src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwLJ_GeomW3W3_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  79     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  81     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  83     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  86     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  87     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  88     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  89     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  90     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  92     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256           dummy_mask,cutoff_mask;
 102     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 103     __m256           one     = _mm256_set1_ps(1.0);
 104     __m256           two     = _mm256_set1_ps(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm256_set1_ps(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     krf              = _mm256_set1_ps(fr->ic->k_rf);
 119     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 120     crf              = _mm256_set1_ps(fr->ic->c_rf);
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 128     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 129     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 130     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 131
 132     jq0              = _mm256_set1_ps(charge[inr+0]);
 133     jq1              = _mm256_set1_ps(charge[inr+1]);
 134     jq2              = _mm256_set1_ps(charge[inr+2]);
 135     vdwjidx0A        = 2*vdwtype[inr+0];
 136     qq00             = _mm256_mul_ps(iq0,jq0);
 137     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 138     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 139     qq01             = _mm256_mul_ps(iq0,jq1);
 140     qq02             = _mm256_mul_ps(iq0,jq2);
 141     qq10             = _mm256_mul_ps(iq1,jq0);
 142     qq11             = _mm256_mul_ps(iq1,jq1);
 143     qq12             = _mm256_mul_ps(iq1,jq2);
 144     qq20             = _mm256_mul_ps(iq2,jq0);
 145     qq21             = _mm256_mul_ps(iq2,jq1);
 146     qq22             = _mm256_mul_ps(iq2,jq2);
 147
 148     /* Avoid stupid compiler warnings */
 149     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 150     j_coord_offsetA = 0;
 151     j_coord_offsetB = 0;
 152     j_coord_offsetC = 0;
 153     j_coord_offsetD = 0;
 154     j_coord_offsetE = 0;
 155     j_coord_offsetF = 0;
 156     j_coord_offsetG = 0;
 157     j_coord_offsetH = 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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm256_setzero_ps();
 186         fiy0             = _mm256_setzero_ps();
 187         fiz0             = _mm256_setzero_ps();
 188         fix1             = _mm256_setzero_ps();
 189         fiy1             = _mm256_setzero_ps();
 190         fiz1             = _mm256_setzero_ps();
 191         fix2             = _mm256_setzero_ps();
 192         fiy2             = _mm256_setzero_ps();
 193         fiz2             = _mm256_setzero_ps();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm256_setzero_ps();
 197         vvdwsum          = _mm256_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             jnrE             = jjnr[jidx+4];
 209             jnrF             = jjnr[jidx+5];
 210             jnrG             = jjnr[jidx+6];
 211             jnrH             = jjnr[jidx+7];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214             j_coord_offsetC  = DIM*jnrC;
 215             j_coord_offsetD  = DIM*jnrD;
 216             j_coord_offsetE  = DIM*jnrE;
 217             j_coord_offsetF  = DIM*jnrF;
 218             j_coord_offsetG  = DIM*jnrG;
 219             j_coord_offsetH  = DIM*jnrH;
 220
 221             /* load j atom coordinates */
 222             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 224                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 225                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 226                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 227
 228             /* Calculate displacement vector */
 229             dx00             = _mm256_sub_ps(ix0,jx0);
 230             dy00             = _mm256_sub_ps(iy0,jy0);
 231             dz00             = _mm256_sub_ps(iz0,jz0);
 232             dx01             = _mm256_sub_ps(ix0,jx1);
 233             dy01             = _mm256_sub_ps(iy0,jy1);
 234             dz01             = _mm256_sub_ps(iz0,jz1);
 235             dx02             = _mm256_sub_ps(ix0,jx2);
 236             dy02             = _mm256_sub_ps(iy0,jy2);
 237             dz02             = _mm256_sub_ps(iz0,jz2);
 238             dx10             = _mm256_sub_ps(ix1,jx0);
 239             dy10             = _mm256_sub_ps(iy1,jy0);
 240             dz10             = _mm256_sub_ps(iz1,jz0);
 241             dx11             = _mm256_sub_ps(ix1,jx1);
 242             dy11             = _mm256_sub_ps(iy1,jy1);
 243             dz11             = _mm256_sub_ps(iz1,jz1);
 244             dx12             = _mm256_sub_ps(ix1,jx2);
 245             dy12             = _mm256_sub_ps(iy1,jy2);
 246             dz12             = _mm256_sub_ps(iz1,jz2);
 247             dx20             = _mm256_sub_ps(ix2,jx0);
 248             dy20             = _mm256_sub_ps(iy2,jy0);
 249             dz20             = _mm256_sub_ps(iz2,jz0);
 250             dx21             = _mm256_sub_ps(ix2,jx1);
 251             dy21             = _mm256_sub_ps(iy2,jy1);
 252             dz21             = _mm256_sub_ps(iz2,jz1);
 253             dx22             = _mm256_sub_ps(ix2,jx2);
 254             dy22             = _mm256_sub_ps(iy2,jy2);
 255             dz22             = _mm256_sub_ps(iz2,jz2);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 259             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 260             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 261             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 262             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 263             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 264             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 265             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 266             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 267
 268             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 269             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 270             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 271             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 272             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 273             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 274             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 275             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 276             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 277
 278             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 279             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 280             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 281             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 282             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 283             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 284             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 285             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 286             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 287
 288             fjx0             = _mm256_setzero_ps();
 289             fjy0             = _mm256_setzero_ps();
 290             fjz0             = _mm256_setzero_ps();
 291             fjx1             = _mm256_setzero_ps();
 292             fjy1             = _mm256_setzero_ps();
 293             fjz1             = _mm256_setzero_ps();
 294             fjx2             = _mm256_setzero_ps();
 295             fjy2             = _mm256_setzero_ps();
 296             fjz2             = _mm256_setzero_ps();
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             /* REACTION-FIELD ELECTROSTATICS */
 303             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 304             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 305
 306             /* LENNARD-JONES DISPERSION/REPULSION */
 307
 308             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 309             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 310             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 311             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 312             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 313
 314             /* Update potential sum for this i atom from the interaction with this j atom. */
 315             velecsum         = _mm256_add_ps(velecsum,velec);
 316             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 317
 318             fscal            = _mm256_add_ps(felec,fvdw);
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm256_mul_ps(fscal,dx00);
 322             ty               = _mm256_mul_ps(fscal,dy00);
 323             tz               = _mm256_mul_ps(fscal,dz00);
 324
 325             /* Update vectorial force */
 326             fix0             = _mm256_add_ps(fix0,tx);
 327             fiy0             = _mm256_add_ps(fiy0,ty);
 328             fiz0             = _mm256_add_ps(fiz0,tz);
 329
 330             fjx0             = _mm256_add_ps(fjx0,tx);
 331             fjy0             = _mm256_add_ps(fjy0,ty);
 332             fjz0             = _mm256_add_ps(fjz0,tz);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             /* REACTION-FIELD ELECTROSTATICS */
 339             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 340             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velecsum         = _mm256_add_ps(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = _mm256_mul_ps(fscal,dx01);
 349             ty               = _mm256_mul_ps(fscal,dy01);
 350             tz               = _mm256_mul_ps(fscal,dz01);
 351
 352             /* Update vectorial force */
 353             fix0             = _mm256_add_ps(fix0,tx);
 354             fiy0             = _mm256_add_ps(fiy0,ty);
 355             fiz0             = _mm256_add_ps(fiz0,tz);
 356
 357             fjx1             = _mm256_add_ps(fjx1,tx);
 358             fjy1             = _mm256_add_ps(fjy1,ty);
 359             fjz1             = _mm256_add_ps(fjz1,tz);
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             /* REACTION-FIELD ELECTROSTATICS */
 366             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 367             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velecsum         = _mm256_add_ps(velecsum,velec);
 371
 372             fscal            = felec;
 373
 374             /* Calculate temporary vectorial force */
 375             tx               = _mm256_mul_ps(fscal,dx02);
 376             ty               = _mm256_mul_ps(fscal,dy02);
 377             tz               = _mm256_mul_ps(fscal,dz02);
 378
 379             /* Update vectorial force */
 380             fix0             = _mm256_add_ps(fix0,tx);
 381             fiy0             = _mm256_add_ps(fiy0,ty);
 382             fiz0             = _mm256_add_ps(fiz0,tz);
 383
 384             fjx2             = _mm256_add_ps(fjx2,tx);
 385             fjy2             = _mm256_add_ps(fjy2,ty);
 386             fjz2             = _mm256_add_ps(fjz2,tz);
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* REACTION-FIELD ELECTROSTATICS */
 393             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 394             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velecsum         = _mm256_add_ps(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = _mm256_mul_ps(fscal,dx10);
 403             ty               = _mm256_mul_ps(fscal,dy10);
 404             tz               = _mm256_mul_ps(fscal,dz10);
 405
 406             /* Update vectorial force */
 407             fix1             = _mm256_add_ps(fix1,tx);
 408             fiy1             = _mm256_add_ps(fiy1,ty);
 409             fiz1             = _mm256_add_ps(fiz1,tz);
 410
 411             fjx0             = _mm256_add_ps(fjx0,tx);
 412             fjy0             = _mm256_add_ps(fjy0,ty);
 413             fjz0             = _mm256_add_ps(fjz0,tz);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 421             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velecsum         = _mm256_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm256_mul_ps(fscal,dx11);
 430             ty               = _mm256_mul_ps(fscal,dy11);
 431             tz               = _mm256_mul_ps(fscal,dz11);
 432
 433             /* Update vectorial force */
 434             fix1             = _mm256_add_ps(fix1,tx);
 435             fiy1             = _mm256_add_ps(fiy1,ty);
 436             fiz1             = _mm256_add_ps(fiz1,tz);
 437
 438             fjx1             = _mm256_add_ps(fjx1,tx);
 439             fjy1             = _mm256_add_ps(fjy1,ty);
 440             fjz1             = _mm256_add_ps(fjz1,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 448             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velecsum         = _mm256_add_ps(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm256_mul_ps(fscal,dx12);
 457             ty               = _mm256_mul_ps(fscal,dy12);
 458             tz               = _mm256_mul_ps(fscal,dz12);
 459
 460             /* Update vectorial force */
 461             fix1             = _mm256_add_ps(fix1,tx);
 462             fiy1             = _mm256_add_ps(fiy1,ty);
 463             fiz1             = _mm256_add_ps(fiz1,tz);
 464
 465             fjx2             = _mm256_add_ps(fjx2,tx);
 466             fjy2             = _mm256_add_ps(fjy2,ty);
 467             fjz2             = _mm256_add_ps(fjz2,tz);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 475             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _mm256_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm256_mul_ps(fscal,dx20);
 484             ty               = _mm256_mul_ps(fscal,dy20);
 485             tz               = _mm256_mul_ps(fscal,dz20);
 486
 487             /* Update vectorial force */
 488             fix2             = _mm256_add_ps(fix2,tx);
 489             fiy2             = _mm256_add_ps(fiy2,ty);
 490             fiz2             = _mm256_add_ps(fiz2,tz);
 491
 492             fjx0             = _mm256_add_ps(fjx0,tx);
 493             fjy0             = _mm256_add_ps(fjy0,ty);
 494             fjz0             = _mm256_add_ps(fjz0,tz);
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 502             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velecsum         = _mm256_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm256_mul_ps(fscal,dx21);
 511             ty               = _mm256_mul_ps(fscal,dy21);
 512             tz               = _mm256_mul_ps(fscal,dz21);
 513
 514             /* Update vectorial force */
 515             fix2             = _mm256_add_ps(fix2,tx);
 516             fiy2             = _mm256_add_ps(fiy2,ty);
 517             fiz2             = _mm256_add_ps(fiz2,tz);
 518
 519             fjx1             = _mm256_add_ps(fjx1,tx);
 520             fjy1             = _mm256_add_ps(fjy1,ty);
 521             fjz1             = _mm256_add_ps(fjz1,tz);
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 529             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velecsum         = _mm256_add_ps(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = _mm256_mul_ps(fscal,dx22);
 538             ty               = _mm256_mul_ps(fscal,dy22);
 539             tz               = _mm256_mul_ps(fscal,dz22);
 540
 541             /* Update vectorial force */
 542             fix2             = _mm256_add_ps(fix2,tx);
 543             fiy2             = _mm256_add_ps(fiy2,ty);
 544             fiz2             = _mm256_add_ps(fiz2,tz);
 545
 546             fjx2             = _mm256_add_ps(fjx2,tx);
 547             fjy2             = _mm256_add_ps(fjy2,ty);
 548             fjz2             = _mm256_add_ps(fjz2,tz);
 549
 550             fjptrA             = f+j_coord_offsetA;
 551             fjptrB             = f+j_coord_offsetB;
 552             fjptrC             = f+j_coord_offsetC;
 553             fjptrD             = f+j_coord_offsetD;
 554             fjptrE             = f+j_coord_offsetE;
 555             fjptrF             = f+j_coord_offsetF;
 556             fjptrG             = f+j_coord_offsetG;
 557             fjptrH             = f+j_coord_offsetH;
 558
 559             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 560                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 561
 562             /* Inner loop uses 300 flops */
 563         }
 564
 565         if(jidx<j_index_end)
 566         {
 567
 568             /* Get j neighbor index, and coordinate index */
 569             jnrlistA         = jjnr[jidx];
 570             jnrlistB         = jjnr[jidx+1];
 571             jnrlistC         = jjnr[jidx+2];
 572             jnrlistD         = jjnr[jidx+3];
 573             jnrlistE         = jjnr[jidx+4];
 574             jnrlistF         = jjnr[jidx+5];
 575             jnrlistG         = jjnr[jidx+6];
 576             jnrlistH         = jjnr[jidx+7];
 577             /* Sign of each element will be negative for non-real atoms.
 578              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 579              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 580              */
 581             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 582                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 583
 584             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 585             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 586             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 587             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 588             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 589             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 590             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 591             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 592             j_coord_offsetA  = DIM*jnrA;
 593             j_coord_offsetB  = DIM*jnrB;
 594             j_coord_offsetC  = DIM*jnrC;
 595             j_coord_offsetD  = DIM*jnrD;
 596             j_coord_offsetE  = DIM*jnrE;
 597             j_coord_offsetF  = DIM*jnrF;
 598             j_coord_offsetG  = DIM*jnrG;
 599             j_coord_offsetH  = DIM*jnrH;
 600
 601             /* load j atom coordinates */
 602             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 603                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 604                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 605                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 606                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 607
 608             /* Calculate displacement vector */
 609             dx00             = _mm256_sub_ps(ix0,jx0);
 610             dy00             = _mm256_sub_ps(iy0,jy0);
 611             dz00             = _mm256_sub_ps(iz0,jz0);
 612             dx01             = _mm256_sub_ps(ix0,jx1);
 613             dy01             = _mm256_sub_ps(iy0,jy1);
 614             dz01             = _mm256_sub_ps(iz0,jz1);
 615             dx02             = _mm256_sub_ps(ix0,jx2);
 616             dy02             = _mm256_sub_ps(iy0,jy2);
 617             dz02             = _mm256_sub_ps(iz0,jz2);
 618             dx10             = _mm256_sub_ps(ix1,jx0);
 619             dy10             = _mm256_sub_ps(iy1,jy0);
 620             dz10             = _mm256_sub_ps(iz1,jz0);
 621             dx11             = _mm256_sub_ps(ix1,jx1);
 622             dy11             = _mm256_sub_ps(iy1,jy1);
 623             dz11             = _mm256_sub_ps(iz1,jz1);
 624             dx12             = _mm256_sub_ps(ix1,jx2);
 625             dy12             = _mm256_sub_ps(iy1,jy2);
 626             dz12             = _mm256_sub_ps(iz1,jz2);
 627             dx20             = _mm256_sub_ps(ix2,jx0);
 628             dy20             = _mm256_sub_ps(iy2,jy0);
 629             dz20             = _mm256_sub_ps(iz2,jz0);
 630             dx21             = _mm256_sub_ps(ix2,jx1);
 631             dy21             = _mm256_sub_ps(iy2,jy1);
 632             dz21             = _mm256_sub_ps(iz2,jz1);
 633             dx22             = _mm256_sub_ps(ix2,jx2);
 634             dy22             = _mm256_sub_ps(iy2,jy2);
 635             dz22             = _mm256_sub_ps(iz2,jz2);
 636
 637             /* Calculate squared distance and things based on it */
 638             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 639             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 640             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 641             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 642             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 643             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 644             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 645             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 646             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 647
 648             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 649             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 650             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 651             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 652             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 653             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 654             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 655             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 656             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 657
 658             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 659             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 660             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 661             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 662             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 663             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 664             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 665             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 666             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 667
 668             fjx0             = _mm256_setzero_ps();
 669             fjy0             = _mm256_setzero_ps();
 670             fjz0             = _mm256_setzero_ps();
 671             fjx1             = _mm256_setzero_ps();
 672             fjy1             = _mm256_setzero_ps();
 673             fjz1             = _mm256_setzero_ps();
 674             fjx2             = _mm256_setzero_ps();
 675             fjy2             = _mm256_setzero_ps();
 676             fjz2             = _mm256_setzero_ps();
 677
 678             /**************************
 679              * CALCULATE INTERACTIONS *
 680              **************************/
 681
 682             /* REACTION-FIELD ELECTROSTATICS */
 683             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 684             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 685
 686             /* LENNARD-JONES DISPERSION/REPULSION */
 687
 688             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 689             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 690             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 691             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 692             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 693
 694             /* Update potential sum for this i atom from the interaction with this j atom. */
 695             velec            = _mm256_andnot_ps(dummy_mask,velec);
 696             velecsum         = _mm256_add_ps(velecsum,velec);
 697             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 698             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 699
 700             fscal            = _mm256_add_ps(felec,fvdw);
 701
 702             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = _mm256_mul_ps(fscal,dx00);
 706             ty               = _mm256_mul_ps(fscal,dy00);
 707             tz               = _mm256_mul_ps(fscal,dz00);
 708
 709             /* Update vectorial force */
 710             fix0             = _mm256_add_ps(fix0,tx);
 711             fiy0             = _mm256_add_ps(fiy0,ty);
 712             fiz0             = _mm256_add_ps(fiz0,tz);
 713
 714             fjx0             = _mm256_add_ps(fjx0,tx);
 715             fjy0             = _mm256_add_ps(fjy0,ty);
 716             fjz0             = _mm256_add_ps(fjz0,tz);
 717
 718             /**************************
 719              * CALCULATE INTERACTIONS *
 720              **************************/
 721
 722             /* REACTION-FIELD ELECTROSTATICS */
 723             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 724             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 725
 726             /* Update potential sum for this i atom from the interaction with this j atom. */
 727             velec            = _mm256_andnot_ps(dummy_mask,velec);
 728             velecsum         = _mm256_add_ps(velecsum,velec);
 729
 730             fscal            = felec;
 731
 732             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 733
 734             /* Calculate temporary vectorial force */
 735             tx               = _mm256_mul_ps(fscal,dx01);
 736             ty               = _mm256_mul_ps(fscal,dy01);
 737             tz               = _mm256_mul_ps(fscal,dz01);
 738
 739             /* Update vectorial force */
 740             fix0             = _mm256_add_ps(fix0,tx);
 741             fiy0             = _mm256_add_ps(fiy0,ty);
 742             fiz0             = _mm256_add_ps(fiz0,tz);
 743
 744             fjx1             = _mm256_add_ps(fjx1,tx);
 745             fjy1             = _mm256_add_ps(fjy1,ty);
 746             fjz1             = _mm256_add_ps(fjz1,tz);
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             /* REACTION-FIELD ELECTROSTATICS */
 753             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 754             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 755
 756             /* Update potential sum for this i atom from the interaction with this j atom. */
 757             velec            = _mm256_andnot_ps(dummy_mask,velec);
 758             velecsum         = _mm256_add_ps(velecsum,velec);
 759
 760             fscal            = felec;
 761
 762             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 763
 764             /* Calculate temporary vectorial force */
 765             tx               = _mm256_mul_ps(fscal,dx02);
 766             ty               = _mm256_mul_ps(fscal,dy02);
 767             tz               = _mm256_mul_ps(fscal,dz02);
 768
 769             /* Update vectorial force */
 770             fix0             = _mm256_add_ps(fix0,tx);
 771             fiy0             = _mm256_add_ps(fiy0,ty);
 772             fiz0             = _mm256_add_ps(fiz0,tz);
 773
 774             fjx2             = _mm256_add_ps(fjx2,tx);
 775             fjy2             = _mm256_add_ps(fjy2,ty);
 776             fjz2             = _mm256_add_ps(fjz2,tz);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 784             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 785
 786             /* Update potential sum for this i atom from the interaction with this j atom. */
 787             velec            = _mm256_andnot_ps(dummy_mask,velec);
 788             velecsum         = _mm256_add_ps(velecsum,velec);
 789
 790             fscal            = felec;
 791
 792             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 793
 794             /* Calculate temporary vectorial force */
 795             tx               = _mm256_mul_ps(fscal,dx10);
 796             ty               = _mm256_mul_ps(fscal,dy10);
 797             tz               = _mm256_mul_ps(fscal,dz10);
 798
 799             /* Update vectorial force */
 800             fix1             = _mm256_add_ps(fix1,tx);
 801             fiy1             = _mm256_add_ps(fiy1,ty);
 802             fiz1             = _mm256_add_ps(fiz1,tz);
 803
 804             fjx0             = _mm256_add_ps(fjx0,tx);
 805             fjy0             = _mm256_add_ps(fjy0,ty);
 806             fjz0             = _mm256_add_ps(fjz0,tz);
 807
 808             /**************************
 809              * CALCULATE INTERACTIONS *
 810              **************************/
 811
 812             /* REACTION-FIELD ELECTROSTATICS */
 813             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 814             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 815
 816             /* Update potential sum for this i atom from the interaction with this j atom. */
 817             velec            = _mm256_andnot_ps(dummy_mask,velec);
 818             velecsum         = _mm256_add_ps(velecsum,velec);
 819
 820             fscal            = felec;
 821
 822             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = _mm256_mul_ps(fscal,dx11);
 826             ty               = _mm256_mul_ps(fscal,dy11);
 827             tz               = _mm256_mul_ps(fscal,dz11);
 828
 829             /* Update vectorial force */
 830             fix1             = _mm256_add_ps(fix1,tx);
 831             fiy1             = _mm256_add_ps(fiy1,ty);
 832             fiz1             = _mm256_add_ps(fiz1,tz);
 833
 834             fjx1             = _mm256_add_ps(fjx1,tx);
 835             fjy1             = _mm256_add_ps(fjy1,ty);
 836             fjz1             = _mm256_add_ps(fjz1,tz);
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             /* REACTION-FIELD ELECTROSTATICS */
 843             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 844             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 845
 846             /* Update potential sum for this i atom from the interaction with this j atom. */
 847             velec            = _mm256_andnot_ps(dummy_mask,velec);
 848             velecsum         = _mm256_add_ps(velecsum,velec);
 849
 850             fscal            = felec;
 851
 852             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 853
 854             /* Calculate temporary vectorial force */
 855             tx               = _mm256_mul_ps(fscal,dx12);
 856             ty               = _mm256_mul_ps(fscal,dy12);
 857             tz               = _mm256_mul_ps(fscal,dz12);
 858
 859             /* Update vectorial force */
 860             fix1             = _mm256_add_ps(fix1,tx);
 861             fiy1             = _mm256_add_ps(fiy1,ty);
 862             fiz1             = _mm256_add_ps(fiz1,tz);
 863
 864             fjx2             = _mm256_add_ps(fjx2,tx);
 865             fjy2             = _mm256_add_ps(fjy2,ty);
 866             fjz2             = _mm256_add_ps(fjz2,tz);
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 874             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 875
 876             /* Update potential sum for this i atom from the interaction with this j atom. */
 877             velec            = _mm256_andnot_ps(dummy_mask,velec);
 878             velecsum         = _mm256_add_ps(velecsum,velec);
 879
 880             fscal            = felec;
 881
 882             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 883
 884             /* Calculate temporary vectorial force */
 885             tx               = _mm256_mul_ps(fscal,dx20);
 886             ty               = _mm256_mul_ps(fscal,dy20);
 887             tz               = _mm256_mul_ps(fscal,dz20);
 888
 889             /* Update vectorial force */
 890             fix2             = _mm256_add_ps(fix2,tx);
 891             fiy2             = _mm256_add_ps(fiy2,ty);
 892             fiz2             = _mm256_add_ps(fiz2,tz);
 893
 894             fjx0             = _mm256_add_ps(fjx0,tx);
 895             fjy0             = _mm256_add_ps(fjy0,ty);
 896             fjz0             = _mm256_add_ps(fjz0,tz);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 904             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 905
 906             /* Update potential sum for this i atom from the interaction with this j atom. */
 907             velec            = _mm256_andnot_ps(dummy_mask,velec);
 908             velecsum         = _mm256_add_ps(velecsum,velec);
 909
 910             fscal            = felec;
 911
 912             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 913
 914             /* Calculate temporary vectorial force */
 915             tx               = _mm256_mul_ps(fscal,dx21);
 916             ty               = _mm256_mul_ps(fscal,dy21);
 917             tz               = _mm256_mul_ps(fscal,dz21);
 918
 919             /* Update vectorial force */
 920             fix2             = _mm256_add_ps(fix2,tx);
 921             fiy2             = _mm256_add_ps(fiy2,ty);
 922             fiz2             = _mm256_add_ps(fiz2,tz);
 923
 924             fjx1             = _mm256_add_ps(fjx1,tx);
 925             fjy1             = _mm256_add_ps(fjy1,ty);
 926             fjz1             = _mm256_add_ps(fjz1,tz);
 927
 928             /**************************
 929              * CALCULATE INTERACTIONS *
 930              **************************/
 931
 932             /* REACTION-FIELD ELECTROSTATICS */
 933             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 934             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 935
 936             /* Update potential sum for this i atom from the interaction with this j atom. */
 937             velec            = _mm256_andnot_ps(dummy_mask,velec);
 938             velecsum         = _mm256_add_ps(velecsum,velec);
 939
 940             fscal            = felec;
 941
 942             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = _mm256_mul_ps(fscal,dx22);
 946             ty               = _mm256_mul_ps(fscal,dy22);
 947             tz               = _mm256_mul_ps(fscal,dz22);
 948
 949             /* Update vectorial force */
 950             fix2             = _mm256_add_ps(fix2,tx);
 951             fiy2             = _mm256_add_ps(fiy2,ty);
 952             fiz2             = _mm256_add_ps(fiz2,tz);
 953
 954             fjx2             = _mm256_add_ps(fjx2,tx);
 955             fjy2             = _mm256_add_ps(fjy2,ty);
 956             fjz2             = _mm256_add_ps(fjz2,tz);
 957
 958             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 959             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 960             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 961             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 962             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 963             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 964             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 965             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 966
 967             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 968                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 969
 970             /* Inner loop uses 300 flops */
 971         }
 972
 973         /* End of innermost loop */
 974
 975         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 976                                                  f+i_coord_offset,fshift+i_shift_offset);
 977
 978         ggid                        = gid[iidx];
 979         /* Update potential energies */
 980         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 981         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 982
 983         /* Increment number of inner iterations */
 984         inneriter                  += j_index_end - j_index_start;
 985
 986         /* Outer loop uses 20 flops */
 987     }
 988
 989     /* Increment number of outer iterations */
 990     outeriter        += nri;
 991
 992     /* Update outer/inner flops */
 993
 994     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
 995 }
 996 /*
 997  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
 998  * Electrostatics interaction: ReactionField
 999  * VdW interaction:            LennardJones
1000  * Geometry:                   Water3-Water3
1001  * Calculate force/pot:        Force
1002  */
1003 void
1004 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
1005                     (t_nblist * gmx_restrict                nlist,
1006                      rvec * gmx_restrict                    xx,
1007                      rvec * gmx_restrict                    ff,
1008                      t_forcerec * gmx_restrict              fr,
1009                      t_mdatoms * gmx_restrict               mdatoms,
1010                      nb_kernel_data_t * gmx_restrict        kernel_data,
1011                      t_nrnb * gmx_restrict                  nrnb)
1012 {
1013     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1014      * just 0 for non-waters.
1015      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1016      * jnr indices corresponding to data put in the four positions in the SIMD register.
1017      */
1018     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1019     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1020     int              jnrA,jnrB,jnrC,jnrD;
1021     int              jnrE,jnrF,jnrG,jnrH;
1022     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1023     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1024     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1025     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1026     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1027     real             rcutoff_scalar;
1028     real             *shiftvec,*fshift,*x,*f;
1029     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1030     real             scratch[4*DIM];
1031     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1032     real *           vdwioffsetptr0;
1033     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1034     real *           vdwioffsetptr1;
1035     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1036     real *           vdwioffsetptr2;
1037     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1038     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1039     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1040     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1041     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1042     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1043     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1044     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1045     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1046     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1047     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1048     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1049     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1050     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1051     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1052     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1053     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1054     real             *charge;
1055     int              nvdwtype;
1056     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1057     int              *vdwtype;
1058     real             *vdwparam;
1059     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1060     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1061     __m256           dummy_mask,cutoff_mask;
1062     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1063     __m256           one     = _mm256_set1_ps(1.0);
1064     __m256           two     = _mm256_set1_ps(2.0);
1065     x                = xx[0];
1066     f                = ff[0];
1067
1068     nri              = nlist->nri;
1069     iinr             = nlist->iinr;
1070     jindex           = nlist->jindex;
1071     jjnr             = nlist->jjnr;
1072     shiftidx         = nlist->shift;
1073     gid              = nlist->gid;
1074     shiftvec         = fr->shift_vec[0];
1075     fshift           = fr->fshift[0];
1076     facel            = _mm256_set1_ps(fr->epsfac);
1077     charge           = mdatoms->chargeA;
1078     krf              = _mm256_set1_ps(fr->ic->k_rf);
1079     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1080     crf              = _mm256_set1_ps(fr->ic->c_rf);
1081     nvdwtype         = fr->ntype;
1082     vdwparam         = fr->nbfp;
1083     vdwtype          = mdatoms->typeA;
1084
1085     /* Setup water-specific parameters */
1086     inr              = nlist->iinr[0];
1087     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1088     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1089     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1090     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1091
1092     jq0              = _mm256_set1_ps(charge[inr+0]);
1093     jq1              = _mm256_set1_ps(charge[inr+1]);
1094     jq2              = _mm256_set1_ps(charge[inr+2]);
1095     vdwjidx0A        = 2*vdwtype[inr+0];
1096     qq00             = _mm256_mul_ps(iq0,jq0);
1097     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1098     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1099     qq01             = _mm256_mul_ps(iq0,jq1);
1100     qq02             = _mm256_mul_ps(iq0,jq2);
1101     qq10             = _mm256_mul_ps(iq1,jq0);
1102     qq11             = _mm256_mul_ps(iq1,jq1);
1103     qq12             = _mm256_mul_ps(iq1,jq2);
1104     qq20             = _mm256_mul_ps(iq2,jq0);
1105     qq21             = _mm256_mul_ps(iq2,jq1);
1106     qq22             = _mm256_mul_ps(iq2,jq2);
1107
1108     /* Avoid stupid compiler warnings */
1109     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1110     j_coord_offsetA = 0;
1111     j_coord_offsetB = 0;
1112     j_coord_offsetC = 0;
1113     j_coord_offsetD = 0;
1114     j_coord_offsetE = 0;
1115     j_coord_offsetF = 0;
1116     j_coord_offsetG = 0;
1117     j_coord_offsetH = 0;
1118
1119     outeriter        = 0;
1120     inneriter        = 0;
1121
1122     for(iidx=0;iidx<4*DIM;iidx++)
1123     {
1124         scratch[iidx] = 0.0;
1125     }
1126
1127     /* Start outer loop over neighborlists */
1128     for(iidx=0; iidx<nri; iidx++)
1129     {
1130         /* Load shift vector for this list */
1131         i_shift_offset   = DIM*shiftidx[iidx];
1132
1133         /* Load limits for loop over neighbors */
1134         j_index_start    = jindex[iidx];
1135         j_index_end      = jindex[iidx+1];
1136
1137         /* Get outer coordinate index */
1138         inr              = iinr[iidx];
1139         i_coord_offset   = DIM*inr;
1140
1141         /* Load i particle coords and add shift vector */
1142         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1143                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1144
1145         fix0             = _mm256_setzero_ps();
1146         fiy0             = _mm256_setzero_ps();
1147         fiz0             = _mm256_setzero_ps();
1148         fix1             = _mm256_setzero_ps();
1149         fiy1             = _mm256_setzero_ps();
1150         fiz1             = _mm256_setzero_ps();
1151         fix2             = _mm256_setzero_ps();
1152         fiy2             = _mm256_setzero_ps();
1153         fiz2             = _mm256_setzero_ps();
1154
1155         /* Start inner kernel loop */
1156         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1157         {
1158
1159             /* Get j neighbor index, and coordinate index */
1160             jnrA             = jjnr[jidx];
1161             jnrB             = jjnr[jidx+1];
1162             jnrC             = jjnr[jidx+2];
1163             jnrD             = jjnr[jidx+3];
1164             jnrE             = jjnr[jidx+4];
1165             jnrF             = jjnr[jidx+5];
1166             jnrG             = jjnr[jidx+6];
1167             jnrH             = jjnr[jidx+7];
1168             j_coord_offsetA  = DIM*jnrA;
1169             j_coord_offsetB  = DIM*jnrB;
1170             j_coord_offsetC  = DIM*jnrC;
1171             j_coord_offsetD  = DIM*jnrD;
1172             j_coord_offsetE  = DIM*jnrE;
1173             j_coord_offsetF  = DIM*jnrF;
1174             j_coord_offsetG  = DIM*jnrG;
1175             j_coord_offsetH  = DIM*jnrH;
1176
1177             /* load j atom coordinates */
1178             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1179                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1180                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1181                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1182                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1183
1184             /* Calculate displacement vector */
1185             dx00             = _mm256_sub_ps(ix0,jx0);
1186             dy00             = _mm256_sub_ps(iy0,jy0);
1187             dz00             = _mm256_sub_ps(iz0,jz0);
1188             dx01             = _mm256_sub_ps(ix0,jx1);
1189             dy01             = _mm256_sub_ps(iy0,jy1);
1190             dz01             = _mm256_sub_ps(iz0,jz1);
1191             dx02             = _mm256_sub_ps(ix0,jx2);
1192             dy02             = _mm256_sub_ps(iy0,jy2);
1193             dz02             = _mm256_sub_ps(iz0,jz2);
1194             dx10             = _mm256_sub_ps(ix1,jx0);
1195             dy10             = _mm256_sub_ps(iy1,jy0);
1196             dz10             = _mm256_sub_ps(iz1,jz0);
1197             dx11             = _mm256_sub_ps(ix1,jx1);
1198             dy11             = _mm256_sub_ps(iy1,jy1);
1199             dz11             = _mm256_sub_ps(iz1,jz1);
1200             dx12             = _mm256_sub_ps(ix1,jx2);
1201             dy12             = _mm256_sub_ps(iy1,jy2);
1202             dz12             = _mm256_sub_ps(iz1,jz2);
1203             dx20             = _mm256_sub_ps(ix2,jx0);
1204             dy20             = _mm256_sub_ps(iy2,jy0);
1205             dz20             = _mm256_sub_ps(iz2,jz0);
1206             dx21             = _mm256_sub_ps(ix2,jx1);
1207             dy21             = _mm256_sub_ps(iy2,jy1);
1208             dz21             = _mm256_sub_ps(iz2,jz1);
1209             dx22             = _mm256_sub_ps(ix2,jx2);
1210             dy22             = _mm256_sub_ps(iy2,jy2);
1211             dz22             = _mm256_sub_ps(iz2,jz2);
1212
1213             /* Calculate squared distance and things based on it */
1214             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1215             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1216             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1217             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1218             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1219             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1220             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1221             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1222             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1223
1224             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1225             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1226             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1227             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1228             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1229             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1230             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1231             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1232             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1233
1234             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1235             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1236             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1237             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1238             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1239             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1240             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1241             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1242             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1243
1244             fjx0             = _mm256_setzero_ps();
1245             fjy0             = _mm256_setzero_ps();
1246             fjz0             = _mm256_setzero_ps();
1247             fjx1             = _mm256_setzero_ps();
1248             fjy1             = _mm256_setzero_ps();
1249             fjz1             = _mm256_setzero_ps();
1250             fjx2             = _mm256_setzero_ps();
1251             fjy2             = _mm256_setzero_ps();
1252             fjz2             = _mm256_setzero_ps();
1253
1254             /**************************
1255              * CALCULATE INTERACTIONS *
1256              **************************/
1257
1258             /* REACTION-FIELD ELECTROSTATICS */
1259             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1260
1261             /* LENNARD-JONES DISPERSION/REPULSION */
1262
1263             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1264             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1265
1266             fscal            = _mm256_add_ps(felec,fvdw);
1267
1268             /* Calculate temporary vectorial force */
1269             tx               = _mm256_mul_ps(fscal,dx00);
1270             ty               = _mm256_mul_ps(fscal,dy00);
1271             tz               = _mm256_mul_ps(fscal,dz00);
1272
1273             /* Update vectorial force */
1274             fix0             = _mm256_add_ps(fix0,tx);
1275             fiy0             = _mm256_add_ps(fiy0,ty);
1276             fiz0             = _mm256_add_ps(fiz0,tz);
1277
1278             fjx0             = _mm256_add_ps(fjx0,tx);
1279             fjy0             = _mm256_add_ps(fjy0,ty);
1280             fjz0             = _mm256_add_ps(fjz0,tz);
1281
1282             /**************************
1283              * CALCULATE INTERACTIONS *
1284              **************************/
1285
1286             /* REACTION-FIELD ELECTROSTATICS */
1287             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1288
1289             fscal            = felec;
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = _mm256_mul_ps(fscal,dx01);
1293             ty               = _mm256_mul_ps(fscal,dy01);
1294             tz               = _mm256_mul_ps(fscal,dz01);
1295
1296             /* Update vectorial force */
1297             fix0             = _mm256_add_ps(fix0,tx);
1298             fiy0             = _mm256_add_ps(fiy0,ty);
1299             fiz0             = _mm256_add_ps(fiz0,tz);
1300
1301             fjx1             = _mm256_add_ps(fjx1,tx);
1302             fjy1             = _mm256_add_ps(fjy1,ty);
1303             fjz1             = _mm256_add_ps(fjz1,tz);
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             /* REACTION-FIELD ELECTROSTATICS */
1310             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1311
1312             fscal            = felec;
1313
1314             /* Calculate temporary vectorial force */
1315             tx               = _mm256_mul_ps(fscal,dx02);
1316             ty               = _mm256_mul_ps(fscal,dy02);
1317             tz               = _mm256_mul_ps(fscal,dz02);
1318
1319             /* Update vectorial force */
1320             fix0             = _mm256_add_ps(fix0,tx);
1321             fiy0             = _mm256_add_ps(fiy0,ty);
1322             fiz0             = _mm256_add_ps(fiz0,tz);
1323
1324             fjx2             = _mm256_add_ps(fjx2,tx);
1325             fjy2             = _mm256_add_ps(fjy2,ty);
1326             fjz2             = _mm256_add_ps(fjz2,tz);
1327
1328             /**************************
1329              * CALCULATE INTERACTIONS *
1330              **************************/
1331
1332             /* REACTION-FIELD ELECTROSTATICS */
1333             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1334
1335             fscal            = felec;
1336
1337             /* Calculate temporary vectorial force */
1338             tx               = _mm256_mul_ps(fscal,dx10);
1339             ty               = _mm256_mul_ps(fscal,dy10);
1340             tz               = _mm256_mul_ps(fscal,dz10);
1341
1342             /* Update vectorial force */
1343             fix1             = _mm256_add_ps(fix1,tx);
1344             fiy1             = _mm256_add_ps(fiy1,ty);
1345             fiz1             = _mm256_add_ps(fiz1,tz);
1346
1347             fjx0             = _mm256_add_ps(fjx0,tx);
1348             fjy0             = _mm256_add_ps(fjy0,ty);
1349             fjz0             = _mm256_add_ps(fjz0,tz);
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             /* REACTION-FIELD ELECTROSTATICS */
1356             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1357
1358             fscal            = felec;
1359
1360             /* Calculate temporary vectorial force */
1361             tx               = _mm256_mul_ps(fscal,dx11);
1362             ty               = _mm256_mul_ps(fscal,dy11);
1363             tz               = _mm256_mul_ps(fscal,dz11);
1364
1365             /* Update vectorial force */
1366             fix1             = _mm256_add_ps(fix1,tx);
1367             fiy1             = _mm256_add_ps(fiy1,ty);
1368             fiz1             = _mm256_add_ps(fiz1,tz);
1369
1370             fjx1             = _mm256_add_ps(fjx1,tx);
1371             fjy1             = _mm256_add_ps(fjy1,ty);
1372             fjz1             = _mm256_add_ps(fjz1,tz);
1373
1374             /**************************
1375              * CALCULATE INTERACTIONS *
1376              **************************/
1377
1378             /* REACTION-FIELD ELECTROSTATICS */
1379             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1380
1381             fscal            = felec;
1382
1383             /* Calculate temporary vectorial force */
1384             tx               = _mm256_mul_ps(fscal,dx12);
1385             ty               = _mm256_mul_ps(fscal,dy12);
1386             tz               = _mm256_mul_ps(fscal,dz12);
1387
1388             /* Update vectorial force */
1389             fix1             = _mm256_add_ps(fix1,tx);
1390             fiy1             = _mm256_add_ps(fiy1,ty);
1391             fiz1             = _mm256_add_ps(fiz1,tz);
1392
1393             fjx2             = _mm256_add_ps(fjx2,tx);
1394             fjy2             = _mm256_add_ps(fjy2,ty);
1395             fjz2             = _mm256_add_ps(fjz2,tz);
1396
1397             /**************************
1398              * CALCULATE INTERACTIONS *
1399              **************************/
1400
1401             /* REACTION-FIELD ELECTROSTATICS */
1402             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1403
1404             fscal            = felec;
1405
1406             /* Calculate temporary vectorial force */
1407             tx               = _mm256_mul_ps(fscal,dx20);
1408             ty               = _mm256_mul_ps(fscal,dy20);
1409             tz               = _mm256_mul_ps(fscal,dz20);
1410
1411             /* Update vectorial force */
1412             fix2             = _mm256_add_ps(fix2,tx);
1413             fiy2             = _mm256_add_ps(fiy2,ty);
1414             fiz2             = _mm256_add_ps(fiz2,tz);
1415
1416             fjx0             = _mm256_add_ps(fjx0,tx);
1417             fjy0             = _mm256_add_ps(fjy0,ty);
1418             fjz0             = _mm256_add_ps(fjz0,tz);
1419
1420             /**************************
1421              * CALCULATE INTERACTIONS *
1422              **************************/
1423
1424             /* REACTION-FIELD ELECTROSTATICS */
1425             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1426
1427             fscal            = felec;
1428
1429             /* Calculate temporary vectorial force */
1430             tx               = _mm256_mul_ps(fscal,dx21);
1431             ty               = _mm256_mul_ps(fscal,dy21);
1432             tz               = _mm256_mul_ps(fscal,dz21);
1433
1434             /* Update vectorial force */
1435             fix2             = _mm256_add_ps(fix2,tx);
1436             fiy2             = _mm256_add_ps(fiy2,ty);
1437             fiz2             = _mm256_add_ps(fiz2,tz);
1438
1439             fjx1             = _mm256_add_ps(fjx1,tx);
1440             fjy1             = _mm256_add_ps(fjy1,ty);
1441             fjz1             = _mm256_add_ps(fjz1,tz);
1442
1443             /**************************
1444              * CALCULATE INTERACTIONS *
1445              **************************/
1446
1447             /* REACTION-FIELD ELECTROSTATICS */
1448             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1449
1450             fscal            = felec;
1451
1452             /* Calculate temporary vectorial force */
1453             tx               = _mm256_mul_ps(fscal,dx22);
1454             ty               = _mm256_mul_ps(fscal,dy22);
1455             tz               = _mm256_mul_ps(fscal,dz22);
1456
1457             /* Update vectorial force */
1458             fix2             = _mm256_add_ps(fix2,tx);
1459             fiy2             = _mm256_add_ps(fiy2,ty);
1460             fiz2             = _mm256_add_ps(fiz2,tz);
1461
1462             fjx2             = _mm256_add_ps(fjx2,tx);
1463             fjy2             = _mm256_add_ps(fjy2,ty);
1464             fjz2             = _mm256_add_ps(fjz2,tz);
1465
1466             fjptrA             = f+j_coord_offsetA;
1467             fjptrB             = f+j_coord_offsetB;
1468             fjptrC             = f+j_coord_offsetC;
1469             fjptrD             = f+j_coord_offsetD;
1470             fjptrE             = f+j_coord_offsetE;
1471             fjptrF             = f+j_coord_offsetF;
1472             fjptrG             = f+j_coord_offsetG;
1473             fjptrH             = f+j_coord_offsetH;
1474
1475             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1476                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1477
1478             /* Inner loop uses 250 flops */
1479         }
1480
1481         if(jidx<j_index_end)
1482         {
1483
1484             /* Get j neighbor index, and coordinate index */
1485             jnrlistA         = jjnr[jidx];
1486             jnrlistB         = jjnr[jidx+1];
1487             jnrlistC         = jjnr[jidx+2];
1488             jnrlistD         = jjnr[jidx+3];
1489             jnrlistE         = jjnr[jidx+4];
1490             jnrlistF         = jjnr[jidx+5];
1491             jnrlistG         = jjnr[jidx+6];
1492             jnrlistH         = jjnr[jidx+7];
1493             /* Sign of each element will be negative for non-real atoms.
1494              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1495              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1496              */
1497             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1498                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1499
1500             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1501             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1502             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1503             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1504             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1505             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1506             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1507             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1508             j_coord_offsetA  = DIM*jnrA;
1509             j_coord_offsetB  = DIM*jnrB;
1510             j_coord_offsetC  = DIM*jnrC;
1511             j_coord_offsetD  = DIM*jnrD;
1512             j_coord_offsetE  = DIM*jnrE;
1513             j_coord_offsetF  = DIM*jnrF;
1514             j_coord_offsetG  = DIM*jnrG;
1515             j_coord_offsetH  = DIM*jnrH;
1516
1517             /* load j atom coordinates */
1518             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1519                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1520                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1521                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1522                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1523
1524             /* Calculate displacement vector */
1525             dx00             = _mm256_sub_ps(ix0,jx0);
1526             dy00             = _mm256_sub_ps(iy0,jy0);
1527             dz00             = _mm256_sub_ps(iz0,jz0);
1528             dx01             = _mm256_sub_ps(ix0,jx1);
1529             dy01             = _mm256_sub_ps(iy0,jy1);
1530             dz01             = _mm256_sub_ps(iz0,jz1);
1531             dx02             = _mm256_sub_ps(ix0,jx2);
1532             dy02             = _mm256_sub_ps(iy0,jy2);
1533             dz02             = _mm256_sub_ps(iz0,jz2);
1534             dx10             = _mm256_sub_ps(ix1,jx0);
1535             dy10             = _mm256_sub_ps(iy1,jy0);
1536             dz10             = _mm256_sub_ps(iz1,jz0);
1537             dx11             = _mm256_sub_ps(ix1,jx1);
1538             dy11             = _mm256_sub_ps(iy1,jy1);
1539             dz11             = _mm256_sub_ps(iz1,jz1);
1540             dx12             = _mm256_sub_ps(ix1,jx2);
1541             dy12             = _mm256_sub_ps(iy1,jy2);
1542             dz12             = _mm256_sub_ps(iz1,jz2);
1543             dx20             = _mm256_sub_ps(ix2,jx0);
1544             dy20             = _mm256_sub_ps(iy2,jy0);
1545             dz20             = _mm256_sub_ps(iz2,jz0);
1546             dx21             = _mm256_sub_ps(ix2,jx1);
1547             dy21             = _mm256_sub_ps(iy2,jy1);
1548             dz21             = _mm256_sub_ps(iz2,jz1);
1549             dx22             = _mm256_sub_ps(ix2,jx2);
1550             dy22             = _mm256_sub_ps(iy2,jy2);
1551             dz22             = _mm256_sub_ps(iz2,jz2);
1552
1553             /* Calculate squared distance and things based on it */
1554             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1555             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1556             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1557             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1558             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1559             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1560             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1561             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1562             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1563
1564             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1565             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1566             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1567             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1568             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1569             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1570             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1571             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1572             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1573
1574             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1575             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1576             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1577             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1578             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1579             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1580             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1581             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1582             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1583
1584             fjx0             = _mm256_setzero_ps();
1585             fjy0             = _mm256_setzero_ps();
1586             fjz0             = _mm256_setzero_ps();
1587             fjx1             = _mm256_setzero_ps();
1588             fjy1             = _mm256_setzero_ps();
1589             fjz1             = _mm256_setzero_ps();
1590             fjx2             = _mm256_setzero_ps();
1591             fjy2             = _mm256_setzero_ps();
1592             fjz2             = _mm256_setzero_ps();
1593
1594             /**************************
1595              * CALCULATE INTERACTIONS *
1596              **************************/
1597
1598             /* REACTION-FIELD ELECTROSTATICS */
1599             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1600
1601             /* LENNARD-JONES DISPERSION/REPULSION */
1602
1603             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1604             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1605
1606             fscal            = _mm256_add_ps(felec,fvdw);
1607
1608             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1609
1610             /* Calculate temporary vectorial force */
1611             tx               = _mm256_mul_ps(fscal,dx00);
1612             ty               = _mm256_mul_ps(fscal,dy00);
1613             tz               = _mm256_mul_ps(fscal,dz00);
1614
1615             /* Update vectorial force */
1616             fix0             = _mm256_add_ps(fix0,tx);
1617             fiy0             = _mm256_add_ps(fiy0,ty);
1618             fiz0             = _mm256_add_ps(fiz0,tz);
1619
1620             fjx0             = _mm256_add_ps(fjx0,tx);
1621             fjy0             = _mm256_add_ps(fjy0,ty);
1622             fjz0             = _mm256_add_ps(fjz0,tz);
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             /* REACTION-FIELD ELECTROSTATICS */
1629             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1630
1631             fscal            = felec;
1632
1633             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm256_mul_ps(fscal,dx01);
1637             ty               = _mm256_mul_ps(fscal,dy01);
1638             tz               = _mm256_mul_ps(fscal,dz01);
1639
1640             /* Update vectorial force */
1641             fix0             = _mm256_add_ps(fix0,tx);
1642             fiy0             = _mm256_add_ps(fiy0,ty);
1643             fiz0             = _mm256_add_ps(fiz0,tz);
1644
1645             fjx1             = _mm256_add_ps(fjx1,tx);
1646             fjy1             = _mm256_add_ps(fjy1,ty);
1647             fjz1             = _mm256_add_ps(fjz1,tz);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             /* REACTION-FIELD ELECTROSTATICS */
1654             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1655
1656             fscal            = felec;
1657
1658             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1659
1660             /* Calculate temporary vectorial force */
1661             tx               = _mm256_mul_ps(fscal,dx02);
1662             ty               = _mm256_mul_ps(fscal,dy02);
1663             tz               = _mm256_mul_ps(fscal,dz02);
1664
1665             /* Update vectorial force */
1666             fix0             = _mm256_add_ps(fix0,tx);
1667             fiy0             = _mm256_add_ps(fiy0,ty);
1668             fiz0             = _mm256_add_ps(fiz0,tz);
1669
1670             fjx2             = _mm256_add_ps(fjx2,tx);
1671             fjy2             = _mm256_add_ps(fjy2,ty);
1672             fjz2             = _mm256_add_ps(fjz2,tz);
1673
1674             /**************************
1675              * CALCULATE INTERACTIONS *
1676              **************************/
1677
1678             /* REACTION-FIELD ELECTROSTATICS */
1679             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1680
1681             fscal            = felec;
1682
1683             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm256_mul_ps(fscal,dx10);
1687             ty               = _mm256_mul_ps(fscal,dy10);
1688             tz               = _mm256_mul_ps(fscal,dz10);
1689
1690             /* Update vectorial force */
1691             fix1             = _mm256_add_ps(fix1,tx);
1692             fiy1             = _mm256_add_ps(fiy1,ty);
1693             fiz1             = _mm256_add_ps(fiz1,tz);
1694
1695             fjx0             = _mm256_add_ps(fjx0,tx);
1696             fjy0             = _mm256_add_ps(fjy0,ty);
1697             fjz0             = _mm256_add_ps(fjz0,tz);
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             /* REACTION-FIELD ELECTROSTATICS */
1704             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1705
1706             fscal            = felec;
1707
1708             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1709
1710             /* Calculate temporary vectorial force */
1711             tx               = _mm256_mul_ps(fscal,dx11);
1712             ty               = _mm256_mul_ps(fscal,dy11);
1713             tz               = _mm256_mul_ps(fscal,dz11);
1714
1715             /* Update vectorial force */
1716             fix1             = _mm256_add_ps(fix1,tx);
1717             fiy1             = _mm256_add_ps(fiy1,ty);
1718             fiz1             = _mm256_add_ps(fiz1,tz);
1719
1720             fjx1             = _mm256_add_ps(fjx1,tx);
1721             fjy1             = _mm256_add_ps(fjy1,ty);
1722             fjz1             = _mm256_add_ps(fjz1,tz);
1723
1724             /**************************
1725              * CALCULATE INTERACTIONS *
1726              **************************/
1727
1728             /* REACTION-FIELD ELECTROSTATICS */
1729             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1730
1731             fscal            = felec;
1732
1733             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1734
1735             /* Calculate temporary vectorial force */
1736             tx               = _mm256_mul_ps(fscal,dx12);
1737             ty               = _mm256_mul_ps(fscal,dy12);
1738             tz               = _mm256_mul_ps(fscal,dz12);
1739
1740             /* Update vectorial force */
1741             fix1             = _mm256_add_ps(fix1,tx);
1742             fiy1             = _mm256_add_ps(fiy1,ty);
1743             fiz1             = _mm256_add_ps(fiz1,tz);
1744
1745             fjx2             = _mm256_add_ps(fjx2,tx);
1746             fjy2             = _mm256_add_ps(fjy2,ty);
1747             fjz2             = _mm256_add_ps(fjz2,tz);
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             /* REACTION-FIELD ELECTROSTATICS */
1754             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1755
1756             fscal            = felec;
1757
1758             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1759
1760             /* Calculate temporary vectorial force */
1761             tx               = _mm256_mul_ps(fscal,dx20);
1762             ty               = _mm256_mul_ps(fscal,dy20);
1763             tz               = _mm256_mul_ps(fscal,dz20);
1764
1765             /* Update vectorial force */
1766             fix2             = _mm256_add_ps(fix2,tx);
1767             fiy2             = _mm256_add_ps(fiy2,ty);
1768             fiz2             = _mm256_add_ps(fiz2,tz);
1769
1770             fjx0             = _mm256_add_ps(fjx0,tx);
1771             fjy0             = _mm256_add_ps(fjy0,ty);
1772             fjz0             = _mm256_add_ps(fjz0,tz);
1773
1774             /**************************
1775              * CALCULATE INTERACTIONS *
1776              **************************/
1777
1778             /* REACTION-FIELD ELECTROSTATICS */
1779             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1780
1781             fscal            = felec;
1782
1783             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1784
1785             /* Calculate temporary vectorial force */
1786             tx               = _mm256_mul_ps(fscal,dx21);
1787             ty               = _mm256_mul_ps(fscal,dy21);
1788             tz               = _mm256_mul_ps(fscal,dz21);
1789
1790             /* Update vectorial force */
1791             fix2             = _mm256_add_ps(fix2,tx);
1792             fiy2             = _mm256_add_ps(fiy2,ty);
1793             fiz2             = _mm256_add_ps(fiz2,tz);
1794
1795             fjx1             = _mm256_add_ps(fjx1,tx);
1796             fjy1             = _mm256_add_ps(fjy1,ty);
1797             fjz1             = _mm256_add_ps(fjz1,tz);
1798
1799             /**************************
1800              * CALCULATE INTERACTIONS *
1801              **************************/
1802
1803             /* REACTION-FIELD ELECTROSTATICS */
1804             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1805
1806             fscal            = felec;
1807
1808             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1809
1810             /* Calculate temporary vectorial force */
1811             tx               = _mm256_mul_ps(fscal,dx22);
1812             ty               = _mm256_mul_ps(fscal,dy22);
1813             tz               = _mm256_mul_ps(fscal,dz22);
1814
1815             /* Update vectorial force */
1816             fix2             = _mm256_add_ps(fix2,tx);
1817             fiy2             = _mm256_add_ps(fiy2,ty);
1818             fiz2             = _mm256_add_ps(fiz2,tz);
1819
1820             fjx2             = _mm256_add_ps(fjx2,tx);
1821             fjy2             = _mm256_add_ps(fjy2,ty);
1822             fjz2             = _mm256_add_ps(fjz2,tz);
1823
1824             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1825             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1826             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1827             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1828             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1829             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1830             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1831             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1832
1833             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1834                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1835
1836             /* Inner loop uses 250 flops */
1837         }
1838
1839         /* End of innermost loop */
1840
1841         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1842                                                  f+i_coord_offset,fshift+i_shift_offset);
1843
1844         /* Increment number of inner iterations */
1845         inneriter                  += j_index_end - j_index_start;
1846
1847         /* Outer loop uses 18 flops */
1848     }
1849
1850     /* Increment number of outer iterations */
1851     outeriter        += nri;
1852
1853     /* Update outer/inner flops */
1854
1855     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1856 }