379
1380             fjx1             = _mm256_add_ps(fjx1,tx);
1381             fjy1             = _mm256_add_ps(fjy1,ty);
1382             fjz1             = _mm256_add_ps(fjz1,tz);
1383
1384             /**************************
1385              * CALCULATE INTERACTIONS *
1386              **************************/
1387
1388             /* REACTION-FIELD ELECTROSTATICS */
1389             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1390
1391             fscal            = felec;
1392
1393             /* Calculate temporary vectorial force */
1394             tx               = _mm256_mul_ps(fscal,dx32);
1395             ty               = _mm256_mul_ps(fscal,dy32);
1396             tz               = _mm256_mul_ps(fscal,dz32);
1397
1398             /* Update vectorial force */
1399             fix3             = _mm256_add_ps(fix3,tx);
1400             fiy3             = _mm256_add_ps(fiy3,ty);
1401             fiz3             = _mm256_add_ps(fiz3,tz);
1402
1403             fjx2             = _mm256_add_ps(fjx2,tx);
1404             fjy2             = _mm256_add_ps(fjy2,ty);
1405             fjz2             = _mm256_add_ps(fjz2,tz);
1406
1407             /**************************
1408              * CALCULATE INTERACTIONS *
1409              **************************/
1410
1411             /* REACTION-FIELD ELECTROSTATICS */
1412             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1413
1414             fscal            = felec;
1415
1416             /* Calculate temporary vectorial force */
1417             tx               = _mm256_mul_ps(fscal,dx33);
1418             ty               = _mm256_mul_ps(fscal,dy33);
1419             tz               = _mm256_mul_ps(fscal,dz33);
1420
1421             /* Update vectorial force */
1422             fix3             = _mm256_add_ps(fix3,tx);
1423             fiy3             = _mm256_add_ps(fiy3,ty);
1424             fiz3             = _mm256_add_ps(fiz3,tz);
1425
1426             fjx3             = _mm256_add_ps(fjx3,tx);
1427             fjy3             = _mm256_add_ps(fjy3,ty);
1428             fjz3             = _mm256_add_ps(fjz3,tz);
1429
1430             fjptrA             = f+j_coord_offsetA;
1431             fjptrB             = f+j_coord_offsetB;
1432             fjptrC             = f+j_coord_offsetC;
1433             fjptrD             = f+j_coord_offsetD;
1434             fjptrE             = f+j_coord_offsetE;
1435             fjptrF             = f+j_coord_offsetF;
1436             fjptrG             = f+j_coord_offsetG;
1437             fjptrH             = f+j_coord_offsetH;
1438
1439             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1440                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1441                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1442
1443             /* Inner loop uses 243 flops */
1444         }
1445
1446         if(jidx<j_index_end)
1447         {
1448
1449             /* Get j neighbor index, and coordinate index */
1450             jnrlistA         = jjnr[jidx];
1451             jnrlistB         = jjnr[jidx+1];
1452             jnrlistC         = jjnr[jidx+2];
1453             jnrlistD         = jjnr[jidx+3];
1454             jnrlistE         = jjnr[jidx+4];
1455             jnrlistF         = jjnr[jidx+5];
1456             jnrlistG         = jjnr[jidx+6];
1457             jnrlistH         = jjnr[jidx+7];
1458             /* Sign of each element will be negative for non-real atoms.
1459              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1460              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1461              */
1462             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1463                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1464
1465             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1466             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1467             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1468             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1469             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1470             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1471             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1472             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1473             j_coord_offsetA  = DIM*jnrA;
1474             j_coord_offsetB  = DIM*jnrB;
1475             j_coord_offsetC  = DIM*jnrC;
1476             j_coord_offsetD  = DIM*jnrD;
1477             j_coord_offsetE  = DIM*jnrE;
1478             j_coord_offsetF  = DIM*jnrF;
1479             j_coord_offsetG  = DIM*jnrG;
1480             j_coord_offsetH  = DIM*jnrH;
1481
1482             /* load j atom coordinates */
1483             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1484                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1485                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1486                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1487                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1488
1489             /* Calculate displacement vector */
1490             dx11             = _mm256_sub_ps(ix1,jx1);
1491             dy11             = _mm256_sub_ps(iy1,jy1);
1492             dz11             = _mm256_sub_ps(iz1,jz1);
1493             dx12             = _mm256_sub_ps(ix1,jx2);
1494             dy12             = _mm256_sub_ps(iy1,jy2);
1495             dz12             = _mm256_sub_ps(iz1,jz2);
1496             dx13             = _mm256_sub_ps(ix1,jx3);
1497             dy13             = _mm256_sub_ps(iy1,jy3);
1498             dz13             = _mm256_sub_ps(iz1,jz3);
1499             dx21             = _mm256_sub_ps(ix2,jx1);
1500             dy21             = _mm256_sub_ps(iy2,jy1);
1501             dz21             = _mm256_sub_ps(iz2,jz1);
1502             dx22             = _mm256_sub_ps(ix2,jx2);
1503             dy22             = _mm256_sub_ps(iy2,jy2);
1504             dz22             = _mm256_sub_ps(iz2,jz2);
1505             dx23             = _mm256_sub_ps(ix2,jx3);
1506             dy23             = _mm256_sub_ps(iy2,jy3);
1507             dz23             = _mm256_sub_ps(iz2,jz3);
1508             dx31             = _mm256_sub_ps(ix3,jx1);
1509             dy31             = _mm256_sub_ps(iy3,jy1);
1510             dz31             = _mm256_sub_ps(iz3,jz1);
1511             dx32             = _mm256_sub_ps(ix3,jx2);
1512             dy32             = _mm256_sub_ps(iy3,jy2);
1513             dz32             = _mm256_sub_ps(iz3,jz2);
1514             dx33             = _mm256_sub_ps(ix3,jx3);
1515             dy33             = _mm256_sub_ps(iy3,jy3);
1516             dz33             = _mm256_sub_ps(iz3,jz3);
1517
1518             /* Calculate squared distance and things based on it */
1519             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1520             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1521             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1522             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1523             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1524             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1525             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1526             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1527             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1528
1529             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1530             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1531             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1532             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1533             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1534             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1535             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1536             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1537             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1538
1539             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1540             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1541             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1542             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1543             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1544             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1545             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1546             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1547             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1548
1549             fjx1             = _mm256_setzero_ps();
1550             fjy1             = _mm256_setzero_ps();
1551             fjz1             = _mm256_setzero_ps();
1552             fjx2             = _mm256_setzero_ps();
1553             fjy2             = _mm256_setzero_ps();
1554             fjz2             = _mm256_setzero_ps();
1555             fjx3             = _mm256_setzero_ps();
1556             fjy3             = _mm256_setzero_ps();
1557             fjz3             = _mm256_setzero_ps();
1558
1559             /**************************
1560              * CALCULATE INTERACTIONS *
1561              **************************/
1562
1563             /* REACTION-FIELD ELECTROSTATICS */
1564             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1565
1566             fscal            = felec;
1567
1568             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1569
1570             /* Calculate temporary vectorial force */
1571             tx               = _mm256_mul_ps(fscal,dx11);
1572             ty               = _mm256_mul_ps(fscal,dy11);
1573             tz               = _mm256_mul_ps(fscal,dz11);
1574
1575             /* Update vectorial force */
1576             fix1             = _mm256_add_ps(fix1,tx);
1577             fiy1             = _mm256_add_ps(fiy1,ty);
1578             fiz1             = _mm256_add_ps(fiz1,tz);
1579
1580             fjx1             = _mm256_add_ps(fjx1,tx);
1581             fjy1             = _mm256_add_ps(fjy1,ty);
1582             fjz1             = _mm256_add_ps(fjz1,tz);
1583
1584             /**************************
1585              * CALCULATE INTERACTIONS *
1586              **************************/
1587
1588             /* REACTION-FIELD ELECTROSTATICS */
1589             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1590
1591             fscal            = felec;
1592
1593             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1594
1595             /* Calculate temporary vectorial force */
1596             tx               = _mm256_mul_ps(fscal,dx12);
1597             ty               = _mm256_mul_ps(fscal,dy12);
1598             tz               = _mm256_mul_ps(fscal,dz12);
1599
1600             /* Update vectorial force */
1601             fix1             = _mm256_add_ps(fix1,tx);
1602             fiy1             = _mm256_add_ps(fiy1,ty);
1603             fiz1             = _mm256_add_ps(fiz1,tz);
1604
1605             fjx2             = _mm256_add_ps(fjx2,tx);
1606             fjy2             = _mm256_add_ps(fjy2,ty);
1607             fjz2             = _mm256_add_ps(fjz2,tz);
1608
1609             /**************************
1610              * CALCULATE INTERACTIONS *
1611              **************************/
1612
1613             /* REACTION-FIELD ELECTROSTATICS */
1614             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1615
1616             fscal            = felec;
1617
1618             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1619
1620             /* Calculate temporary vectorial force */
1621             tx               = _mm256_mul_ps(fscal,dx13);
1622             ty               = _mm256_mul_ps(fscal,dy13);
1623             tz               = _mm256_mul_ps(fscal,dz13);
1624
1625             /* Update vectorial force */
1626             fix1             = _mm256_add_ps(fix1,tx);
1627             fiy1             = _mm256_add_ps(fiy1,ty);
1628             fiz1             = _mm256_add_ps(fiz1,tz);
1629
1630             fjx3             = _mm256_add_ps(fjx3,tx);
1631             fjy3             = _mm256_add_ps(fjy3,ty);
1632             fjz3             = _mm256_add_ps(fjz3,tz);
1633
1634             /**************************
1635              * CALCULATE INTERACTIONS *
1636              **************************/
1637
1638             /* REACTION-FIELD ELECTROSTATICS */
1639             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1640
1641             fscal            = felec;
1642
1643             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1644
1645             /* Calculate temporary vectorial force */
1646             tx               = _mm256_mul_ps(fscal,dx21);
1647             ty               = _mm256_mul_ps(fscal,dy21);
1648             tz               = _mm256_mul_ps(fscal,dz21);
1649
1650             /* Update vectorial force */
1651             fix2             = _mm256_add_ps(fix2,tx);
1652             fiy2             = _mm256_add_ps(fiy2,ty);
1653             fiz2             = _mm256_add_ps(fiz2,tz);
1654
1655             fjx1             = _mm256_add_ps(fjx1,tx);
1656             fjy1             = _mm256_add_ps(fjy1,ty);
1657             fjz1             = _mm256_add_ps(fjz1,tz);
1658
1659             /**************************
1660              * CALCULATE INTERACTIONS *
1661              **************************/
1662
1663             /* REACTION-FIELD ELECTROSTATICS */
1664             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1665
1666             fscal            = felec;
1667
1668             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1669
1670             /* Calculate temporary vectorial force */
1671             tx               = _mm256_mul_ps(fscal,dx22);
1672             ty               = _mm256_mul_ps(fscal,dy22);
1673             tz               = _mm256_mul_ps(fscal,dz22);
1674
1675             /* Update vectorial force */
1676             fix2             = _mm256_add_ps(fix2,tx);
1677             fiy2             = _mm256_add_ps(fiy2,ty);
1678             fiz2             = _mm256_add_ps(fiz2,tz);
1679
1680             fjx2             = _mm256_add_ps(fjx2,tx);
1681             fjy2             = _mm256_add_ps(fjy2,ty);
1682             fjz2             = _mm256_add_ps(fjz2,tz);
1683
1684             /**************************
1685              * CALCULATE INTERACTIONS *
1686              **************************/
1687
1688             /* REACTION-FIELD ELECTROSTATICS */
1689             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1690
1691             fscal            = felec;
1692
1693             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1694
1695             /* Calculate temporary vectorial force */
1696             tx               = _mm256_mul_ps(fscal,dx23);
1697             ty               = _mm256_mul_ps(fscal,dy23);
1698             tz               = _mm256_mul_ps(fscal,dz23);
1699
1700             /* Update vectorial force */
1701             fix2             = _mm256_add_ps(fix2,tx);
1702             fiy2             = _mm256_add_ps(fiy2,ty);
1703             fiz2             = _mm256_add_ps(fiz2,tz);
1704
1705             fjx3             = _mm256_add_ps(fjx3,tx);
1706             fjy3             = _mm256_add_ps(fjy3,ty);
1707             fjz3             = _mm256_add_ps(fjz3,tz);
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             /* REACTION-FIELD ELECTROSTATICS */
1714             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1715
1716             fscal            = felec;
1717
1718             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1719
1720             /* Calculate temporary vectorial force */
1721             tx               = _mm256_mul_ps(fscal,dx31);
1722             ty               = _mm256_mul_ps(fscal,dy31);
1723             tz               = _mm256_mul_ps(fscal,dz31);
1724
1725             /* Update vectorial force */
1726             fix3             = _mm256_add_ps(fix3,tx);
1727             fiy3             = _mm256_add_ps(fiy3,ty);
1728             fiz3             = _mm256_add_ps(fiz3,tz);
1729
1730             fjx1             = _mm256_add_ps(fjx1,tx);
1731             fjy1             = _mm256_add_ps(fjy1,ty);
1732             fjz1             = _mm256_add_ps(fjz1,tz);
1733
1734             /**************************
1735              * CALCULATE INTERACTIONS *
1736              **************************/
1737
1738             /* REACTION-FIELD ELECTROSTATICS */
1739             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1740
1741             fscal            = felec;
1742
1743             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1744
1745             /* Calculate temporary vectorial force */
1746             tx               = _mm256_mul_ps(fscal,dx32);
1747             ty               = _mm256_mul_ps(fscal,dy32);
1748             tz               = _mm256_mul_ps(fscal,dz32);
1749
1750             /* Update vectorial force */
1751             fix3             = _mm256_add_ps(fix3,tx);
1752             fiy3             = _mm256_add_ps(fiy3,ty);
1753             fiz3             = _mm256_add_ps(fiz3,tz);
1754
1755             fjx2             = _mm256_add_ps(fjx2,tx);
1756             fjy2             = _mm256_add_ps(fjy2,ty);
1757             fjz2             = _mm256_add_ps(fjz2,tz);
1758
1759             /**************************
1760              * CALCULATE INTERACTIONS *
1761              **************************/
1762
1763             /* REACTION-FIELD ELECTROSTATICS */
1764             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1765
1766             fscal            = felec;
1767
1768             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1769
1770             /* Calculate temporary vectorial force */
1771             tx               = _mm256_mul_ps(fscal,dx33);
1772             ty               = _mm256_mul_ps(fscal,dy33);
1773             tz               = _mm256_mul_ps(fscal,dz33);
1774
1775             /* Update vectorial force */
1776             fix3             = _mm256_add_ps(fix3,tx);
1777             fiy3             = _mm256_add_ps(fiy3,ty);
1778             fiz3             = _mm256_add_ps(fiz3,tz);
1779
1780             fjx3             = _mm256_add_ps(fjx3,tx);
1781             fjy3             = _mm256_add_ps(fjy3,ty);
1782             fjz3             = _mm256_add_ps(fjz3,tz);
1783
1784             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1785             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1786             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1787             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1788             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1789             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1790             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1791             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1792
1793             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1794                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1795                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1796
1797             /* Inner loop uses 243 flops */
1798         }
1799
1800         /* End of innermost loop */
1801
1802         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1803                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
1804
1805         /* Increment number of inner iterations */
1806         inneriter                  += j_index_end - j_index_start;
1807
1808         /* Outer loop uses 18 flops */
1809     }
1810
1811     /* Increment number of outer iterations */
1812     outeriter        += nri;
1813
1814     /* Update outer/inner flops */
1815
1816     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);
1817 }