src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwLJ_GeomW4W4_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     real *           vdwioffsetptr3;
  77     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  79     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  81     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  83     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  85     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  88     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  89     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  90     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  91     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  92     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  93     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  94     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  95     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  96     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 103     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 104     __m256d          dummy_mask,cutoff_mask;
 105     __m128           tmpmask0,tmpmask1;
 106     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 107     __m256d          one     = _mm256_set1_pd(1.0);
 108     __m256d          two     = _mm256_set1_pd(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm256_set1_pd(fr->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm256_set1_pd(fr->ic->k_rf);
 123     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 124     crf              = _mm256_set1_pd(fr->ic->c_rf);
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 132     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 133     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 134     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = _mm256_set1_pd(charge[inr+1]);
 137     jq2              = _mm256_set1_pd(charge[inr+2]);
 138     jq3              = _mm256_set1_pd(charge[inr+3]);
 139     vdwjidx0A        = 2*vdwtype[inr+0];
 140     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 141     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 142     qq11             = _mm256_mul_pd(iq1,jq1);
 143     qq12             = _mm256_mul_pd(iq1,jq2);
 144     qq13             = _mm256_mul_pd(iq1,jq3);
 145     qq21             = _mm256_mul_pd(iq2,jq1);
 146     qq22             = _mm256_mul_pd(iq2,jq2);
 147     qq23             = _mm256_mul_pd(iq2,jq3);
 148     qq31             = _mm256_mul_pd(iq3,jq1);
 149     qq32             = _mm256_mul_pd(iq3,jq2);
 150     qq33             = _mm256_mul_pd(iq3,jq3);
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = jnrC = jnrD = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156     j_coord_offsetC = 0;
 157     j_coord_offsetD = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     for(iidx=0;iidx<4*DIM;iidx++)
 163     {
 164         scratch[iidx] = 0.0;
 165     }
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 184
 185         fix0             = _mm256_setzero_pd();
 186         fiy0             = _mm256_setzero_pd();
 187         fiz0             = _mm256_setzero_pd();
 188         fix1             = _mm256_setzero_pd();
 189         fiy1             = _mm256_setzero_pd();
 190         fiz1             = _mm256_setzero_pd();
 191         fix2             = _mm256_setzero_pd();
 192         fiy2             = _mm256_setzero_pd();
 193         fiz2             = _mm256_setzero_pd();
 194         fix3             = _mm256_setzero_pd();
 195         fiy3             = _mm256_setzero_pd();
 196         fiz3             = _mm256_setzero_pd();
 197
 198         /* Reset potential sums */
 199         velecsum         = _mm256_setzero_pd();
 200         vvdwsum          = _mm256_setzero_pd();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             jnrC             = jjnr[jidx+2];
 210             jnrD             = jjnr[jidx+3];
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213             j_coord_offsetC  = DIM*jnrC;
 214             j_coord_offsetD  = DIM*jnrD;
 215
 216             /* load j atom coordinates */
 217             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 218                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 219                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 220                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _mm256_sub_pd(ix0,jx0);
 224             dy00             = _mm256_sub_pd(iy0,jy0);
 225             dz00             = _mm256_sub_pd(iz0,jz0);
 226             dx11             = _mm256_sub_pd(ix1,jx1);
 227             dy11             = _mm256_sub_pd(iy1,jy1);
 228             dz11             = _mm256_sub_pd(iz1,jz1);
 229             dx12             = _mm256_sub_pd(ix1,jx2);
 230             dy12             = _mm256_sub_pd(iy1,jy2);
 231             dz12             = _mm256_sub_pd(iz1,jz2);
 232             dx13             = _mm256_sub_pd(ix1,jx3);
 233             dy13             = _mm256_sub_pd(iy1,jy3);
 234             dz13             = _mm256_sub_pd(iz1,jz3);
 235             dx21             = _mm256_sub_pd(ix2,jx1);
 236             dy21             = _mm256_sub_pd(iy2,jy1);
 237             dz21             = _mm256_sub_pd(iz2,jz1);
 238             dx22             = _mm256_sub_pd(ix2,jx2);
 239             dy22             = _mm256_sub_pd(iy2,jy2);
 240             dz22             = _mm256_sub_pd(iz2,jz2);
 241             dx23             = _mm256_sub_pd(ix2,jx3);
 242             dy23             = _mm256_sub_pd(iy2,jy3);
 243             dz23             = _mm256_sub_pd(iz2,jz3);
 244             dx31             = _mm256_sub_pd(ix3,jx1);
 245             dy31             = _mm256_sub_pd(iy3,jy1);
 246             dz31             = _mm256_sub_pd(iz3,jz1);
 247             dx32             = _mm256_sub_pd(ix3,jx2);
 248             dy32             = _mm256_sub_pd(iy3,jy2);
 249             dz32             = _mm256_sub_pd(iz3,jz2);
 250             dx33             = _mm256_sub_pd(ix3,jx3);
 251             dy33             = _mm256_sub_pd(iy3,jy3);
 252             dz33             = _mm256_sub_pd(iz3,jz3);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 256             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 257             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 258             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 259             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 260             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 261             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 262             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 263             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 264             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 265
 266             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 267             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 268             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 269             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 270             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 271             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 272             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 273             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 274             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 275
 276             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 277             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 278             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 279             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 280             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 281             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 282             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 283             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 284             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 285             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 286
 287             fjx0             = _mm256_setzero_pd();
 288             fjy0             = _mm256_setzero_pd();
 289             fjz0             = _mm256_setzero_pd();
 290             fjx1             = _mm256_setzero_pd();
 291             fjy1             = _mm256_setzero_pd();
 292             fjz1             = _mm256_setzero_pd();
 293             fjx2             = _mm256_setzero_pd();
 294             fjy2             = _mm256_setzero_pd();
 295             fjz2             = _mm256_setzero_pd();
 296             fjx3             = _mm256_setzero_pd();
 297             fjy3             = _mm256_setzero_pd();
 298             fjz3             = _mm256_setzero_pd();
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             /* LENNARD-JONES DISPERSION/REPULSION */
 305
 306             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 307             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 308             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 309             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 310             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 314
 315             fscal            = fvdw;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = _mm256_mul_pd(fscal,dx00);
 319             ty               = _mm256_mul_pd(fscal,dy00);
 320             tz               = _mm256_mul_pd(fscal,dz00);
 321
 322             /* Update vectorial force */
 323             fix0             = _mm256_add_pd(fix0,tx);
 324             fiy0             = _mm256_add_pd(fiy0,ty);
 325             fiz0             = _mm256_add_pd(fiz0,tz);
 326
 327             fjx0             = _mm256_add_pd(fjx0,tx);
 328             fjy0             = _mm256_add_pd(fjy0,ty);
 329             fjz0             = _mm256_add_pd(fjz0,tz);
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             /* REACTION-FIELD ELECTROSTATICS */
 336             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 337             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 338
 339             /* Update potential sum for this i atom from the interaction with this j atom. */
 340             velecsum         = _mm256_add_pd(velecsum,velec);
 341
 342             fscal            = felec;
 343
 344             /* Calculate temporary vectorial force */
 345             tx               = _mm256_mul_pd(fscal,dx11);
 346             ty               = _mm256_mul_pd(fscal,dy11);
 347             tz               = _mm256_mul_pd(fscal,dz11);
 348
 349             /* Update vectorial force */
 350             fix1             = _mm256_add_pd(fix1,tx);
 351             fiy1             = _mm256_add_pd(fiy1,ty);
 352             fiz1             = _mm256_add_pd(fiz1,tz);
 353
 354             fjx1             = _mm256_add_pd(fjx1,tx);
 355             fjy1             = _mm256_add_pd(fjy1,ty);
 356             fjz1             = _mm256_add_pd(fjz1,tz);
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             /* REACTION-FIELD ELECTROSTATICS */
 363             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 364             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 365
 366             /* Update potential sum for this i atom from the interaction with this j atom. */
 367             velecsum         = _mm256_add_pd(velecsum,velec);
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = _mm256_mul_pd(fscal,dx12);
 373             ty               = _mm256_mul_pd(fscal,dy12);
 374             tz               = _mm256_mul_pd(fscal,dz12);
 375
 376             /* Update vectorial force */
 377             fix1             = _mm256_add_pd(fix1,tx);
 378             fiy1             = _mm256_add_pd(fiy1,ty);
 379             fiz1             = _mm256_add_pd(fiz1,tz);
 380
 381             fjx2             = _mm256_add_pd(fjx2,tx);
 382             fjy2             = _mm256_add_pd(fjy2,ty);
 383             fjz2             = _mm256_add_pd(fjz2,tz);
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             /* REACTION-FIELD ELECTROSTATICS */
 390             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 391             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 392
 393             /* Update potential sum for this i atom from the interaction with this j atom. */
 394             velecsum         = _mm256_add_pd(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm256_mul_pd(fscal,dx13);
 400             ty               = _mm256_mul_pd(fscal,dy13);
 401             tz               = _mm256_mul_pd(fscal,dz13);
 402
 403             /* Update vectorial force */
 404             fix1             = _mm256_add_pd(fix1,tx);
 405             fiy1             = _mm256_add_pd(fiy1,ty);
 406             fiz1             = _mm256_add_pd(fiz1,tz);
 407
 408             fjx3             = _mm256_add_pd(fjx3,tx);
 409             fjy3             = _mm256_add_pd(fjy3,ty);
 410             fjz3             = _mm256_add_pd(fjz3,tz);
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 418             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velecsum         = _mm256_add_pd(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = _mm256_mul_pd(fscal,dx21);
 427             ty               = _mm256_mul_pd(fscal,dy21);
 428             tz               = _mm256_mul_pd(fscal,dz21);
 429
 430             /* Update vectorial force */
 431             fix2             = _mm256_add_pd(fix2,tx);
 432             fiy2             = _mm256_add_pd(fiy2,ty);
 433             fiz2             = _mm256_add_pd(fiz2,tz);
 434
 435             fjx1             = _mm256_add_pd(fjx1,tx);
 436             fjy1             = _mm256_add_pd(fjy1,ty);
 437             fjz1             = _mm256_add_pd(fjz1,tz);
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* REACTION-FIELD ELECTROSTATICS */
 444             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 445             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velecsum         = _mm256_add_pd(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452             /* Calculate temporary vectorial force */
 453             tx               = _mm256_mul_pd(fscal,dx22);
 454             ty               = _mm256_mul_pd(fscal,dy22);
 455             tz               = _mm256_mul_pd(fscal,dz22);
 456
 457             /* Update vectorial force */
 458             fix2             = _mm256_add_pd(fix2,tx);
 459             fiy2             = _mm256_add_pd(fiy2,ty);
 460             fiz2             = _mm256_add_pd(fiz2,tz);
 461
 462             fjx2             = _mm256_add_pd(fjx2,tx);
 463             fjy2             = _mm256_add_pd(fjy2,ty);
 464             fjz2             = _mm256_add_pd(fjz2,tz);
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             /* REACTION-FIELD ELECTROSTATICS */
 471             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
 472             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
 473
 474             /* Update potential sum for this i atom from the interaction with this j atom. */
 475             velecsum         = _mm256_add_pd(velecsum,velec);
 476
 477             fscal            = felec;
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = _mm256_mul_pd(fscal,dx23);
 481             ty               = _mm256_mul_pd(fscal,dy23);
 482             tz               = _mm256_mul_pd(fscal,dz23);
 483
 484             /* Update vectorial force */
 485             fix2             = _mm256_add_pd(fix2,tx);
 486             fiy2             = _mm256_add_pd(fiy2,ty);
 487             fiz2             = _mm256_add_pd(fiz2,tz);
 488
 489             fjx3             = _mm256_add_pd(fjx3,tx);
 490             fjy3             = _mm256_add_pd(fjy3,ty);
 491             fjz3             = _mm256_add_pd(fjz3,tz);
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
 499             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
 500
 501             /* Update potential sum for this i atom from the interaction with this j atom. */
 502             velecsum         = _mm256_add_pd(velecsum,velec);
 503
 504             fscal            = felec;
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = _mm256_mul_pd(fscal,dx31);
 508             ty               = _mm256_mul_pd(fscal,dy31);
 509             tz               = _mm256_mul_pd(fscal,dz31);
 510
 511             /* Update vectorial force */
 512             fix3             = _mm256_add_pd(fix3,tx);
 513             fiy3             = _mm256_add_pd(fiy3,ty);
 514             fiz3             = _mm256_add_pd(fiz3,tz);
 515
 516             fjx1             = _mm256_add_pd(fjx1,tx);
 517             fjy1             = _mm256_add_pd(fjy1,ty);
 518             fjz1             = _mm256_add_pd(fjz1,tz);
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             /* REACTION-FIELD ELECTROSTATICS */
 525             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
 526             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
 527
 528             /* Update potential sum for this i atom from the interaction with this j atom. */
 529             velecsum         = _mm256_add_pd(velecsum,velec);
 530
 531             fscal            = felec;
 532
 533             /* Calculate temporary vectorial force */
 534             tx               = _mm256_mul_pd(fscal,dx32);
 535             ty               = _mm256_mul_pd(fscal,dy32);
 536             tz               = _mm256_mul_pd(fscal,dz32);
 537
 538             /* Update vectorial force */
 539             fix3             = _mm256_add_pd(fix3,tx);
 540             fiy3             = _mm256_add_pd(fiy3,ty);
 541             fiz3             = _mm256_add_pd(fiz3,tz);
 542
 543             fjx2             = _mm256_add_pd(fjx2,tx);
 544             fjy2             = _mm256_add_pd(fjy2,ty);
 545             fjz2             = _mm256_add_pd(fjz2,tz);
 546
 547             /**************************
 548              * CALCULATE INTERACTIONS *
 549              **************************/
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
 553             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velecsum         = _mm256_add_pd(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560             /* Calculate temporary vectorial force */
 561             tx               = _mm256_mul_pd(fscal,dx33);
 562             ty               = _mm256_mul_pd(fscal,dy33);
 563             tz               = _mm256_mul_pd(fscal,dz33);
 564
 565             /* Update vectorial force */
 566             fix3             = _mm256_add_pd(fix3,tx);
 567             fiy3             = _mm256_add_pd(fiy3,ty);
 568             fiz3             = _mm256_add_pd(fiz3,tz);
 569
 570             fjx3             = _mm256_add_pd(fjx3,tx);
 571             fjy3             = _mm256_add_pd(fjy3,ty);
 572             fjz3             = _mm256_add_pd(fjz3,tz);
 573
 574             fjptrA             = f+j_coord_offsetA;
 575             fjptrB             = f+j_coord_offsetB;
 576             fjptrC             = f+j_coord_offsetC;
 577             fjptrD             = f+j_coord_offsetD;
 578
 579             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 580                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 581                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 582
 583             /* Inner loop uses 323 flops */
 584         }
 585
 586         if(jidx<j_index_end)
 587         {
 588
 589             /* Get j neighbor index, and coordinate index */
 590             jnrlistA         = jjnr[jidx];
 591             jnrlistB         = jjnr[jidx+1];
 592             jnrlistC         = jjnr[jidx+2];
 593             jnrlistD         = jjnr[jidx+3];
 594             /* Sign of each element will be negative for non-real atoms.
 595              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 596              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 597              */
 598             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 599
 600             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 601             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 602             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 603
 604             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 605             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 606             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 607             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 608             j_coord_offsetA  = DIM*jnrA;
 609             j_coord_offsetB  = DIM*jnrB;
 610             j_coord_offsetC  = DIM*jnrC;
 611             j_coord_offsetD  = DIM*jnrD;
 612
 613             /* load j atom coordinates */
 614             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 615                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 616                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 617                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 618
 619             /* Calculate displacement vector */
 620             dx00             = _mm256_sub_pd(ix0,jx0);
 621             dy00             = _mm256_sub_pd(iy0,jy0);
 622             dz00             = _mm256_sub_pd(iz0,jz0);
 623             dx11             = _mm256_sub_pd(ix1,jx1);
 624             dy11             = _mm256_sub_pd(iy1,jy1);
 625             dz11             = _mm256_sub_pd(iz1,jz1);
 626             dx12             = _mm256_sub_pd(ix1,jx2);
 627             dy12             = _mm256_sub_pd(iy1,jy2);
 628             dz12             = _mm256_sub_pd(iz1,jz2);
 629             dx13             = _mm256_sub_pd(ix1,jx3);
 630             dy13             = _mm256_sub_pd(iy1,jy3);
 631             dz13             = _mm256_sub_pd(iz1,jz3);
 632             dx21             = _mm256_sub_pd(ix2,jx1);
 633             dy21             = _mm256_sub_pd(iy2,jy1);
 634             dz21             = _mm256_sub_pd(iz2,jz1);
 635             dx22             = _mm256_sub_pd(ix2,jx2);
 636             dy22             = _mm256_sub_pd(iy2,jy2);
 637             dz22             = _mm256_sub_pd(iz2,jz2);
 638             dx23             = _mm256_sub_pd(ix2,jx3);
 639             dy23             = _mm256_sub_pd(iy2,jy3);
 640             dz23             = _mm256_sub_pd(iz2,jz3);
 641             dx31             = _mm256_sub_pd(ix3,jx1);
 642             dy31             = _mm256_sub_pd(iy3,jy1);
 643             dz31             = _mm256_sub_pd(iz3,jz1);
 644             dx32             = _mm256_sub_pd(ix3,jx2);
 645             dy32             = _mm256_sub_pd(iy3,jy2);
 646             dz32             = _mm256_sub_pd(iz3,jz2);
 647             dx33             = _mm256_sub_pd(ix3,jx3);
 648             dy33             = _mm256_sub_pd(iy3,jy3);
 649             dz33             = _mm256_sub_pd(iz3,jz3);
 650
 651             /* Calculate squared distance and things based on it */
 652             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 653             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 654             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 655             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 656             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 657             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 658             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 659             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 660             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 661             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 662
 663             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 664             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 665             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 666             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 667             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 668             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 669             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 670             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 671             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 672
 673             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 674             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 675             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 676             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 677             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 678             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 679             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 680             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 681             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 682             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 683
 684             fjx0             = _mm256_setzero_pd();
 685             fjy0             = _mm256_setzero_pd();
 686             fjz0             = _mm256_setzero_pd();
 687             fjx1             = _mm256_setzero_pd();
 688             fjy1             = _mm256_setzero_pd();
 689             fjz1             = _mm256_setzero_pd();
 690             fjx2             = _mm256_setzero_pd();
 691             fjy2             = _mm256_setzero_pd();
 692             fjz2             = _mm256_setzero_pd();
 693             fjx3             = _mm256_setzero_pd();
 694             fjy3             = _mm256_setzero_pd();
 695             fjz3             = _mm256_setzero_pd();
 696
 697             /**************************
 698              * CALCULATE INTERACTIONS *
 699              **************************/
 700
 701             /* LENNARD-JONES DISPERSION/REPULSION */
 702
 703             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 704             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 705             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 706             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 707             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 708
 709             /* Update potential sum for this i atom from the interaction with this j atom. */
 710             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 711             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 712
 713             fscal            = fvdw;
 714
 715             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 716
 717             /* Calculate temporary vectorial force */
 718             tx               = _mm256_mul_pd(fscal,dx00);
 719             ty               = _mm256_mul_pd(fscal,dy00);
 720             tz               = _mm256_mul_pd(fscal,dz00);
 721
 722             /* Update vectorial force */
 723             fix0             = _mm256_add_pd(fix0,tx);
 724             fiy0             = _mm256_add_pd(fiy0,ty);
 725             fiz0             = _mm256_add_pd(fiz0,tz);
 726
 727             fjx0             = _mm256_add_pd(fjx0,tx);
 728             fjy0             = _mm256_add_pd(fjy0,ty);
 729             fjz0             = _mm256_add_pd(fjz0,tz);
 730
 731             /**************************
 732              * CALCULATE INTERACTIONS *
 733              **************************/
 734
 735             /* REACTION-FIELD ELECTROSTATICS */
 736             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 737             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 738
 739             /* Update potential sum for this i atom from the interaction with this j atom. */
 740             velec            = _mm256_andnot_pd(dummy_mask,velec);
 741             velecsum         = _mm256_add_pd(velecsum,velec);
 742
 743             fscal            = felec;
 744
 745             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 746
 747             /* Calculate temporary vectorial force */
 748             tx               = _mm256_mul_pd(fscal,dx11);
 749             ty               = _mm256_mul_pd(fscal,dy11);
 750             tz               = _mm256_mul_pd(fscal,dz11);
 751
 752             /* Update vectorial force */
 753             fix1             = _mm256_add_pd(fix1,tx);
 754             fiy1             = _mm256_add_pd(fiy1,ty);
 755             fiz1             = _mm256_add_pd(fiz1,tz);
 756
 757             fjx1             = _mm256_add_pd(fjx1,tx);
 758             fjy1             = _mm256_add_pd(fjy1,ty);
 759             fjz1             = _mm256_add_pd(fjz1,tz);
 760
 761             /**************************
 762              * CALCULATE INTERACTIONS *
 763              **************************/
 764
 765             /* REACTION-FIELD ELECTROSTATICS */
 766             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 767             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 768
 769             /* Update potential sum for this i atom from the interaction with this j atom. */
 770             velec            = _mm256_andnot_pd(dummy_mask,velec);
 771             velecsum         = _mm256_add_pd(velecsum,velec);
 772
 773             fscal            = felec;
 774
 775             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm256_mul_pd(fscal,dx12);
 779             ty               = _mm256_mul_pd(fscal,dy12);
 780             tz               = _mm256_mul_pd(fscal,dz12);
 781
 782             /* Update vectorial force */
 783             fix1             = _mm256_add_pd(fix1,tx);
 784             fiy1             = _mm256_add_pd(fiy1,ty);
 785             fiz1             = _mm256_add_pd(fiz1,tz);
 786
 787             fjx2             = _mm256_add_pd(fjx2,tx);
 788             fjy2             = _mm256_add_pd(fjy2,ty);
 789             fjz2             = _mm256_add_pd(fjz2,tz);
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* REACTION-FIELD ELECTROSTATICS */
 796             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 797             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm256_andnot_pd(dummy_mask,velec);
 801             velecsum         = _mm256_add_pd(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 806
 807             /* Calculate temporary vectorial force */
 808             tx               = _mm256_mul_pd(fscal,dx13);
 809             ty               = _mm256_mul_pd(fscal,dy13);
 810             tz               = _mm256_mul_pd(fscal,dz13);
 811
 812             /* Update vectorial force */
 813             fix1             = _mm256_add_pd(fix1,tx);
 814             fiy1             = _mm256_add_pd(fiy1,ty);
 815             fiz1             = _mm256_add_pd(fiz1,tz);
 816
 817             fjx3             = _mm256_add_pd(fjx3,tx);
 818             fjy3             = _mm256_add_pd(fjy3,ty);
 819             fjz3             = _mm256_add_pd(fjz3,tz);
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             /* REACTION-FIELD ELECTROSTATICS */
 826             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 827             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 828
 829             /* Update potential sum for this i atom from the interaction with this j atom. */
 830             velec            = _mm256_andnot_pd(dummy_mask,velec);
 831             velecsum         = _mm256_add_pd(velecsum,velec);
 832
 833             fscal            = felec;
 834
 835             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = _mm256_mul_pd(fscal,dx21);
 839             ty               = _mm256_mul_pd(fscal,dy21);
 840             tz               = _mm256_mul_pd(fscal,dz21);
 841
 842             /* Update vectorial force */
 843             fix2             = _mm256_add_pd(fix2,tx);
 844             fiy2             = _mm256_add_pd(fiy2,ty);
 845             fiz2             = _mm256_add_pd(fiz2,tz);
 846
 847             fjx1             = _mm256_add_pd(fjx1,tx);
 848             fjy1             = _mm256_add_pd(fjy1,ty);
 849             fjz1             = _mm256_add_pd(fjz1,tz);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             /* REACTION-FIELD ELECTROSTATICS */
 856             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 857             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm256_andnot_pd(dummy_mask,velec);
 861             velecsum         = _mm256_add_pd(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 866
 867             /* Calculate temporary vectorial force */
 868             tx               = _mm256_mul_pd(fscal,dx22);
 869             ty               = _mm256_mul_pd(fscal,dy22);
 870             tz               = _mm256_mul_pd(fscal,dz22);
 871
 872             /* Update vectorial force */
 873             fix2             = _mm256_add_pd(fix2,tx);
 874             fiy2             = _mm256_add_pd(fiy2,ty);
 875             fiz2             = _mm256_add_pd(fiz2,tz);
 876
 877             fjx2             = _mm256_add_pd(fjx2,tx);
 878             fjy2             = _mm256_add_pd(fjy2,ty);
 879             fjz2             = _mm256_add_pd(fjz2,tz);
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             /* REACTION-FIELD ELECTROSTATICS */
 886             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
 887             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
 888
 889             /* Update potential sum for this i atom from the interaction with this j atom. */
 890             velec            = _mm256_andnot_pd(dummy_mask,velec);
 891             velecsum         = _mm256_add_pd(velecsum,velec);
 892
 893             fscal            = felec;
 894
 895             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = _mm256_mul_pd(fscal,dx23);
 899             ty               = _mm256_mul_pd(fscal,dy23);
 900             tz               = _mm256_mul_pd(fscal,dz23);
 901
 902             /* Update vectorial force */
 903             fix2             = _mm256_add_pd(fix2,tx);
 904             fiy2             = _mm256_add_pd(fiy2,ty);
 905             fiz2             = _mm256_add_pd(fiz2,tz);
 906
 907             fjx3             = _mm256_add_pd(fjx3,tx);
 908             fjy3             = _mm256_add_pd(fjy3,ty);
 909             fjz3             = _mm256_add_pd(fjz3,tz);
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
 917             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
 918
 919             /* Update potential sum for this i atom from the interaction with this j atom. */
 920             velec            = _mm256_andnot_pd(dummy_mask,velec);
 921             velecsum         = _mm256_add_pd(velecsum,velec);
 922
 923             fscal            = felec;
 924
 925             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 926
 927             /* Calculate temporary vectorial force */
 928             tx               = _mm256_mul_pd(fscal,dx31);
 929             ty               = _mm256_mul_pd(fscal,dy31);
 930             tz               = _mm256_mul_pd(fscal,dz31);
 931
 932             /* Update vectorial force */
 933             fix3             = _mm256_add_pd(fix3,tx);
 934             fiy3             = _mm256_add_pd(fiy3,ty);
 935             fiz3             = _mm256_add_pd(fiz3,tz);
 936
 937             fjx1             = _mm256_add_pd(fjx1,tx);
 938             fjy1             = _mm256_add_pd(fjy1,ty);
 939             fjz1             = _mm256_add_pd(fjz1,tz);
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             /* REACTION-FIELD ELECTROSTATICS */
 946             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
 947             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
 948
 949             /* Update potential sum for this i atom from the interaction with this j atom. */
 950             velec            = _mm256_andnot_pd(dummy_mask,velec);
 951             velecsum         = _mm256_add_pd(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 956
 957             /* Calculate temporary vectorial force */
 958             tx               = _mm256_mul_pd(fscal,dx32);
 959             ty               = _mm256_mul_pd(fscal,dy32);
 960             tz               = _mm256_mul_pd(fscal,dz32);
 961
 962             /* Update vectorial force */
 963             fix3             = _mm256_add_pd(fix3,tx);
 964             fiy3             = _mm256_add_pd(fiy3,ty);
 965             fiz3             = _mm256_add_pd(fiz3,tz);
 966
 967             fjx2             = _mm256_add_pd(fjx2,tx);
 968             fjy2             = _mm256_add_pd(fjy2,ty);
 969             fjz2             = _mm256_add_pd(fjz2,tz);
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             /* REACTION-FIELD ELECTROSTATICS */
 976             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
 977             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm256_andnot_pd(dummy_mask,velec);
 981             velecsum         = _mm256_add_pd(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm256_mul_pd(fscal,dx33);
 989             ty               = _mm256_mul_pd(fscal,dy33);
 990             tz               = _mm256_mul_pd(fscal,dz33);
 991
 992             /* Update vectorial force */
 993             fix3             = _mm256_add_pd(fix3,tx);
 994             fiy3             = _mm256_add_pd(fiy3,ty);
 995             fiz3             = _mm256_add_pd(fiz3,tz);
 996
 997             fjx3             = _mm256_add_pd(fjx3,tx);
 998             fjy3             = _mm256_add_pd(fjy3,ty);
 999             fjz3             = _mm256_add_pd(fjz3,tz);
1000
1001             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1002             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1003             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1004             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1005
1006             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1007                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1008                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1009
1010             /* Inner loop uses 323 flops */
1011         }
1012
1013         /* End of innermost loop */
1014
1015         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1016                                                  f+i_coord_offset,fshift+i_shift_offset);
1017
1018         ggid                        = gid[iidx];
1019         /* Update potential energies */
1020         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1021         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1022
1023         /* Increment number of inner iterations */
1024         inneriter                  += j_index_end - j_index_start;
1025
1026         /* Outer loop uses 26 flops */
1027     }
1028
1029     /* Increment number of outer iterations */
1030     outeriter        += nri;
1031
1032     /* Update outer/inner flops */
1033
1034     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1035 }
1036 /*
1037  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_double
1038  * Electrostatics interaction: ReactionField
1039  * VdW interaction:            LennardJones
1040  * Geometry:                   Water4-Water4
1041  * Calculate force/pot:        Force
1042  */
1043 void
1044 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_double
1045                     (t_nblist * gmx_restrict                nlist,
1046                      rvec * gmx_restrict                    xx,
1047                      rvec * gmx_restrict                    ff,
1048                      t_forcerec * gmx_restrict              fr,
1049                      t_mdatoms * gmx_restrict               mdatoms,
1050                      nb_kernel_data_t * gmx_restrict        kernel_data,
1051                      t_nrnb * gmx_restrict                  nrnb)
1052 {
1053     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1054      * just 0 for non-waters.
1055      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1056      * jnr indices corresponding to data put in the four positions in the SIMD register.
1057      */
1058     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1059     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1060     int              jnrA,jnrB,jnrC,jnrD;
1061     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1062     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1063     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1064     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1065     real             rcutoff_scalar;
1066     real             *shiftvec,*fshift,*x,*f;
1067     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1068     real             scratch[4*DIM];
1069     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1070     real *           vdwioffsetptr0;
1071     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1072     real *           vdwioffsetptr1;
1073     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1074     real *           vdwioffsetptr2;
1075     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1076     real *           vdwioffsetptr3;
1077     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1078     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1079     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1080     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1081     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1082     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1083     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1084     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1085     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1086     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1087     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1088     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1089     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1090     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1091     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1092     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1093     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1094     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1095     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1096     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1097     real             *charge;
1098     int              nvdwtype;
1099     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1100     int              *vdwtype;
1101     real             *vdwparam;
1102     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1103     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1104     __m256d          dummy_mask,cutoff_mask;
1105     __m128           tmpmask0,tmpmask1;
1106     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1107     __m256d          one     = _mm256_set1_pd(1.0);
1108     __m256d          two     = _mm256_set1_pd(2.0);
1109     x                = xx[0];
1110     f                = ff[0];
1111
1112     nri              = nlist->nri;
1113     iinr             = nlist->iinr;
1114     jindex           = nlist->jindex;
1115     jjnr             = nlist->jjnr;
1116     shiftidx         = nlist->shift;
1117     gid              = nlist->gid;
1118     shiftvec         = fr->shift_vec[0];
1119     fshift           = fr->fshift[0];
1120     facel            = _mm256_set1_pd(fr->epsfac);
1121     charge           = mdatoms->chargeA;
1122     krf              = _mm256_set1_pd(fr->ic->k_rf);
1123     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1124     crf              = _mm256_set1_pd(fr->ic->c_rf);
1125     nvdwtype         = fr->ntype;
1126     vdwparam         = fr->nbfp;
1127     vdwtype          = mdatoms->typeA;
1128
1129     /* Setup water-specific parameters */
1130     inr              = nlist->iinr[0];
1131     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1132     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1133     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1134     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1135
1136     jq1              = _mm256_set1_pd(charge[inr+1]);
1137     jq2              = _mm256_set1_pd(charge[inr+2]);
1138     jq3              = _mm256_set1_pd(charge[inr+3]);
1139     vdwjidx0A        = 2*vdwtype[inr+0];
1140     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1141     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1142     qq11             = _mm256_mul_pd(iq1,jq1);
1143     qq12             = _mm256_mul_pd(iq1,jq2);
1144     qq13             = _mm256_mul_pd(iq1,jq3);
1145     qq21             = _mm256_mul_pd(iq2,jq1);
1146     qq22             = _mm256_mul_pd(iq2,jq2);
1147     qq23             = _mm256_mul_pd(iq2,jq3);
1148     qq31             = _mm256_mul_pd(iq3,jq1);
1149     qq32             = _mm256_mul_pd(iq3,jq2);
1150     qq33             = _mm256_mul_pd(iq3,jq3);
1151
1152     /* Avoid stupid compiler warnings */
1153     jnrA = jnrB = jnrC = jnrD = 0;
1154     j_coord_offsetA = 0;
1155     j_coord_offsetB = 0;
1156     j_coord_offsetC = 0;
1157     j_coord_offsetD = 0;
1158
1159     outeriter        = 0;
1160     inneriter        = 0;
1161
1162     for(iidx=0;iidx<4*DIM;iidx++)
1163     {
1164         scratch[iidx] = 0.0;
1165     }
1166
1167     /* Start outer loop over neighborlists */
1168     for(iidx=0; iidx<nri; iidx++)
1169     {
1170         /* Load shift vector for this list */
1171         i_shift_offset   = DIM*shiftidx[iidx];
1172
1173         /* Load limits for loop over neighbors */
1174         j_index_start    = jindex[iidx];
1175         j_index_end      = jindex[iidx+1];
1176
1177         /* Get outer coordinate index */
1178         inr              = iinr[iidx];
1179         i_coord_offset   = DIM*inr;
1180
1181         /* Load i particle coords and add shift vector */
1182         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1184
1185         fix0             = _mm256_setzero_pd();
1186         fiy0             = _mm256_setzero_pd();
1187         fiz0             = _mm256_setzero_pd();
1188         fix1             = _mm256_setzero_pd();
1189         fiy1             = _mm256_setzero_pd();
1190         fiz1             = _mm256_setzero_pd();
1191         fix2             = _mm256_setzero_pd();
1192         fiy2             = _mm256_setzero_pd();
1193         fiz2             = _mm256_setzero_pd();
1194         fix3             = _mm256_setzero_pd();
1195         fiy3             = _mm256_setzero_pd();
1196         fiz3             = _mm256_setzero_pd();
1197
1198         /* Start inner kernel loop */
1199         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1200         {
1201
1202             /* Get j neighbor index, and coordinate index */
1203             jnrA             = jjnr[jidx];
1204             jnrB             = jjnr[jidx+1];
1205             jnrC             = jjnr[jidx+2];
1206             jnrD             = jjnr[jidx+3];
1207             j_coord_offsetA  = DIM*jnrA;
1208             j_coord_offsetB  = DIM*jnrB;
1209             j_coord_offsetC  = DIM*jnrC;
1210             j_coord_offsetD  = DIM*jnrD;
1211
1212             /* load j atom coordinates */
1213             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1214                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1215                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1216                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1217
1218             /* Calculate displacement vector */
1219             dx00             = _mm256_sub_pd(ix0,jx0);
1220             dy00             = _mm256_sub_pd(iy0,jy0);
1221             dz00             = _mm256_sub_pd(iz0,jz0);
1222             dx11             = _mm256_sub_pd(ix1,jx1);
1223             dy11             = _mm256_sub_pd(iy1,jy1);
1224             dz11             = _mm256_sub_pd(iz1,jz1);
1225             dx12             = _mm256_sub_pd(ix1,jx2);
1226             dy12             = _mm256_sub_pd(iy1,jy2);
1227             dz12             = _mm256_sub_pd(iz1,jz2);
1228             dx13             = _mm256_sub_pd(ix1,jx3);
1229             dy13             = _mm256_sub_pd(iy1,jy3);
1230             dz13             = _mm256_sub_pd(iz1,jz3);
1231             dx21             = _mm256_sub_pd(ix2,jx1);
1232             dy21             = _mm256_sub_pd(iy2,jy1);
1233             dz21             = _mm256_sub_pd(iz2,jz1);
1234             dx22             = _mm256_sub_pd(ix2,jx2);
1235             dy22             = _mm256_sub_pd(iy2,jy2);
1236             dz22             = _mm256_sub_pd(iz2,jz2);
1237             dx23             = _mm256_sub_pd(ix2,jx3);
1238             dy23             = _mm256_sub_pd(iy2,jy3);
1239             dz23             = _mm256_sub_pd(iz2,jz3);
1240             dx31             = _mm256_sub_pd(ix3,jx1);
1241             dy31             = _mm256_sub_pd(iy3,jy1);
1242             dz31             = _mm256_sub_pd(iz3,jz1);
1243             dx32             = _mm256_sub_pd(ix3,jx2);
1244             dy32             = _mm256_sub_pd(iy3,jy2);
1245             dz32             = _mm256_sub_pd(iz3,jz2);
1246             dx33             = _mm256_sub_pd(ix3,jx3);
1247             dy33             = _mm256_sub_pd(iy3,jy3);
1248             dz33             = _mm256_sub_pd(iz3,jz3);
1249
1250             /* Calculate squared distance and things based on it */
1251             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1252             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1253             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1254             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1255             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1256             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1257             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1258             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1259             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1260             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1261
1262             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1263             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1264             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1265             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1266             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1267             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1268             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1269             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1270             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1271
1272             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1273             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1274             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1275             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1276             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1277             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1278             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1279             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1280             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1281             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1282
1283             fjx0             = _mm256_setzero_pd();
1284             fjy0             = _mm256_setzero_pd();
1285             fjz0             = _mm256_setzero_pd();
1286             fjx1             = _mm256_setzero_pd();
1287             fjy1             = _mm256_setzero_pd();
1288             fjz1             = _mm256_setzero_pd();
1289             fjx2             = _mm256_setzero_pd();
1290             fjy2             = _mm256_setzero_pd();
1291             fjz2             = _mm256_setzero_pd();
1292             fjx3             = _mm256_setzero_pd();
1293             fjy3             = _mm256_setzero_pd();
1294             fjz3             = _mm256_setzero_pd();
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             /* LENNARD-JONES DISPERSION/REPULSION */
1301
1302             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1303             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1304
1305             fscal            = fvdw;
1306
1307             /* Calculate temporary vectorial force */
1308             tx               = _mm256_mul_pd(fscal,dx00);
1309             ty               = _mm256_mul_pd(fscal,dy00);
1310             tz               = _mm256_mul_pd(fscal,dz00);
1311
1312             /* Update vectorial force */
1313             fix0             = _mm256_add_pd(fix0,tx);
1314             fiy0             = _mm256_add_pd(fiy0,ty);
1315             fiz0             = _mm256_add_pd(fiz0,tz);
1316
1317             fjx0             = _mm256_add_pd(fjx0,tx);
1318             fjy0             = _mm256_add_pd(fjy0,ty);
1319             fjz0             = _mm256_add_pd(fjz0,tz);
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             /* REACTION-FIELD ELECTROSTATICS */
1326             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1327
1328             fscal            = felec;
1329
1330             /* Calculate temporary vectorial force */
1331             tx               = _mm256_mul_pd(fscal,dx11);
1332             ty               = _mm256_mul_pd(fscal,dy11);
1333             tz               = _mm256_mul_pd(fscal,dz11);
1334
1335             /* Update vectorial force */
1336             fix1             = _mm256_add_pd(fix1,tx);
1337             fiy1             = _mm256_add_pd(fiy1,ty);
1338             fiz1             = _mm256_add_pd(fiz1,tz);
1339
1340             fjx1             = _mm256_add_pd(fjx1,tx);
1341             fjy1             = _mm256_add_pd(fjy1,ty);
1342             fjz1             = _mm256_add_pd(fjz1,tz);
1343
1344             /**************************
1345              * CALCULATE INTERACTIONS *
1346              **************************/
1347
1348             /* REACTION-FIELD ELECTROSTATICS */
1349             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1350
1351             fscal            = felec;
1352
1353             /* Calculate temporary vectorial force */
1354             tx               = _mm256_mul_pd(fscal,dx12);
1355             ty               = _mm256_mul_pd(fscal,dy12);
1356             tz               = _mm256_mul_pd(fscal,dz12);
1357
1358             /* Update vectorial force */
1359             fix1             = _mm256_add_pd(fix1,tx);
1360             fiy1             = _mm256_add_pd(fiy1,ty);
1361             fiz1             = _mm256_add_pd(fiz1,tz);
1362
1363             fjx2             = _mm256_add_pd(fjx2,tx);
1364             fjy2             = _mm256_add_pd(fjy2,ty);
1365             fjz2             = _mm256_add_pd(fjz2,tz);
1366
1367             /**************************
1368              * CALCULATE INTERACTIONS *
1369              **************************/
1370
1371             /* REACTION-FIELD ELECTROSTATICS */
1372             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1373
1374             fscal            = felec;
1375
1376             /* Calculate temporary vectorial force */
1377             tx               = _mm256_mul_pd(fscal,dx13);
1378             ty               = _mm256_mul_pd(fscal,dy13);
1379             tz               = _mm256_mul_pd(fscal,dz13);
1380
1381             /* Update vectorial force */
1382             fix1             = _mm256_add_pd(fix1,tx);
1383             fiy1             = _mm256_add_pd(fiy1,ty);
1384             fiz1             = _mm256_add_pd(fiz1,tz);
1385
1386             fjx3             = _mm256_add_pd(fjx3,tx);
1387             fjy3             = _mm256_add_pd(fjy3,ty);
1388             fjz3             = _mm256_add_pd(fjz3,tz);
1389
1390             /**************************
1391              * CALCULATE INTERACTIONS *
1392              **************************/
1393
1394             /* REACTION-FIELD ELECTROSTATICS */
1395             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1396
1397             fscal            = felec;
1398
1399             /* Calculate temporary vectorial force */
1400             tx               = _mm256_mul_pd(fscal,dx21);
1401             ty               = _mm256_mul_pd(fscal,dy21);
1402             tz               = _mm256_mul_pd(fscal,dz21);
1403
1404             /* Update vectorial force */
1405             fix2             = _mm256_add_pd(fix2,tx);
1406             fiy2             = _mm256_add_pd(fiy2,ty);
1407             fiz2             = _mm256_add_pd(fiz2,tz);
1408
1409             fjx1             = _mm256_add_pd(fjx1,tx);
1410             fjy1             = _mm256_add_pd(fjy1,ty);
1411             fjz1             = _mm256_add_pd(fjz1,tz);
1412
1413             /**************************
1414              * CALCULATE INTERACTIONS *
1415              **************************/
1416
1417             /* REACTION-FIELD ELECTROSTATICS */
1418             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1419
1420             fscal            = felec;
1421
1422             /* Calculate temporary vectorial force */
1423             tx               = _mm256_mul_pd(fscal,dx22);
1424             ty               = _mm256_mul_pd(fscal,dy22);
1425             tz               = _mm256_mul_pd(fscal,dz22);
1426
1427             /* Update vectorial force */
1428             fix2             = _mm256_add_pd(fix2,tx);
1429             fiy2             = _mm256_add_pd(fiy2,ty);
1430             fiz2             = _mm256_add_pd(fiz2,tz);
1431
1432             fjx2             = _mm256_add_pd(fjx2,tx);
1433             fjy2             = _mm256_add_pd(fjy2,ty);
1434             fjz2             = _mm256_add_pd(fjz2,tz);
1435
1436             /**************************
1437              * CALCULATE INTERACTIONS *
1438              **************************/
1439
1440             /* REACTION-FIELD ELECTROSTATICS */
1441             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1442
1443             fscal            = felec;
1444
1445             /* Calculate temporary vectorial force */
1446             tx               = _mm256_mul_pd(fscal,dx23);
1447             ty               = _mm256_mul_pd(fscal,dy23);
1448             tz               = _mm256_mul_pd(fscal,dz23);
1449
1450             /* Update vectorial force */
1451             fix2             = _mm256_add_pd(fix2,tx);
1452             fiy2             = _mm256_add_pd(fiy2,ty);
1453             fiz2             = _mm256_add_pd(fiz2,tz);
1454
1455             fjx3             = _mm256_add_pd(fjx3,tx);
1456             fjy3             = _mm256_add_pd(fjy3,ty);
1457             fjz3             = _mm256_add_pd(fjz3,tz);
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             /* REACTION-FIELD ELECTROSTATICS */
1464             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1465
1466             fscal            = felec;
1467
1468             /* Calculate temporary vectorial force */
1469             tx               = _mm256_mul_pd(fscal,dx31);
1470             ty               = _mm256_mul_pd(fscal,dy31);
1471             tz               = _mm256_mul_pd(fscal,dz31);
1472
1473             /* Update vectorial force */
1474             fix3             = _mm256_add_pd(fix3,tx);
1475             fiy3             = _mm256_add_pd(fiy3,ty);
1476             fiz3             = _mm256_add_pd(fiz3,tz);
1477
1478             fjx1             = _mm256_add_pd(fjx1,tx);
1479             fjy1             = _mm256_add_pd(fjy1,ty);
1480             fjz1             = _mm256_add_pd(fjz1,tz);
1481
1482             /**************************
1483              * CALCULATE INTERACTIONS *
1484              **************************/
1485
1486             /* REACTION-FIELD ELECTROSTATICS */
1487             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1488
1489             fscal            = felec;
1490
1491             /* Calculate temporary vectorial force */
1492             tx               = _mm256_mul_pd(fscal,dx32);
1493             ty               = _mm256_mul_pd(fscal,dy32);
1494             tz               = _mm256_mul_pd(fscal,dz32);
1495
1496             /* Update vectorial force */
1497             fix3             = _mm256_add_pd(fix3,tx);
1498             fiy3             = _mm256_add_pd(fiy3,ty);
1499             fiz3             = _mm256_add_pd(fiz3,tz);
1500
1501             fjx2             = _mm256_add_pd(fjx2,tx);
1502             fjy2             = _mm256_add_pd(fjy2,ty);
1503             fjz2             = _mm256_add_pd(fjz2,tz);
1504
1505             /**************************
1506              * CALCULATE INTERACTIONS *
1507              **************************/
1508
1509             /* REACTION-FIELD ELECTROSTATICS */
1510             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1511
1512             fscal            = felec;
1513
1514             /* Calculate temporary vectorial force */
1515             tx               = _mm256_mul_pd(fscal,dx33);
1516             ty               = _mm256_mul_pd(fscal,dy33);
1517             tz               = _mm256_mul_pd(fscal,dz33);
1518
1519             /* Update vectorial force */
1520             fix3             = _mm256_add_pd(fix3,tx);
1521             fiy3             = _mm256_add_pd(fiy3,ty);
1522             fiz3             = _mm256_add_pd(fiz3,tz);
1523
1524             fjx3             = _mm256_add_pd(fjx3,tx);
1525             fjy3             = _mm256_add_pd(fjy3,ty);
1526             fjz3             = _mm256_add_pd(fjz3,tz);
1527
1528             fjptrA             = f+j_coord_offsetA;
1529             fjptrB             = f+j_coord_offsetB;
1530             fjptrC             = f+j_coord_offsetC;
1531             fjptrD             = f+j_coord_offsetD;
1532
1533             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1534                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1535                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1536
1537             /* Inner loop uses 273 flops */
1538         }
1539
1540         if(jidx<j_index_end)
1541         {
1542
1543             /* Get j neighbor index, and coordinate index */
1544             jnrlistA         = jjnr[jidx];
1545             jnrlistB         = jjnr[jidx+1];
1546             jnrlistC         = jjnr[jidx+2];
1547             jnrlistD         = jjnr[jidx+3];
1548             /* Sign of each element will be negative for non-real atoms.
1549              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1550              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1551              */
1552             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1553
1554             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1555             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1556             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1557
1558             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1559             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1560             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1561             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1562             j_coord_offsetA  = DIM*jnrA;
1563             j_coord_offsetB  = DIM*jnrB;
1564             j_coord_offsetC  = DIM*jnrC;
1565             j_coord_offsetD  = DIM*jnrD;
1566
1567             /* load j atom coordinates */
1568             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1569                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1570                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1571                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1572
1573             /* Calculate displacement vector */
1574             dx00             = _mm256_sub_pd(ix0,jx0);
1575             dy00             = _mm256_sub_pd(iy0,jy0);
1576             dz00             = _mm256_sub_pd(iz0,jz0);
1577             dx11             = _mm256_sub_pd(ix1,jx1);
1578             dy11             = _mm256_sub_pd(iy1,jy1);
1579             dz11             = _mm256_sub_pd(iz1,jz1);
1580             dx12             = _mm256_sub_pd(ix1,jx2);
1581             dy12             = _mm256_sub_pd(iy1,jy2);
1582             dz12             = _mm256_sub_pd(iz1,jz2);
1583             dx13             = _mm256_sub_pd(ix1,jx3);
1584             dy13             = _mm256_sub_pd(iy1,jy3);
1585             dz13             = _mm256_sub_pd(iz1,jz3);
1586             dx21             = _mm256_sub_pd(ix2,jx1);
1587             dy21             = _mm256_sub_pd(iy2,jy1);
1588             dz21             = _mm256_sub_pd(iz2,jz1);
1589             dx22             = _mm256_sub_pd(ix2,jx2);
1590             dy22             = _mm256_sub_pd(iy2,jy2);
1591             dz22             = _mm256_sub_pd(iz2,jz2);
1592             dx23             = _mm256_sub_pd(ix2,jx3);
1593             dy23             = _mm256_sub_pd(iy2,jy3);
1594             dz23             = _mm256_sub_pd(iz2,jz3);
1595             dx31             = _mm256_sub_pd(ix3,jx1);
1596             dy31             = _mm256_sub_pd(iy3,jy1);
1597             dz31             = _mm256_sub_pd(iz3,jz1);
1598             dx32             = _mm256_sub_pd(ix3,jx2);
1599             dy32             = _mm256_sub_pd(iy3,jy2);
1600             dz32             = _mm256_sub_pd(iz3,jz2);
1601             dx33             = _mm256_sub_pd(ix3,jx3);
1602             dy33             = _mm256_sub_pd(iy3,jy3);
1603             dz33             = _mm256_sub_pd(iz3,jz3);
1604
1605             /* Calculate squared distance and things based on it */
1606             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1607             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1608             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1609             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1610             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1611             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1612             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1613             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1614             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1615             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1616
1617             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1618             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1619             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1620             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1621             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1622             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1623             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1624             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1625             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1626
1627             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1628             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1629             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1630             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1631             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1632             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1633             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1634             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1635             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1636             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1637
1638             fjx0             = _mm256_setzero_pd();
1639             fjy0             = _mm256_setzero_pd();
1640             fjz0             = _mm256_setzero_pd();
1641             fjx1             = _mm256_setzero_pd();
1642             fjy1             = _mm256_setzero_pd();
1643             fjz1             = _mm256_setzero_pd();
1644             fjx2             = _mm256_setzero_pd();
1645             fjy2             = _mm256_setzero_pd();
1646             fjz2             = _mm256_setzero_pd();
1647             fjx3             = _mm256_setzero_pd();
1648             fjy3             = _mm256_setzero_pd();
1649             fjz3             = _mm256_setzero_pd();
1650
1651             /**************************
1652              * CALCULATE INTERACTIONS *
1653              **************************/
1654
1655             /* LENNARD-JONES DISPERSION/REPULSION */
1656
1657             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1658             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1659
1660             fscal            = fvdw;
1661
1662             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1663
1664             /* Calculate temporary vectorial force */
1665             tx               = _mm256_mul_pd(fscal,dx00);
1666             ty               = _mm256_mul_pd(fscal,dy00);
1667             tz               = _mm256_mul_pd(fscal,dz00);
1668
1669             /* Update vectorial force */
1670             fix0             = _mm256_add_pd(fix0,tx);
1671             fiy0             = _mm256_add_pd(fiy0,ty);
1672             fiz0             = _mm256_add_pd(fiz0,tz);
1673
1674             fjx0             = _mm256_add_pd(fjx0,tx);
1675             fjy0             = _mm256_add_pd(fjy0,ty);
1676             fjz0             = _mm256_add_pd(fjz0,tz);
1677
1678             /**************************
1679              * CALCULATE INTERACTIONS *
1680              **************************/
1681
1682             /* REACTION-FIELD ELECTROSTATICS */
1683             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1684
1685             fscal            = felec;
1686
1687             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1688
1689             /* Calculate temporary vectorial force */
1690             tx               = _mm256_mul_pd(fscal,dx11);
1691             ty               = _mm256_mul_pd(fscal,dy11);
1692             tz               = _mm256_mul_pd(fscal,dz11);
1693
1694             /* Update vectorial force */
1695             fix1             = _mm256_add_pd(fix1,tx);
1696             fiy1             = _mm256_add_pd(fiy1,ty);
1697             fiz1             = _mm256_add_pd(fiz1,tz);
1698
1699             fjx1             = _mm256_add_pd(fjx1,tx);
1700             fjy1             = _mm256_add_pd(fjy1,ty);
1701             fjz1             = _mm256_add_pd(fjz1,tz);
1702
1703             /**************************
1704              * CALCULATE INTERACTIONS *
1705              **************************/
1706
1707             /* REACTION-FIELD ELECTROSTATICS */
1708             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1709
1710             fscal            = felec;
1711
1712             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1713
1714             /* Calculate temporary vectorial force */
1715             tx               = _mm256_mul_pd(fscal,dx12);
1716             ty               = _mm256_mul_pd(fscal,dy12);
1717             tz               = _mm256_mul_pd(fscal,dz12);
1718
1719             /* Update vectorial force */
1720             fix1             = _mm256_add_pd(fix1,tx);
1721             fiy1             = _mm256_add_pd(fiy1,ty);
1722             fiz1             = _mm256_add_pd(fiz1,tz);
1723
1724             fjx2             = _mm256_add_pd(fjx2,tx);
1725             fjy2             = _mm256_add_pd(fjy2,ty);
1726             fjz2             = _mm256_add_pd(fjz2,tz);
1727
1728             /**************************
1729              * CALCULATE INTERACTIONS *
1730              **************************/
1731
1732             /* REACTION-FIELD ELECTROSTATICS */
1733             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1734
1735             fscal            = felec;
1736
1737             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1738
1739             /* Calculate temporary vectorial force */
1740             tx               = _mm256_mul_pd(fscal,dx13);
1741             ty               = _mm256_mul_pd(fscal,dy13);
1742             tz               = _mm256_mul_pd(fscal,dz13);
1743
1744             /* Update vectorial force */
1745             fix1             = _mm256_add_pd(fix1,tx);
1746             fiy1             = _mm256_add_pd(fiy1,ty);
1747             fiz1             = _mm256_add_pd(fiz1,tz);
1748
1749             fjx3             = _mm256_add_pd(fjx3,tx);
1750             fjy3             = _mm256_add_pd(fjy3,ty);
1751             fjz3             = _mm256_add_pd(fjz3,tz);
1752
1753             /**************************
1754              * CALCULATE INTERACTIONS *
1755              **************************/
1756
1757             /* REACTION-FIELD ELECTROSTATICS */
1758             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1759
1760             fscal            = felec;
1761
1762             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1763
1764             /* Calculate temporary vectorial force */
1765             tx               = _mm256_mul_pd(fscal,dx21);
1766             ty               = _mm256_mul_pd(fscal,dy21);
1767             tz               = _mm256_mul_pd(fscal,dz21);
1768
1769             /* Update vectorial force */
1770             fix2             = _mm256_add_pd(fix2,tx);
1771             fiy2             = _mm256_add_pd(fiy2,ty);
1772             fiz2             = _mm256_add_pd(fiz2,tz);
1773
1774             fjx1             = _mm256_add_pd(fjx1,tx);
1775             fjy1             = _mm256_add_pd(fjy1,ty);
1776             fjz1             = _mm256_add_pd(fjz1,tz);
1777
1778             /**************************
1779              * CALCULATE INTERACTIONS *
1780              **************************/
1781
1782             /* REACTION-FIELD ELECTROSTATICS */
1783             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1784
1785             fscal            = felec;
1786
1787             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1788
1789             /* Calculate temporary vectorial force */
1790             tx               = _mm256_mul_pd(fscal,dx22);
1791             ty               = _mm256_mul_pd(fscal,dy22);
1792             tz               = _mm256_mul_pd(fscal,dz22);
1793
1794             /* Update vectorial force */
1795             fix2             = _mm256_add_pd(fix2,tx);
1796             fiy2             = _mm256_add_pd(fiy2,ty);
1797             fiz2             = _mm256_add_pd(fiz2,tz);
1798
1799             fjx2             = _mm256_add_pd(fjx2,tx);
1800             fjy2             = _mm256_add_pd(fjy2,ty);
1801             fjz2             = _mm256_add_pd(fjz2,tz);
1802
1803             /**************************
1804              * CALCULATE INTERACTIONS *
1805              **************************/
1806
1807             /* REACTION-FIELD ELECTROSTATICS */
1808             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1809
1810             fscal            = felec;
1811
1812             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1813
1814             /* Calculate temporary vectorial force */
1815             tx               = _mm256_mul_pd(fscal,dx23);
1816             ty               = _mm256_mul_pd(fscal,dy23);
1817             tz               = _mm256_mul_pd(fscal,dz23);
1818
1819             /* Update vectorial force */
1820             fix2             = _mm256_add_pd(fix2,tx);
1821             fiy2             = _mm256_add_pd(fiy2,ty);
1822             fiz2             = _mm256_add_pd(fiz2,tz);
1823
1824             fjx3             = _mm256_add_pd(fjx3,tx);
1825             fjy3             = _mm256_add_pd(fjy3,ty);
1826             fjz3             = _mm256_add_pd(fjz3,tz);
1827
1828             /**************************
1829              * CALCULATE INTERACTIONS *
1830              **************************/
1831
1832             /* REACTION-FIELD ELECTROSTATICS */
1833             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1834
1835             fscal            = felec;
1836
1837             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1838
1839             /* Calculate temporary vectorial force */
1840             tx               = _mm256_mul_pd(fscal,dx31);
1841             ty               = _mm256_mul_pd(fscal,dy31);
1842             tz               = _mm256_mul_pd(fscal,dz31);
1843
1844             /* Update vectorial force */
1845             fix3             = _mm256_add_pd(fix3,tx);
1846             fiy3             = _mm256_add_pd(fiy3,ty);
1847             fiz3             = _mm256_add_pd(fiz3,tz);
1848
1849             fjx1             = _mm256_add_pd(fjx1,tx);
1850             fjy1             = _mm256_add_pd(fjy1,ty);
1851             fjz1             = _mm256_add_pd(fjz1,tz);
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             /* REACTION-FIELD ELECTROSTATICS */
1858             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1859
1860             fscal            = felec;
1861
1862             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1863
1864             /* Calculate temporary vectorial force */
1865             tx               = _mm256_mul_pd(fscal,dx32);
1866             ty               = _mm256_mul_pd(fscal,dy32);
1867             tz               = _mm256_mul_pd(fscal,dz32);
1868
1869             /* Update vectorial force */
1870             fix3             = _mm256_add_pd(fix3,tx);
1871             fiy3             = _mm256_add_pd(fiy3,ty);
1872             fiz3             = _mm256_add_pd(fiz3,tz);
1873
1874             fjx2             = _mm256_add_pd(fjx2,tx);
1875             fjy2             = _mm256_add_pd(fjy2,ty);
1876             fjz2             = _mm256_add_pd(fjz2,tz);
1877
1878             /**************************
1879              * CALCULATE INTERACTIONS *
1880              **************************/
1881
1882             /* REACTION-FIELD ELECTROSTATICS */
1883             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1884
1885             fscal            = felec;
1886
1887             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1888
1889             /* Calculate temporary vectorial force */
1890             tx               = _mm256_mul_pd(fscal,dx33);
1891             ty               = _mm256_mul_pd(fscal,dy33);
1892             tz               = _mm256_mul_pd(fscal,dz33);
1893
1894             /* Update vectorial force */
1895             fix3             = _mm256_add_pd(fix3,tx);
1896             fiy3             = _mm256_add_pd(fiy3,ty);
1897             fiz3             = _mm256_add_pd(fiz3,tz);
1898
1899             fjx3             = _mm256_add_pd(fjx3,tx);
1900             fjy3             = _mm256_add_pd(fjy3,ty);
1901             fjz3             = _mm256_add_pd(fjz3,tz);
1902
1903             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1904             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1905             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1906             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1907
1908             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1909                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1910                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1911
1912             /* Inner loop uses 273 flops */
1913         }
1914
1915         /* End of innermost loop */
1916
1917         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1918                                                  f+i_coord_offset,fshift+i_shift_offset);
1919
1920         /* Increment number of inner iterations */
1921         inneriter                  += j_index_end - j_index_start;
1922
1923         /* Outer loop uses 24 flops */
1924     }
1925
1926     /* Increment number of outer iterations */
1927     outeriter        += nri;
1928
1929     /* Update outer/inner flops */
1930
1931     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
1932 }