src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     real *           vdwioffsetptr1;
  89     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  90     real *           vdwioffsetptr2;
  91     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  92     real *           vdwioffsetptr3;
  93     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  94     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  95     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  96     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  97     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  98     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  99     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 100     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 101     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 102     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 103     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 104     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 105     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 106     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 107     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 108     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 109     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 110     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 111     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 112     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 113     real             *charge;
 114     int              nvdwtype;
 115     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 116     int              *vdwtype;
 117     real             *vdwparam;
 118     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 119     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 120     __m256d          dummy_mask,cutoff_mask;
 121     __m128           tmpmask0,tmpmask1;
 122     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 123     __m256d          one     = _mm256_set1_pd(1.0);
 124     __m256d          two     = _mm256_set1_pd(2.0);
 125     x                = xx[0];
 126     f                = ff[0];
 127
 128     nri              = nlist->nri;
 129     iinr             = nlist->iinr;
 130     jindex           = nlist->jindex;
 131     jjnr             = nlist->jjnr;
 132     shiftidx         = nlist->shift;
 133     gid              = nlist->gid;
 134     shiftvec         = fr->shift_vec[0];
 135     fshift           = fr->fshift[0];
 136     facel            = _mm256_set1_pd(fr->epsfac);
 137     charge           = mdatoms->chargeA;
 138     krf              = _mm256_set1_pd(fr->ic->k_rf);
 139     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 140     crf              = _mm256_set1_pd(fr->ic->c_rf);
 141     nvdwtype         = fr->ntype;
 142     vdwparam         = fr->nbfp;
 143     vdwtype          = mdatoms->typeA;
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 148     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 149     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
 150     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 151
 152     jq1              = _mm256_set1_pd(charge[inr+1]);
 153     jq2              = _mm256_set1_pd(charge[inr+2]);
 154     jq3              = _mm256_set1_pd(charge[inr+3]);
 155     vdwjidx0A        = 2*vdwtype[inr+0];
 156     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
 157     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
 158     qq11             = _mm256_mul_pd(iq1,jq1);
 159     qq12             = _mm256_mul_pd(iq1,jq2);
 160     qq13             = _mm256_mul_pd(iq1,jq3);
 161     qq21             = _mm256_mul_pd(iq2,jq1);
 162     qq22             = _mm256_mul_pd(iq2,jq2);
 163     qq23             = _mm256_mul_pd(iq2,jq3);
 164     qq31             = _mm256_mul_pd(iq3,jq1);
 165     qq32             = _mm256_mul_pd(iq3,jq2);
 166     qq33             = _mm256_mul_pd(iq3,jq3);
 167
 168     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 169     rcutoff_scalar   = fr->rcoulomb;
 170     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 171     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 172
 173     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 174     rvdw             = _mm256_set1_pd(fr->rvdw);
 175
 176     /* Avoid stupid compiler warnings */
 177     jnrA = jnrB = jnrC = jnrD = 0;
 178     j_coord_offsetA = 0;
 179     j_coord_offsetB = 0;
 180     j_coord_offsetC = 0;
 181     j_coord_offsetD = 0;
 182
 183     outeriter        = 0;
 184     inneriter        = 0;
 185
 186     for(iidx=0;iidx<4*DIM;iidx++)
 187     {
 188         scratch[iidx] = 0.0;
 189     }
 190
 191     /* Start outer loop over neighborlists */
 192     for(iidx=0; iidx<nri; iidx++)
 193     {
 194         /* Load shift vector for this list */
 195         i_shift_offset   = DIM*shiftidx[iidx];
 196
 197         /* Load limits for loop over neighbors */
 198         j_index_start    = jindex[iidx];
 199         j_index_end      = jindex[iidx+1];
 200
 201         /* Get outer coordinate index */
 202         inr              = iinr[iidx];
 203         i_coord_offset   = DIM*inr;
 204
 205         /* Load i particle coords and add shift vector */
 206         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 207                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 208
 209         fix0             = _mm256_setzero_pd();
 210         fiy0             = _mm256_setzero_pd();
 211         fiz0             = _mm256_setzero_pd();
 212         fix1             = _mm256_setzero_pd();
 213         fiy1             = _mm256_setzero_pd();
 214         fiz1             = _mm256_setzero_pd();
 215         fix2             = _mm256_setzero_pd();
 216         fiy2             = _mm256_setzero_pd();
 217         fiz2             = _mm256_setzero_pd();
 218         fix3             = _mm256_setzero_pd();
 219         fiy3             = _mm256_setzero_pd();
 220         fiz3             = _mm256_setzero_pd();
 221
 222         /* Reset potential sums */
 223         velecsum         = _mm256_setzero_pd();
 224         vvdwsum          = _mm256_setzero_pd();
 225
 226         /* Start inner kernel loop */
 227         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 228         {
 229
 230             /* Get j neighbor index, and coordinate index */
 231             jnrA             = jjnr[jidx];
 232             jnrB             = jjnr[jidx+1];
 233             jnrC             = jjnr[jidx+2];
 234             jnrD             = jjnr[jidx+3];
 235             j_coord_offsetA  = DIM*jnrA;
 236             j_coord_offsetB  = DIM*jnrB;
 237             j_coord_offsetC  = DIM*jnrC;
 238             j_coord_offsetD  = DIM*jnrD;
 239
 240             /* load j atom coordinates */
 241             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 242                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 243                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 244                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 245
 246             /* Calculate displacement vector */
 247             dx00             = _mm256_sub_pd(ix0,jx0);
 248             dy00             = _mm256_sub_pd(iy0,jy0);
 249             dz00             = _mm256_sub_pd(iz0,jz0);
 250             dx11             = _mm256_sub_pd(ix1,jx1);
 251             dy11             = _mm256_sub_pd(iy1,jy1);
 252             dz11             = _mm256_sub_pd(iz1,jz1);
 253             dx12             = _mm256_sub_pd(ix1,jx2);
 254             dy12             = _mm256_sub_pd(iy1,jy2);
 255             dz12             = _mm256_sub_pd(iz1,jz2);
 256             dx13             = _mm256_sub_pd(ix1,jx3);
 257             dy13             = _mm256_sub_pd(iy1,jy3);
 258             dz13             = _mm256_sub_pd(iz1,jz3);
 259             dx21             = _mm256_sub_pd(ix2,jx1);
 260             dy21             = _mm256_sub_pd(iy2,jy1);
 261             dz21             = _mm256_sub_pd(iz2,jz1);
 262             dx22             = _mm256_sub_pd(ix2,jx2);
 263             dy22             = _mm256_sub_pd(iy2,jy2);
 264             dz22             = _mm256_sub_pd(iz2,jz2);
 265             dx23             = _mm256_sub_pd(ix2,jx3);
 266             dy23             = _mm256_sub_pd(iy2,jy3);
 267             dz23             = _mm256_sub_pd(iz2,jz3);
 268             dx31             = _mm256_sub_pd(ix3,jx1);
 269             dy31             = _mm256_sub_pd(iy3,jy1);
 270             dz31             = _mm256_sub_pd(iz3,jz1);
 271             dx32             = _mm256_sub_pd(ix3,jx2);
 272             dy32             = _mm256_sub_pd(iy3,jy2);
 273             dz32             = _mm256_sub_pd(iz3,jz2);
 274             dx33             = _mm256_sub_pd(ix3,jx3);
 275             dy33             = _mm256_sub_pd(iy3,jy3);
 276             dz33             = _mm256_sub_pd(iz3,jz3);
 277
 278             /* Calculate squared distance and things based on it */
 279             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 280             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 281             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 282             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 283             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 284             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 285             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 286             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 287             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 288             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 289
 290             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 291             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 292             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 293             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 294             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 295             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 296             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 297             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 298             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 299
 300             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 301             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 302             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 303             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 304             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 305             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 306             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 307             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 308             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 309             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 310
 311             fjx0             = _mm256_setzero_pd();
 312             fjy0             = _mm256_setzero_pd();
 313             fjz0             = _mm256_setzero_pd();
 314             fjx1             = _mm256_setzero_pd();
 315             fjy1             = _mm256_setzero_pd();
 316             fjz1             = _mm256_setzero_pd();
 317             fjx2             = _mm256_setzero_pd();
 318             fjy2             = _mm256_setzero_pd();
 319             fjz2             = _mm256_setzero_pd();
 320             fjx3             = _mm256_setzero_pd();
 321             fjy3             = _mm256_setzero_pd();
 322             fjz3             = _mm256_setzero_pd();
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 329             {
 330
 331             /* LENNARD-JONES DISPERSION/REPULSION */
 332
 333             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 334             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 335             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 336             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 337                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 338             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 339
 340             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 344             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 345
 346             fscal            = fvdw;
 347
 348             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = _mm256_mul_pd(fscal,dx00);
 352             ty               = _mm256_mul_pd(fscal,dy00);
 353             tz               = _mm256_mul_pd(fscal,dz00);
 354
 355             /* Update vectorial force */
 356             fix0             = _mm256_add_pd(fix0,tx);
 357             fiy0             = _mm256_add_pd(fiy0,ty);
 358             fiz0             = _mm256_add_pd(fiz0,tz);
 359
 360             fjx0             = _mm256_add_pd(fjx0,tx);
 361             fjy0             = _mm256_add_pd(fjy0,ty);
 362             fjz0             = _mm256_add_pd(fjz0,tz);
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 371             {
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 375             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 376
 377             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velec            = _mm256_and_pd(velec,cutoff_mask);
 381             velecsum         = _mm256_add_pd(velecsum,velec);
 382
 383             fscal            = felec;
 384
 385             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 386
 387             /* Calculate temporary vectorial force */
 388             tx               = _mm256_mul_pd(fscal,dx11);
 389             ty               = _mm256_mul_pd(fscal,dy11);
 390             tz               = _mm256_mul_pd(fscal,dz11);
 391
 392             /* Update vectorial force */
 393             fix1             = _mm256_add_pd(fix1,tx);
 394             fiy1             = _mm256_add_pd(fiy1,ty);
 395             fiz1             = _mm256_add_pd(fiz1,tz);
 396
 397             fjx1             = _mm256_add_pd(fjx1,tx);
 398             fjy1             = _mm256_add_pd(fjy1,ty);
 399             fjz1             = _mm256_add_pd(fjz1,tz);
 400
 401             }
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 408             {
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 412             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 413
 414             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm256_and_pd(velec,cutoff_mask);
 418             velecsum         = _mm256_add_pd(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 423
 424             /* Calculate temporary vectorial force */
 425             tx               = _mm256_mul_pd(fscal,dx12);
 426             ty               = _mm256_mul_pd(fscal,dy12);
 427             tz               = _mm256_mul_pd(fscal,dz12);
 428
 429             /* Update vectorial force */
 430             fix1             = _mm256_add_pd(fix1,tx);
 431             fiy1             = _mm256_add_pd(fiy1,ty);
 432             fiz1             = _mm256_add_pd(fiz1,tz);
 433
 434             fjx2             = _mm256_add_pd(fjx2,tx);
 435             fjy2             = _mm256_add_pd(fjy2,ty);
 436             fjz2             = _mm256_add_pd(fjz2,tz);
 437
 438             }
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 445             {
 446
 447             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 449             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 450
 451             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm256_and_pd(velec,cutoff_mask);
 455             velecsum         = _mm256_add_pd(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm256_mul_pd(fscal,dx13);
 463             ty               = _mm256_mul_pd(fscal,dy13);
 464             tz               = _mm256_mul_pd(fscal,dz13);
 465
 466             /* Update vectorial force */
 467             fix1             = _mm256_add_pd(fix1,tx);
 468             fiy1             = _mm256_add_pd(fiy1,ty);
 469             fiz1             = _mm256_add_pd(fiz1,tz);
 470
 471             fjx3             = _mm256_add_pd(fjx3,tx);
 472             fjy3             = _mm256_add_pd(fjy3,ty);
 473             fjz3             = _mm256_add_pd(fjz3,tz);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 482             {
 483
 484             /* REACTION-FIELD ELECTROSTATICS */
 485             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 486             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 487
 488             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
 489
 490             /* Update potential sum for this i atom from the interaction with this j atom. */
 491             velec            = _mm256_and_pd(velec,cutoff_mask);
 492             velecsum         = _mm256_add_pd(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 497
 498             /* Calculate temporary vectorial force */
 499             tx               = _mm256_mul_pd(fscal,dx21);
 500             ty               = _mm256_mul_pd(fscal,dy21);
 501             tz               = _mm256_mul_pd(fscal,dz21);
 502
 503             /* Update vectorial force */
 504             fix2             = _mm256_add_pd(fix2,tx);
 505             fiy2             = _mm256_add_pd(fiy2,ty);
 506             fiz2             = _mm256_add_pd(fiz2,tz);
 507
 508             fjx1             = _mm256_add_pd(fjx1,tx);
 509             fjy1             = _mm256_add_pd(fjy1,ty);
 510             fjz1             = _mm256_add_pd(fjz1,tz);
 511
 512             }
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 519             {
 520
 521             /* REACTION-FIELD ELECTROSTATICS */
 522             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 523             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 524
 525             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
 526
 527             /* Update potential sum for this i atom from the interaction with this j atom. */
 528             velec            = _mm256_and_pd(velec,cutoff_mask);
 529             velecsum         = _mm256_add_pd(velecsum,velec);
 530
 531             fscal            = felec;
 532
 533             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 534
 535             /* Calculate temporary vectorial force */
 536             tx               = _mm256_mul_pd(fscal,dx22);
 537             ty               = _mm256_mul_pd(fscal,dy22);
 538             tz               = _mm256_mul_pd(fscal,dz22);
 539
 540             /* Update vectorial force */
 541             fix2             = _mm256_add_pd(fix2,tx);
 542             fiy2             = _mm256_add_pd(fiy2,ty);
 543             fiz2             = _mm256_add_pd(fiz2,tz);
 544
 545             fjx2             = _mm256_add_pd(fjx2,tx);
 546             fjy2             = _mm256_add_pd(fjy2,ty);
 547             fjz2             = _mm256_add_pd(fjz2,tz);
 548
 549             }
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 556             {
 557
 558             /* REACTION-FIELD ELECTROSTATICS */
 559             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
 560             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
 561
 562             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
 563
 564             /* Update potential sum for this i atom from the interaction with this j atom. */
 565             velec            = _mm256_and_pd(velec,cutoff_mask);
 566             velecsum         = _mm256_add_pd(velecsum,velec);
 567
 568             fscal            = felec;
 569
 570             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = _mm256_mul_pd(fscal,dx23);
 574             ty               = _mm256_mul_pd(fscal,dy23);
 575             tz               = _mm256_mul_pd(fscal,dz23);
 576
 577             /* Update vectorial force */
 578             fix2             = _mm256_add_pd(fix2,tx);
 579             fiy2             = _mm256_add_pd(fiy2,ty);
 580             fiz2             = _mm256_add_pd(fiz2,tz);
 581
 582             fjx3             = _mm256_add_pd(fjx3,tx);
 583             fjy3             = _mm256_add_pd(fjy3,ty);
 584             fjz3             = _mm256_add_pd(fjz3,tz);
 585
 586             }
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 593             {
 594
 595             /* REACTION-FIELD ELECTROSTATICS */
 596             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
 597             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
 598
 599             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
 600
 601             /* Update potential sum for this i atom from the interaction with this j atom. */
 602             velec            = _mm256_and_pd(velec,cutoff_mask);
 603             velecsum         = _mm256_add_pd(velecsum,velec);
 604
 605             fscal            = felec;
 606
 607             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 608
 609             /* Calculate temporary vectorial force */
 610             tx               = _mm256_mul_pd(fscal,dx31);
 611             ty               = _mm256_mul_pd(fscal,dy31);
 612             tz               = _mm256_mul_pd(fscal,dz31);
 613
 614             /* Update vectorial force */
 615             fix3             = _mm256_add_pd(fix3,tx);
 616             fiy3             = _mm256_add_pd(fiy3,ty);
 617             fiz3             = _mm256_add_pd(fiz3,tz);
 618
 619             fjx1             = _mm256_add_pd(fjx1,tx);
 620             fjy1             = _mm256_add_pd(fjy1,ty);
 621             fjz1             = _mm256_add_pd(fjz1,tz);
 622
 623             }
 624
 625             /**************************
 626              * CALCULATE INTERACTIONS *
 627              **************************/
 628
 629             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 630             {
 631
 632             /* REACTION-FIELD ELECTROSTATICS */
 633             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
 634             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
 635
 636             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
 637
 638             /* Update potential sum for this i atom from the interaction with this j atom. */
 639             velec            = _mm256_and_pd(velec,cutoff_mask);
 640             velecsum         = _mm256_add_pd(velecsum,velec);
 641
 642             fscal            = felec;
 643
 644             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = _mm256_mul_pd(fscal,dx32);
 648             ty               = _mm256_mul_pd(fscal,dy32);
 649             tz               = _mm256_mul_pd(fscal,dz32);
 650
 651             /* Update vectorial force */
 652             fix3             = _mm256_add_pd(fix3,tx);
 653             fiy3             = _mm256_add_pd(fiy3,ty);
 654             fiz3             = _mm256_add_pd(fiz3,tz);
 655
 656             fjx2             = _mm256_add_pd(fjx2,tx);
 657             fjy2             = _mm256_add_pd(fjy2,ty);
 658             fjz2             = _mm256_add_pd(fjz2,tz);
 659
 660             }
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 667             {
 668
 669             /* REACTION-FIELD ELECTROSTATICS */
 670             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
 671             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
 672
 673             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
 674
 675             /* Update potential sum for this i atom from the interaction with this j atom. */
 676             velec            = _mm256_and_pd(velec,cutoff_mask);
 677             velecsum         = _mm256_add_pd(velecsum,velec);
 678
 679             fscal            = felec;
 680
 681             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = _mm256_mul_pd(fscal,dx33);
 685             ty               = _mm256_mul_pd(fscal,dy33);
 686             tz               = _mm256_mul_pd(fscal,dz33);
 687
 688             /* Update vectorial force */
 689             fix3             = _mm256_add_pd(fix3,tx);
 690             fiy3             = _mm256_add_pd(fiy3,ty);
 691             fiz3             = _mm256_add_pd(fiz3,tz);
 692
 693             fjx3             = _mm256_add_pd(fjx3,tx);
 694             fjy3             = _mm256_add_pd(fjy3,ty);
 695             fjz3             = _mm256_add_pd(fjz3,tz);
 696
 697             }
 698
 699             fjptrA             = f+j_coord_offsetA;
 700             fjptrB             = f+j_coord_offsetB;
 701             fjptrC             = f+j_coord_offsetC;
 702             fjptrD             = f+j_coord_offsetD;
 703
 704             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 705                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 706                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 707
 708             /* Inner loop uses 368 flops */
 709         }
 710
 711         if(jidx<j_index_end)
 712         {
 713
 714             /* Get j neighbor index, and coordinate index */
 715             jnrlistA         = jjnr[jidx];
 716             jnrlistB         = jjnr[jidx+1];
 717             jnrlistC         = jjnr[jidx+2];
 718             jnrlistD         = jjnr[jidx+3];
 719             /* Sign of each element will be negative for non-real atoms.
 720              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 721              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 722              */
 723             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 724
 725             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 726             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 727             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 728
 729             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 730             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 731             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 732             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 733             j_coord_offsetA  = DIM*jnrA;
 734             j_coord_offsetB  = DIM*jnrB;
 735             j_coord_offsetC  = DIM*jnrC;
 736             j_coord_offsetD  = DIM*jnrD;
 737
 738             /* load j atom coordinates */
 739             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 740                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 741                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 742                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 743
 744             /* Calculate displacement vector */
 745             dx00             = _mm256_sub_pd(ix0,jx0);
 746             dy00             = _mm256_sub_pd(iy0,jy0);
 747             dz00             = _mm256_sub_pd(iz0,jz0);
 748             dx11             = _mm256_sub_pd(ix1,jx1);
 749             dy11             = _mm256_sub_pd(iy1,jy1);
 750             dz11             = _mm256_sub_pd(iz1,jz1);
 751             dx12             = _mm256_sub_pd(ix1,jx2);
 752             dy12             = _mm256_sub_pd(iy1,jy2);
 753             dz12             = _mm256_sub_pd(iz1,jz2);
 754             dx13             = _mm256_sub_pd(ix1,jx3);
 755             dy13             = _mm256_sub_pd(iy1,jy3);
 756             dz13             = _mm256_sub_pd(iz1,jz3);
 757             dx21             = _mm256_sub_pd(ix2,jx1);
 758             dy21             = _mm256_sub_pd(iy2,jy1);
 759             dz21             = _mm256_sub_pd(iz2,jz1);
 760             dx22             = _mm256_sub_pd(ix2,jx2);
 761             dy22             = _mm256_sub_pd(iy2,jy2);
 762             dz22             = _mm256_sub_pd(iz2,jz2);
 763             dx23             = _mm256_sub_pd(ix2,jx3);
 764             dy23             = _mm256_sub_pd(iy2,jy3);
 765             dz23             = _mm256_sub_pd(iz2,jz3);
 766             dx31             = _mm256_sub_pd(ix3,jx1);
 767             dy31             = _mm256_sub_pd(iy3,jy1);
 768             dz31             = _mm256_sub_pd(iz3,jz1);
 769             dx32             = _mm256_sub_pd(ix3,jx2);
 770             dy32             = _mm256_sub_pd(iy3,jy2);
 771             dz32             = _mm256_sub_pd(iz3,jz2);
 772             dx33             = _mm256_sub_pd(ix3,jx3);
 773             dy33             = _mm256_sub_pd(iy3,jy3);
 774             dz33             = _mm256_sub_pd(iz3,jz3);
 775
 776             /* Calculate squared distance and things based on it */
 777             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 778             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 779             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 780             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
 781             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 782             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 783             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
 784             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
 785             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
 786             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
 787
 788             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 789             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 790             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
 791             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 792             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 793             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
 794             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
 795             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
 796             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
 797
 798             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 799             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 800             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 801             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
 802             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 803             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 804             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
 805             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
 806             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
 807             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
 808
 809             fjx0             = _mm256_setzero_pd();
 810             fjy0             = _mm256_setzero_pd();
 811             fjz0             = _mm256_setzero_pd();
 812             fjx1             = _mm256_setzero_pd();
 813             fjy1             = _mm256_setzero_pd();
 814             fjz1             = _mm256_setzero_pd();
 815             fjx2             = _mm256_setzero_pd();
 816             fjy2             = _mm256_setzero_pd();
 817             fjz2             = _mm256_setzero_pd();
 818             fjx3             = _mm256_setzero_pd();
 819             fjy3             = _mm256_setzero_pd();
 820             fjz3             = _mm256_setzero_pd();
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 827             {
 828
 829             /* LENNARD-JONES DISPERSION/REPULSION */
 830
 831             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 832             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 833             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 834             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 835                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 836             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 837
 838             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 839
 840             /* Update potential sum for this i atom from the interaction with this j atom. */
 841             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 842             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 843             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 844
 845             fscal            = fvdw;
 846
 847             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 848
 849             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = _mm256_mul_pd(fscal,dx00);
 853             ty               = _mm256_mul_pd(fscal,dy00);
 854             tz               = _mm256_mul_pd(fscal,dz00);
 855
 856             /* Update vectorial force */
 857             fix0             = _mm256_add_pd(fix0,tx);
 858             fiy0             = _mm256_add_pd(fiy0,ty);
 859             fiz0             = _mm256_add_pd(fiz0,tz);
 860
 861             fjx0             = _mm256_add_pd(fjx0,tx);
 862             fjy0             = _mm256_add_pd(fjy0,ty);
 863             fjz0             = _mm256_add_pd(fjz0,tz);
 864
 865             }
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 872             {
 873
 874             /* REACTION-FIELD ELECTROSTATICS */
 875             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 876             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 877
 878             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 879
 880             /* Update potential sum for this i atom from the interaction with this j atom. */
 881             velec            = _mm256_and_pd(velec,cutoff_mask);
 882             velec            = _mm256_andnot_pd(dummy_mask,velec);
 883             velecsum         = _mm256_add_pd(velecsum,velec);
 884
 885             fscal            = felec;
 886
 887             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 888
 889             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = _mm256_mul_pd(fscal,dx11);
 893             ty               = _mm256_mul_pd(fscal,dy11);
 894             tz               = _mm256_mul_pd(fscal,dz11);
 895
 896             /* Update vectorial force */
 897             fix1             = _mm256_add_pd(fix1,tx);
 898             fiy1             = _mm256_add_pd(fiy1,ty);
 899             fiz1             = _mm256_add_pd(fiz1,tz);
 900
 901             fjx1             = _mm256_add_pd(fjx1,tx);
 902             fjy1             = _mm256_add_pd(fjy1,ty);
 903             fjz1             = _mm256_add_pd(fjz1,tz);
 904
 905             }
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 912             {
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 916             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 917
 918             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm256_and_pd(velec,cutoff_mask);
 922             velec            = _mm256_andnot_pd(dummy_mask,velec);
 923             velecsum         = _mm256_add_pd(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 928
 929             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = _mm256_mul_pd(fscal,dx12);
 933             ty               = _mm256_mul_pd(fscal,dy12);
 934             tz               = _mm256_mul_pd(fscal,dz12);
 935
 936             /* Update vectorial force */
 937             fix1             = _mm256_add_pd(fix1,tx);
 938             fiy1             = _mm256_add_pd(fiy1,ty);
 939             fiz1             = _mm256_add_pd(fiz1,tz);
 940
 941             fjx2             = _mm256_add_pd(fjx2,tx);
 942             fjy2             = _mm256_add_pd(fjy2,ty);
 943             fjz2             = _mm256_add_pd(fjz2,tz);
 944
 945             }
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 952             {
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             velec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
 956             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
 957
 958             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
 959
 960             /* Update potential sum for this i atom from the interaction with this j atom. */
 961             velec            = _mm256_and_pd(velec,cutoff_mask);
 962             velec            = _mm256_andnot_pd(dummy_mask,velec);
 963             velecsum         = _mm256_add_pd(velecsum,velec);
 964
 965             fscal            = felec;
 966
 967             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 968
 969             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 970
 971             /* Calculate temporary vectorial force */
 972             tx               = _mm256_mul_pd(fscal,dx13);
 973             ty               = _mm256_mul_pd(fscal,dy13);
 974             tz               = _mm256_mul_pd(fscal,dz13);
 975
 976             /* Update vectorial force */
 977             fix1             = _mm256_add_pd(fix1,tx);
 978             fiy1             = _mm256_add_pd(fiy1,ty);
 979             fiz1             = _mm256_add_pd(fiz1,tz);
 980
 981             fjx3             = _mm256_add_pd(fjx3,tx);
 982             fjy3             = _mm256_add_pd(fjy3,ty);
 983             fjz3             = _mm256_add_pd(fjz3,tz);
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 996             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 997
 998             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
 999
1000             /* Update potential sum for this i atom from the interaction with this j atom. */
1001             velec            = _mm256_and_pd(velec,cutoff_mask);
1002             velec            = _mm256_andnot_pd(dummy_mask,velec);
1003             velecsum         = _mm256_add_pd(velecsum,velec);
1004
1005             fscal            = felec;
1006
1007             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1008
1009             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = _mm256_mul_pd(fscal,dx21);
1013             ty               = _mm256_mul_pd(fscal,dy21);
1014             tz               = _mm256_mul_pd(fscal,dz21);
1015
1016             /* Update vectorial force */
1017             fix2             = _mm256_add_pd(fix2,tx);
1018             fiy2             = _mm256_add_pd(fiy2,ty);
1019             fiz2             = _mm256_add_pd(fiz2,tz);
1020
1021             fjx1             = _mm256_add_pd(fjx1,tx);
1022             fjy1             = _mm256_add_pd(fjy1,ty);
1023             fjz1             = _mm256_add_pd(fjz1,tz);
1024
1025             }
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1032             {
1033
1034             /* REACTION-FIELD ELECTROSTATICS */
1035             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1036             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1037
1038             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1039
1040             /* Update potential sum for this i atom from the interaction with this j atom. */
1041             velec            = _mm256_and_pd(velec,cutoff_mask);
1042             velec            = _mm256_andnot_pd(dummy_mask,velec);
1043             velecsum         = _mm256_add_pd(velecsum,velec);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1048
1049             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1050
1051             /* Calculate temporary vectorial force */
1052             tx               = _mm256_mul_pd(fscal,dx22);
1053             ty               = _mm256_mul_pd(fscal,dy22);
1054             tz               = _mm256_mul_pd(fscal,dz22);
1055
1056             /* Update vectorial force */
1057             fix2             = _mm256_add_pd(fix2,tx);
1058             fiy2             = _mm256_add_pd(fiy2,ty);
1059             fiz2             = _mm256_add_pd(fiz2,tz);
1060
1061             fjx2             = _mm256_add_pd(fjx2,tx);
1062             fjy2             = _mm256_add_pd(fjy2,ty);
1063             fjz2             = _mm256_add_pd(fjz2,tz);
1064
1065             }
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1072             {
1073
1074             /* REACTION-FIELD ELECTROSTATICS */
1075             velec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
1076             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1077
1078             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1079
1080             /* Update potential sum for this i atom from the interaction with this j atom. */
1081             velec            = _mm256_and_pd(velec,cutoff_mask);
1082             velec            = _mm256_andnot_pd(dummy_mask,velec);
1083             velecsum         = _mm256_add_pd(velecsum,velec);
1084
1085             fscal            = felec;
1086
1087             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1088
1089             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1090
1091             /* Calculate temporary vectorial force */
1092             tx               = _mm256_mul_pd(fscal,dx23);
1093             ty               = _mm256_mul_pd(fscal,dy23);
1094             tz               = _mm256_mul_pd(fscal,dz23);
1095
1096             /* Update vectorial force */
1097             fix2             = _mm256_add_pd(fix2,tx);
1098             fiy2             = _mm256_add_pd(fiy2,ty);
1099             fiz2             = _mm256_add_pd(fiz2,tz);
1100
1101             fjx3             = _mm256_add_pd(fjx3,tx);
1102             fjy3             = _mm256_add_pd(fjy3,ty);
1103             fjz3             = _mm256_add_pd(fjz3,tz);
1104
1105             }
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1112             {
1113
1114             /* REACTION-FIELD ELECTROSTATICS */
1115             velec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
1116             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1117
1118             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1119
1120             /* Update potential sum for this i atom from the interaction with this j atom. */
1121             velec            = _mm256_and_pd(velec,cutoff_mask);
1122             velec            = _mm256_andnot_pd(dummy_mask,velec);
1123             velecsum         = _mm256_add_pd(velecsum,velec);
1124
1125             fscal            = felec;
1126
1127             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1128
1129             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1130
1131             /* Calculate temporary vectorial force */
1132             tx               = _mm256_mul_pd(fscal,dx31);
1133             ty               = _mm256_mul_pd(fscal,dy31);
1134             tz               = _mm256_mul_pd(fscal,dz31);
1135
1136             /* Update vectorial force */
1137             fix3             = _mm256_add_pd(fix3,tx);
1138             fiy3             = _mm256_add_pd(fiy3,ty);
1139             fiz3             = _mm256_add_pd(fiz3,tz);
1140
1141             fjx1             = _mm256_add_pd(fjx1,tx);
1142             fjy1             = _mm256_add_pd(fjy1,ty);
1143             fjz1             = _mm256_add_pd(fjz1,tz);
1144
1145             }
1146
1147             /**************************
1148              * CALCULATE INTERACTIONS *
1149              **************************/
1150
1151             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1152             {
1153
1154             /* REACTION-FIELD ELECTROSTATICS */
1155             velec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
1156             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1157
1158             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1159
1160             /* Update potential sum for this i atom from the interaction with this j atom. */
1161             velec            = _mm256_and_pd(velec,cutoff_mask);
1162             velec            = _mm256_andnot_pd(dummy_mask,velec);
1163             velecsum         = _mm256_add_pd(velecsum,velec);
1164
1165             fscal            = felec;
1166
1167             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1168
1169             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm256_mul_pd(fscal,dx32);
1173             ty               = _mm256_mul_pd(fscal,dy32);
1174             tz               = _mm256_mul_pd(fscal,dz32);
1175
1176             /* Update vectorial force */
1177             fix3             = _mm256_add_pd(fix3,tx);
1178             fiy3             = _mm256_add_pd(fiy3,ty);
1179             fiz3             = _mm256_add_pd(fiz3,tz);
1180
1181             fjx2             = _mm256_add_pd(fjx2,tx);
1182             fjy2             = _mm256_add_pd(fjy2,ty);
1183             fjz2             = _mm256_add_pd(fjz2,tz);
1184
1185             }
1186
1187             /**************************
1188              * CALCULATE INTERACTIONS *
1189              **************************/
1190
1191             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1192             {
1193
1194             /* REACTION-FIELD ELECTROSTATICS */
1195             velec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
1196             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1197
1198             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1199
1200             /* Update potential sum for this i atom from the interaction with this j atom. */
1201             velec            = _mm256_and_pd(velec,cutoff_mask);
1202             velec            = _mm256_andnot_pd(dummy_mask,velec);
1203             velecsum         = _mm256_add_pd(velecsum,velec);
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1208
1209             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1210
1211             /* Calculate temporary vectorial force */
1212             tx               = _mm256_mul_pd(fscal,dx33);
1213             ty               = _mm256_mul_pd(fscal,dy33);
1214             tz               = _mm256_mul_pd(fscal,dz33);
1215
1216             /* Update vectorial force */
1217             fix3             = _mm256_add_pd(fix3,tx);
1218             fiy3             = _mm256_add_pd(fiy3,ty);
1219             fiz3             = _mm256_add_pd(fiz3,tz);
1220
1221             fjx3             = _mm256_add_pd(fjx3,tx);
1222             fjy3             = _mm256_add_pd(fjy3,ty);
1223             fjz3             = _mm256_add_pd(fjz3,tz);
1224
1225             }
1226
1227             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1228             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1229             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1230             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1231
1232             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1233                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1234                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1235
1236             /* Inner loop uses 368 flops */
1237         }
1238
1239         /* End of innermost loop */
1240
1241         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1242                                                  f+i_coord_offset,fshift+i_shift_offset);
1243
1244         ggid                        = gid[iidx];
1245         /* Update potential energies */
1246         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1247         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1248
1249         /* Increment number of inner iterations */
1250         inneriter                  += j_index_end - j_index_start;
1251
1252         /* Outer loop uses 26 flops */
1253     }
1254
1255     /* Increment number of outer iterations */
1256     outeriter        += nri;
1257
1258     /* Update outer/inner flops */
1259
1260     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1261 }
1262 /*
1263  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_double
1264  * Electrostatics interaction: ReactionField
1265  * VdW interaction:            LennardJones
1266  * Geometry:                   Water4-Water4
1267  * Calculate force/pot:        Force
1268  */
1269 void
1270 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_double
1271                     (t_nblist                    * gmx_restrict       nlist,
1272                      rvec                        * gmx_restrict          xx,
1273                      rvec                        * gmx_restrict          ff,
1274                      t_forcerec                  * gmx_restrict          fr,
1275                      t_mdatoms                   * gmx_restrict     mdatoms,
1276                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1277                      t_nrnb                      * gmx_restrict        nrnb)
1278 {
1279     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1280      * just 0 for non-waters.
1281      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1282      * jnr indices corresponding to data put in the four positions in the SIMD register.
1283      */
1284     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1285     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1286     int              jnrA,jnrB,jnrC,jnrD;
1287     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1288     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1289     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1290     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1291     real             rcutoff_scalar;
1292     real             *shiftvec,*fshift,*x,*f;
1293     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1294     real             scratch[4*DIM];
1295     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1296     real *           vdwioffsetptr0;
1297     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1298     real *           vdwioffsetptr1;
1299     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1300     real *           vdwioffsetptr2;
1301     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1302     real *           vdwioffsetptr3;
1303     __m256d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1304     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1305     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1306     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1307     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1308     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1309     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1310     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1311     __m256d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1312     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1313     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1314     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1315     __m256d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1316     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1317     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1318     __m256d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1319     __m256d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1320     __m256d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1321     __m256d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1322     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1323     real             *charge;
1324     int              nvdwtype;
1325     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1326     int              *vdwtype;
1327     real             *vdwparam;
1328     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
1329     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
1330     __m256d          dummy_mask,cutoff_mask;
1331     __m128           tmpmask0,tmpmask1;
1332     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1333     __m256d          one     = _mm256_set1_pd(1.0);
1334     __m256d          two     = _mm256_set1_pd(2.0);
1335     x                = xx[0];
1336     f                = ff[0];
1337
1338     nri              = nlist->nri;
1339     iinr             = nlist->iinr;
1340     jindex           = nlist->jindex;
1341     jjnr             = nlist->jjnr;
1342     shiftidx         = nlist->shift;
1343     gid              = nlist->gid;
1344     shiftvec         = fr->shift_vec[0];
1345     fshift           = fr->fshift[0];
1346     facel            = _mm256_set1_pd(fr->epsfac);
1347     charge           = mdatoms->chargeA;
1348     krf              = _mm256_set1_pd(fr->ic->k_rf);
1349     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1350     crf              = _mm256_set1_pd(fr->ic->c_rf);
1351     nvdwtype         = fr->ntype;
1352     vdwparam         = fr->nbfp;
1353     vdwtype          = mdatoms->typeA;
1354
1355     /* Setup water-specific parameters */
1356     inr              = nlist->iinr[0];
1357     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1358     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1359     iq3              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1360     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1361
1362     jq1              = _mm256_set1_pd(charge[inr+1]);
1363     jq2              = _mm256_set1_pd(charge[inr+2]);
1364     jq3              = _mm256_set1_pd(charge[inr+3]);
1365     vdwjidx0A        = 2*vdwtype[inr+0];
1366     c6_00            = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1367     c12_00           = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1368     qq11             = _mm256_mul_pd(iq1,jq1);
1369     qq12             = _mm256_mul_pd(iq1,jq2);
1370     qq13             = _mm256_mul_pd(iq1,jq3);
1371     qq21             = _mm256_mul_pd(iq2,jq1);
1372     qq22             = _mm256_mul_pd(iq2,jq2);
1373     qq23             = _mm256_mul_pd(iq2,jq3);
1374     qq31             = _mm256_mul_pd(iq3,jq1);
1375     qq32             = _mm256_mul_pd(iq3,jq2);
1376     qq33             = _mm256_mul_pd(iq3,jq3);
1377
1378     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1379     rcutoff_scalar   = fr->rcoulomb;
1380     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
1381     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
1382
1383     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
1384     rvdw             = _mm256_set1_pd(fr->rvdw);
1385
1386     /* Avoid stupid compiler warnings */
1387     jnrA = jnrB = jnrC = jnrD = 0;
1388     j_coord_offsetA = 0;
1389     j_coord_offsetB = 0;
1390     j_coord_offsetC = 0;
1391     j_coord_offsetD = 0;
1392
1393     outeriter        = 0;
1394     inneriter        = 0;
1395
1396     for(iidx=0;iidx<4*DIM;iidx++)
1397     {
1398         scratch[iidx] = 0.0;
1399     }
1400
1401     /* Start outer loop over neighborlists */
1402     for(iidx=0; iidx<nri; iidx++)
1403     {
1404         /* Load shift vector for this list */
1405         i_shift_offset   = DIM*shiftidx[iidx];
1406
1407         /* Load limits for loop over neighbors */
1408         j_index_start    = jindex[iidx];
1409         j_index_end      = jindex[iidx+1];
1410
1411         /* Get outer coordinate index */
1412         inr              = iinr[iidx];
1413         i_coord_offset   = DIM*inr;
1414
1415         /* Load i particle coords and add shift vector */
1416         gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1417                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1418
1419         fix0             = _mm256_setzero_pd();
1420         fiy0             = _mm256_setzero_pd();
1421         fiz0             = _mm256_setzero_pd();
1422         fix1             = _mm256_setzero_pd();
1423         fiy1             = _mm256_setzero_pd();
1424         fiz1             = _mm256_setzero_pd();
1425         fix2             = _mm256_setzero_pd();
1426         fiy2             = _mm256_setzero_pd();
1427         fiz2             = _mm256_setzero_pd();
1428         fix3             = _mm256_setzero_pd();
1429         fiy3             = _mm256_setzero_pd();
1430         fiz3             = _mm256_setzero_pd();
1431
1432         /* Start inner kernel loop */
1433         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1434         {
1435
1436             /* Get j neighbor index, and coordinate index */
1437             jnrA             = jjnr[jidx];
1438             jnrB             = jjnr[jidx+1];
1439             jnrC             = jjnr[jidx+2];
1440             jnrD             = jjnr[jidx+3];
1441             j_coord_offsetA  = DIM*jnrA;
1442             j_coord_offsetB  = DIM*jnrB;
1443             j_coord_offsetC  = DIM*jnrC;
1444             j_coord_offsetD  = DIM*jnrD;
1445
1446             /* load j atom coordinates */
1447             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1448                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1449                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1450                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1451
1452             /* Calculate displacement vector */
1453             dx00             = _mm256_sub_pd(ix0,jx0);
1454             dy00             = _mm256_sub_pd(iy0,jy0);
1455             dz00             = _mm256_sub_pd(iz0,jz0);
1456             dx11             = _mm256_sub_pd(ix1,jx1);
1457             dy11             = _mm256_sub_pd(iy1,jy1);
1458             dz11             = _mm256_sub_pd(iz1,jz1);
1459             dx12             = _mm256_sub_pd(ix1,jx2);
1460             dy12             = _mm256_sub_pd(iy1,jy2);
1461             dz12             = _mm256_sub_pd(iz1,jz2);
1462             dx13             = _mm256_sub_pd(ix1,jx3);
1463             dy13             = _mm256_sub_pd(iy1,jy3);
1464             dz13             = _mm256_sub_pd(iz1,jz3);
1465             dx21             = _mm256_sub_pd(ix2,jx1);
1466             dy21             = _mm256_sub_pd(iy2,jy1);
1467             dz21             = _mm256_sub_pd(iz2,jz1);
1468             dx22             = _mm256_sub_pd(ix2,jx2);
1469             dy22             = _mm256_sub_pd(iy2,jy2);
1470             dz22             = _mm256_sub_pd(iz2,jz2);
1471             dx23             = _mm256_sub_pd(ix2,jx3);
1472             dy23             = _mm256_sub_pd(iy2,jy3);
1473             dz23             = _mm256_sub_pd(iz2,jz3);
1474             dx31             = _mm256_sub_pd(ix3,jx1);
1475             dy31             = _mm256_sub_pd(iy3,jy1);
1476             dz31             = _mm256_sub_pd(iz3,jz1);
1477             dx32             = _mm256_sub_pd(ix3,jx2);
1478             dy32             = _mm256_sub_pd(iy3,jy2);
1479             dz32             = _mm256_sub_pd(iz3,jz2);
1480             dx33             = _mm256_sub_pd(ix3,jx3);
1481             dy33             = _mm256_sub_pd(iy3,jy3);
1482             dz33             = _mm256_sub_pd(iz3,jz3);
1483
1484             /* Calculate squared distance and things based on it */
1485             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1486             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1487             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1488             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1489             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1490             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1491             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1492             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1493             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1494             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1495
1496             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1497             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1498             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1499             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1500             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1501             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1502             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1503             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1504             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1505
1506             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1507             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1508             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1509             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1510             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1511             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1512             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1513             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1514             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1515             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1516
1517             fjx0             = _mm256_setzero_pd();
1518             fjy0             = _mm256_setzero_pd();
1519             fjz0             = _mm256_setzero_pd();
1520             fjx1             = _mm256_setzero_pd();
1521             fjy1             = _mm256_setzero_pd();
1522             fjz1             = _mm256_setzero_pd();
1523             fjx2             = _mm256_setzero_pd();
1524             fjy2             = _mm256_setzero_pd();
1525             fjz2             = _mm256_setzero_pd();
1526             fjx3             = _mm256_setzero_pd();
1527             fjy3             = _mm256_setzero_pd();
1528             fjz3             = _mm256_setzero_pd();
1529
1530             /**************************
1531              * CALCULATE INTERACTIONS *
1532              **************************/
1533
1534             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1535             {
1536
1537             /* LENNARD-JONES DISPERSION/REPULSION */
1538
1539             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1540             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1541
1542             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1543
1544             fscal            = fvdw;
1545
1546             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1547
1548             /* Calculate temporary vectorial force */
1549             tx               = _mm256_mul_pd(fscal,dx00);
1550             ty               = _mm256_mul_pd(fscal,dy00);
1551             tz               = _mm256_mul_pd(fscal,dz00);
1552
1553             /* Update vectorial force */
1554             fix0             = _mm256_add_pd(fix0,tx);
1555             fiy0             = _mm256_add_pd(fiy0,ty);
1556             fiz0             = _mm256_add_pd(fiz0,tz);
1557
1558             fjx0             = _mm256_add_pd(fjx0,tx);
1559             fjy0             = _mm256_add_pd(fjy0,ty);
1560             fjz0             = _mm256_add_pd(fjz0,tz);
1561
1562             }
1563
1564             /**************************
1565              * CALCULATE INTERACTIONS *
1566              **************************/
1567
1568             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1569             {
1570
1571             /* REACTION-FIELD ELECTROSTATICS */
1572             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1573
1574             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1575
1576             fscal            = felec;
1577
1578             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1579
1580             /* Calculate temporary vectorial force */
1581             tx               = _mm256_mul_pd(fscal,dx11);
1582             ty               = _mm256_mul_pd(fscal,dy11);
1583             tz               = _mm256_mul_pd(fscal,dz11);
1584
1585             /* Update vectorial force */
1586             fix1             = _mm256_add_pd(fix1,tx);
1587             fiy1             = _mm256_add_pd(fiy1,ty);
1588             fiz1             = _mm256_add_pd(fiz1,tz);
1589
1590             fjx1             = _mm256_add_pd(fjx1,tx);
1591             fjy1             = _mm256_add_pd(fjy1,ty);
1592             fjz1             = _mm256_add_pd(fjz1,tz);
1593
1594             }
1595
1596             /**************************
1597              * CALCULATE INTERACTIONS *
1598              **************************/
1599
1600             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1601             {
1602
1603             /* REACTION-FIELD ELECTROSTATICS */
1604             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1605
1606             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1607
1608             fscal            = felec;
1609
1610             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1611
1612             /* Calculate temporary vectorial force */
1613             tx               = _mm256_mul_pd(fscal,dx12);
1614             ty               = _mm256_mul_pd(fscal,dy12);
1615             tz               = _mm256_mul_pd(fscal,dz12);
1616
1617             /* Update vectorial force */
1618             fix1             = _mm256_add_pd(fix1,tx);
1619             fiy1             = _mm256_add_pd(fiy1,ty);
1620             fiz1             = _mm256_add_pd(fiz1,tz);
1621
1622             fjx2             = _mm256_add_pd(fjx2,tx);
1623             fjy2             = _mm256_add_pd(fjy2,ty);
1624             fjz2             = _mm256_add_pd(fjz2,tz);
1625
1626             }
1627
1628             /**************************
1629              * CALCULATE INTERACTIONS *
1630              **************************/
1631
1632             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1633             {
1634
1635             /* REACTION-FIELD ELECTROSTATICS */
1636             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1637
1638             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1639
1640             fscal            = felec;
1641
1642             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1643
1644             /* Calculate temporary vectorial force */
1645             tx               = _mm256_mul_pd(fscal,dx13);
1646             ty               = _mm256_mul_pd(fscal,dy13);
1647             tz               = _mm256_mul_pd(fscal,dz13);
1648
1649             /* Update vectorial force */
1650             fix1             = _mm256_add_pd(fix1,tx);
1651             fiy1             = _mm256_add_pd(fiy1,ty);
1652             fiz1             = _mm256_add_pd(fiz1,tz);
1653
1654             fjx3             = _mm256_add_pd(fjx3,tx);
1655             fjy3             = _mm256_add_pd(fjy3,ty);
1656             fjz3             = _mm256_add_pd(fjz3,tz);
1657
1658             }
1659
1660             /**************************
1661              * CALCULATE INTERACTIONS *
1662              **************************/
1663
1664             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1665             {
1666
1667             /* REACTION-FIELD ELECTROSTATICS */
1668             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1669
1670             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1671
1672             fscal            = felec;
1673
1674             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1675
1676             /* Calculate temporary vectorial force */
1677             tx               = _mm256_mul_pd(fscal,dx21);
1678             ty               = _mm256_mul_pd(fscal,dy21);
1679             tz               = _mm256_mul_pd(fscal,dz21);
1680
1681             /* Update vectorial force */
1682             fix2             = _mm256_add_pd(fix2,tx);
1683             fiy2             = _mm256_add_pd(fiy2,ty);
1684             fiz2             = _mm256_add_pd(fiz2,tz);
1685
1686             fjx1             = _mm256_add_pd(fjx1,tx);
1687             fjy1             = _mm256_add_pd(fjy1,ty);
1688             fjz1             = _mm256_add_pd(fjz1,tz);
1689
1690             }
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1697             {
1698
1699             /* REACTION-FIELD ELECTROSTATICS */
1700             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1701
1702             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1703
1704             fscal            = felec;
1705
1706             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1707
1708             /* Calculate temporary vectorial force */
1709             tx               = _mm256_mul_pd(fscal,dx22);
1710             ty               = _mm256_mul_pd(fscal,dy22);
1711             tz               = _mm256_mul_pd(fscal,dz22);
1712
1713             /* Update vectorial force */
1714             fix2             = _mm256_add_pd(fix2,tx);
1715             fiy2             = _mm256_add_pd(fiy2,ty);
1716             fiz2             = _mm256_add_pd(fiz2,tz);
1717
1718             fjx2             = _mm256_add_pd(fjx2,tx);
1719             fjy2             = _mm256_add_pd(fjy2,ty);
1720             fjz2             = _mm256_add_pd(fjz2,tz);
1721
1722             }
1723
1724             /**************************
1725              * CALCULATE INTERACTIONS *
1726              **************************/
1727
1728             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1729             {
1730
1731             /* REACTION-FIELD ELECTROSTATICS */
1732             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1733
1734             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1735
1736             fscal            = felec;
1737
1738             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1739
1740             /* Calculate temporary vectorial force */
1741             tx               = _mm256_mul_pd(fscal,dx23);
1742             ty               = _mm256_mul_pd(fscal,dy23);
1743             tz               = _mm256_mul_pd(fscal,dz23);
1744
1745             /* Update vectorial force */
1746             fix2             = _mm256_add_pd(fix2,tx);
1747             fiy2             = _mm256_add_pd(fiy2,ty);
1748             fiz2             = _mm256_add_pd(fiz2,tz);
1749
1750             fjx3             = _mm256_add_pd(fjx3,tx);
1751             fjy3             = _mm256_add_pd(fjy3,ty);
1752             fjz3             = _mm256_add_pd(fjz3,tz);
1753
1754             }
1755
1756             /**************************
1757              * CALCULATE INTERACTIONS *
1758              **************************/
1759
1760             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1761             {
1762
1763             /* REACTION-FIELD ELECTROSTATICS */
1764             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1765
1766             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1767
1768             fscal            = felec;
1769
1770             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1771
1772             /* Calculate temporary vectorial force */
1773             tx               = _mm256_mul_pd(fscal,dx31);
1774             ty               = _mm256_mul_pd(fscal,dy31);
1775             tz               = _mm256_mul_pd(fscal,dz31);
1776
1777             /* Update vectorial force */
1778             fix3             = _mm256_add_pd(fix3,tx);
1779             fiy3             = _mm256_add_pd(fiy3,ty);
1780             fiz3             = _mm256_add_pd(fiz3,tz);
1781
1782             fjx1             = _mm256_add_pd(fjx1,tx);
1783             fjy1             = _mm256_add_pd(fjy1,ty);
1784             fjz1             = _mm256_add_pd(fjz1,tz);
1785
1786             }
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1793             {
1794
1795             /* REACTION-FIELD ELECTROSTATICS */
1796             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1797
1798             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1799
1800             fscal            = felec;
1801
1802             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1803
1804             /* Calculate temporary vectorial force */
1805             tx               = _mm256_mul_pd(fscal,dx32);
1806             ty               = _mm256_mul_pd(fscal,dy32);
1807             tz               = _mm256_mul_pd(fscal,dz32);
1808
1809             /* Update vectorial force */
1810             fix3             = _mm256_add_pd(fix3,tx);
1811             fiy3             = _mm256_add_pd(fiy3,ty);
1812             fiz3             = _mm256_add_pd(fiz3,tz);
1813
1814             fjx2             = _mm256_add_pd(fjx2,tx);
1815             fjy2             = _mm256_add_pd(fjy2,ty);
1816             fjz2             = _mm256_add_pd(fjz2,tz);
1817
1818             }
1819
1820             /**************************
1821              * CALCULATE INTERACTIONS *
1822              **************************/
1823
1824             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1825             {
1826
1827             /* REACTION-FIELD ELECTROSTATICS */
1828             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1829
1830             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1831
1832             fscal            = felec;
1833
1834             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1835
1836             /* Calculate temporary vectorial force */
1837             tx               = _mm256_mul_pd(fscal,dx33);
1838             ty               = _mm256_mul_pd(fscal,dy33);
1839             tz               = _mm256_mul_pd(fscal,dz33);
1840
1841             /* Update vectorial force */
1842             fix3             = _mm256_add_pd(fix3,tx);
1843             fiy3             = _mm256_add_pd(fiy3,ty);
1844             fiz3             = _mm256_add_pd(fiz3,tz);
1845
1846             fjx3             = _mm256_add_pd(fjx3,tx);
1847             fjy3             = _mm256_add_pd(fjy3,ty);
1848             fjz3             = _mm256_add_pd(fjz3,tz);
1849
1850             }
1851
1852             fjptrA             = f+j_coord_offsetA;
1853             fjptrB             = f+j_coord_offsetB;
1854             fjptrC             = f+j_coord_offsetC;
1855             fjptrD             = f+j_coord_offsetD;
1856
1857             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1858                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1859                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1860
1861             /* Inner loop uses 303 flops */
1862         }
1863
1864         if(jidx<j_index_end)
1865         {
1866
1867             /* Get j neighbor index, and coordinate index */
1868             jnrlistA         = jjnr[jidx];
1869             jnrlistB         = jjnr[jidx+1];
1870             jnrlistC         = jjnr[jidx+2];
1871             jnrlistD         = jjnr[jidx+3];
1872             /* Sign of each element will be negative for non-real atoms.
1873              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1874              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1875              */
1876             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1877
1878             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1879             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1880             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1881
1882             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1883             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1884             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1885             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1886             j_coord_offsetA  = DIM*jnrA;
1887             j_coord_offsetB  = DIM*jnrB;
1888             j_coord_offsetC  = DIM*jnrC;
1889             j_coord_offsetD  = DIM*jnrD;
1890
1891             /* load j atom coordinates */
1892             gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1893                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1894                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1895                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1896
1897             /* Calculate displacement vector */
1898             dx00             = _mm256_sub_pd(ix0,jx0);
1899             dy00             = _mm256_sub_pd(iy0,jy0);
1900             dz00             = _mm256_sub_pd(iz0,jz0);
1901             dx11             = _mm256_sub_pd(ix1,jx1);
1902             dy11             = _mm256_sub_pd(iy1,jy1);
1903             dz11             = _mm256_sub_pd(iz1,jz1);
1904             dx12             = _mm256_sub_pd(ix1,jx2);
1905             dy12             = _mm256_sub_pd(iy1,jy2);
1906             dz12             = _mm256_sub_pd(iz1,jz2);
1907             dx13             = _mm256_sub_pd(ix1,jx3);
1908             dy13             = _mm256_sub_pd(iy1,jy3);
1909             dz13             = _mm256_sub_pd(iz1,jz3);
1910             dx21             = _mm256_sub_pd(ix2,jx1);
1911             dy21             = _mm256_sub_pd(iy2,jy1);
1912             dz21             = _mm256_sub_pd(iz2,jz1);
1913             dx22             = _mm256_sub_pd(ix2,jx2);
1914             dy22             = _mm256_sub_pd(iy2,jy2);
1915             dz22             = _mm256_sub_pd(iz2,jz2);
1916             dx23             = _mm256_sub_pd(ix2,jx3);
1917             dy23             = _mm256_sub_pd(iy2,jy3);
1918             dz23             = _mm256_sub_pd(iz2,jz3);
1919             dx31             = _mm256_sub_pd(ix3,jx1);
1920             dy31             = _mm256_sub_pd(iy3,jy1);
1921             dz31             = _mm256_sub_pd(iz3,jz1);
1922             dx32             = _mm256_sub_pd(ix3,jx2);
1923             dy32             = _mm256_sub_pd(iy3,jy2);
1924             dz32             = _mm256_sub_pd(iz3,jz2);
1925             dx33             = _mm256_sub_pd(ix3,jx3);
1926             dy33             = _mm256_sub_pd(iy3,jy3);
1927             dz33             = _mm256_sub_pd(iz3,jz3);
1928
1929             /* Calculate squared distance and things based on it */
1930             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1931             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1932             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1933             rsq13            = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1934             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1935             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1936             rsq23            = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1937             rsq31            = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1938             rsq32            = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1939             rsq33            = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1940
1941             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1942             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1943             rinv13           = gmx_mm256_invsqrt_pd(rsq13);
1944             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1945             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1946             rinv23           = gmx_mm256_invsqrt_pd(rsq23);
1947             rinv31           = gmx_mm256_invsqrt_pd(rsq31);
1948             rinv32           = gmx_mm256_invsqrt_pd(rsq32);
1949             rinv33           = gmx_mm256_invsqrt_pd(rsq33);
1950
1951             rinvsq00         = gmx_mm256_inv_pd(rsq00);
1952             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1953             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1954             rinvsq13         = _mm256_mul_pd(rinv13,rinv13);
1955             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1956             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1957             rinvsq23         = _mm256_mul_pd(rinv23,rinv23);
1958             rinvsq31         = _mm256_mul_pd(rinv31,rinv31);
1959             rinvsq32         = _mm256_mul_pd(rinv32,rinv32);
1960             rinvsq33         = _mm256_mul_pd(rinv33,rinv33);
1961
1962             fjx0             = _mm256_setzero_pd();
1963             fjy0             = _mm256_setzero_pd();
1964             fjz0             = _mm256_setzero_pd();
1965             fjx1             = _mm256_setzero_pd();
1966             fjy1             = _mm256_setzero_pd();
1967             fjz1             = _mm256_setzero_pd();
1968             fjx2             = _mm256_setzero_pd();
1969             fjy2             = _mm256_setzero_pd();
1970             fjz2             = _mm256_setzero_pd();
1971             fjx3             = _mm256_setzero_pd();
1972             fjy3             = _mm256_setzero_pd();
1973             fjz3             = _mm256_setzero_pd();
1974
1975             /**************************
1976              * CALCULATE INTERACTIONS *
1977              **************************/
1978
1979             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1980             {
1981
1982             /* LENNARD-JONES DISPERSION/REPULSION */
1983
1984             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1985             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1986
1987             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1988
1989             fscal            = fvdw;
1990
1991             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1992
1993             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1994
1995             /* Calculate temporary vectorial force */
1996             tx               = _mm256_mul_pd(fscal,dx00);
1997             ty               = _mm256_mul_pd(fscal,dy00);
1998             tz               = _mm256_mul_pd(fscal,dz00);
1999
2000             /* Update vectorial force */
2001             fix0             = _mm256_add_pd(fix0,tx);
2002             fiy0             = _mm256_add_pd(fiy0,ty);
2003             fiz0             = _mm256_add_pd(fiz0,tz);
2004
2005             fjx0             = _mm256_add_pd(fjx0,tx);
2006             fjy0             = _mm256_add_pd(fjy0,ty);
2007             fjz0             = _mm256_add_pd(fjz0,tz);
2008
2009             }
2010
2011             /**************************
2012              * CALCULATE INTERACTIONS *
2013              **************************/
2014
2015             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2016             {
2017
2018             /* REACTION-FIELD ELECTROSTATICS */
2019             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
2020
2021             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2022
2023             fscal            = felec;
2024
2025             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2026
2027             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2028
2029             /* Calculate temporary vectorial force */
2030             tx               = _mm256_mul_pd(fscal,dx11);
2031             ty               = _mm256_mul_pd(fscal,dy11);
2032             tz               = _mm256_mul_pd(fscal,dz11);
2033
2034             /* Update vectorial force */
2035             fix1             = _mm256_add_pd(fix1,tx);
2036             fiy1             = _mm256_add_pd(fiy1,ty);
2037             fiz1             = _mm256_add_pd(fiz1,tz);
2038
2039             fjx1             = _mm256_add_pd(fjx1,tx);
2040             fjy1             = _mm256_add_pd(fjy1,ty);
2041             fjz1             = _mm256_add_pd(fjz1,tz);
2042
2043             }
2044
2045             /**************************
2046              * CALCULATE INTERACTIONS *
2047              **************************/
2048
2049             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2050             {
2051
2052             /* REACTION-FIELD ELECTROSTATICS */
2053             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2054
2055             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2056
2057             fscal            = felec;
2058
2059             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2060
2061             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2062
2063             /* Calculate temporary vectorial force */
2064             tx               = _mm256_mul_pd(fscal,dx12);
2065             ty               = _mm256_mul_pd(fscal,dy12);
2066             tz               = _mm256_mul_pd(fscal,dz12);
2067
2068             /* Update vectorial force */
2069             fix1             = _mm256_add_pd(fix1,tx);
2070             fiy1             = _mm256_add_pd(fiy1,ty);
2071             fiz1             = _mm256_add_pd(fiz1,tz);
2072
2073             fjx2             = _mm256_add_pd(fjx2,tx);
2074             fjy2             = _mm256_add_pd(fjy2,ty);
2075             fjz2             = _mm256_add_pd(fjz2,tz);
2076
2077             }
2078
2079             /**************************
2080              * CALCULATE INTERACTIONS *
2081              **************************/
2082
2083             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2084             {
2085
2086             /* REACTION-FIELD ELECTROSTATICS */
2087             felec            = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
2088
2089             cutoff_mask      = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
2090
2091             fscal            = felec;
2092
2093             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2094
2095             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2096
2097             /* Calculate temporary vectorial force */
2098             tx               = _mm256_mul_pd(fscal,dx13);
2099             ty               = _mm256_mul_pd(fscal,dy13);
2100             tz               = _mm256_mul_pd(fscal,dz13);
2101
2102             /* Update vectorial force */
2103             fix1             = _mm256_add_pd(fix1,tx);
2104             fiy1             = _mm256_add_pd(fiy1,ty);
2105             fiz1             = _mm256_add_pd(fiz1,tz);
2106
2107             fjx3             = _mm256_add_pd(fjx3,tx);
2108             fjy3             = _mm256_add_pd(fjy3,ty);
2109             fjz3             = _mm256_add_pd(fjz3,tz);
2110
2111             }
2112
2113             /**************************
2114              * CALCULATE INTERACTIONS *
2115              **************************/
2116
2117             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2118             {
2119
2120             /* REACTION-FIELD ELECTROSTATICS */
2121             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2122
2123             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2124
2125             fscal            = felec;
2126
2127             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2128
2129             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2130
2131             /* Calculate temporary vectorial force */
2132             tx               = _mm256_mul_pd(fscal,dx21);
2133             ty               = _mm256_mul_pd(fscal,dy21);
2134             tz               = _mm256_mul_pd(fscal,dz21);
2135
2136             /* Update vectorial force */
2137             fix2             = _mm256_add_pd(fix2,tx);
2138             fiy2             = _mm256_add_pd(fiy2,ty);
2139             fiz2             = _mm256_add_pd(fiz2,tz);
2140
2141             fjx1             = _mm256_add_pd(fjx1,tx);
2142             fjy1             = _mm256_add_pd(fjy1,ty);
2143             fjz1             = _mm256_add_pd(fjz1,tz);
2144
2145             }
2146
2147             /**************************
2148              * CALCULATE INTERACTIONS *
2149              **************************/
2150
2151             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2152             {
2153
2154             /* REACTION-FIELD ELECTROSTATICS */
2155             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2156
2157             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2158
2159             fscal            = felec;
2160
2161             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2162
2163             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2164
2165             /* Calculate temporary vectorial force */
2166             tx               = _mm256_mul_pd(fscal,dx22);
2167             ty               = _mm256_mul_pd(fscal,dy22);
2168             tz               = _mm256_mul_pd(fscal,dz22);
2169
2170             /* Update vectorial force */
2171             fix2             = _mm256_add_pd(fix2,tx);
2172             fiy2             = _mm256_add_pd(fiy2,ty);
2173             fiz2             = _mm256_add_pd(fiz2,tz);
2174
2175             fjx2             = _mm256_add_pd(fjx2,tx);
2176             fjy2             = _mm256_add_pd(fjy2,ty);
2177             fjz2             = _mm256_add_pd(fjz2,tz);
2178
2179             }
2180
2181             /**************************
2182              * CALCULATE INTERACTIONS *
2183              **************************/
2184
2185             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2186             {
2187
2188             /* REACTION-FIELD ELECTROSTATICS */
2189             felec            = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
2190
2191             cutoff_mask      = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
2192
2193             fscal            = felec;
2194
2195             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2196
2197             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2198
2199             /* Calculate temporary vectorial force */
2200             tx               = _mm256_mul_pd(fscal,dx23);
2201             ty               = _mm256_mul_pd(fscal,dy23);
2202             tz               = _mm256_mul_pd(fscal,dz23);
2203
2204             /* Update vectorial force */
2205             fix2             = _mm256_add_pd(fix2,tx);
2206             fiy2             = _mm256_add_pd(fiy2,ty);
2207             fiz2             = _mm256_add_pd(fiz2,tz);
2208
2209             fjx3             = _mm256_add_pd(fjx3,tx);
2210             fjy3             = _mm256_add_pd(fjy3,ty);
2211             fjz3             = _mm256_add_pd(fjz3,tz);
2212
2213             }
2214
2215             /**************************
2216              * CALCULATE INTERACTIONS *
2217              **************************/
2218
2219             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2220             {
2221
2222             /* REACTION-FIELD ELECTROSTATICS */
2223             felec            = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
2224
2225             cutoff_mask      = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
2226
2227             fscal            = felec;
2228
2229             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2230
2231             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2232
2233             /* Calculate temporary vectorial force */
2234             tx               = _mm256_mul_pd(fscal,dx31);
2235             ty               = _mm256_mul_pd(fscal,dy31);
2236             tz               = _mm256_mul_pd(fscal,dz31);
2237
2238             /* Update vectorial force */
2239             fix3             = _mm256_add_pd(fix3,tx);
2240             fiy3             = _mm256_add_pd(fiy3,ty);
2241             fiz3             = _mm256_add_pd(fiz3,tz);
2242
2243             fjx1             = _mm256_add_pd(fjx1,tx);
2244             fjy1             = _mm256_add_pd(fjy1,ty);
2245             fjz1             = _mm256_add_pd(fjz1,tz);
2246
2247             }
2248
2249             /**************************
2250              * CALCULATE INTERACTIONS *
2251              **************************/
2252
2253             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2254             {
2255
2256             /* REACTION-FIELD ELECTROSTATICS */
2257             felec            = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
2258
2259             cutoff_mask      = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
2260
2261             fscal            = felec;
2262
2263             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2264
2265             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2266
2267             /* Calculate temporary vectorial force */
2268             tx               = _mm256_mul_pd(fscal,dx32);
2269             ty               = _mm256_mul_pd(fscal,dy32);
2270             tz               = _mm256_mul_pd(fscal,dz32);
2271
2272             /* Update vectorial force */
2273             fix3             = _mm256_add_pd(fix3,tx);
2274             fiy3             = _mm256_add_pd(fiy3,ty);
2275             fiz3             = _mm256_add_pd(fiz3,tz);
2276
2277             fjx2             = _mm256_add_pd(fjx2,tx);
2278             fjy2             = _mm256_add_pd(fjy2,ty);
2279             fjz2             = _mm256_add_pd(fjz2,tz);
2280
2281             }
2282
2283             /**************************
2284              * CALCULATE INTERACTIONS *
2285              **************************/
2286
2287             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2288             {
2289
2290             /* REACTION-FIELD ELECTROSTATICS */
2291             felec            = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
2292
2293             cutoff_mask      = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2294
2295             fscal            = felec;
2296
2297             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2298
2299             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2300
2301             /* Calculate temporary vectorial force */
2302             tx               = _mm256_mul_pd(fscal,dx33);
2303             ty               = _mm256_mul_pd(fscal,dy33);
2304             tz               = _mm256_mul_pd(fscal,dz33);
2305
2306             /* Update vectorial force */
2307             fix3             = _mm256_add_pd(fix3,tx);
2308             fiy3             = _mm256_add_pd(fiy3,ty);
2309             fiz3             = _mm256_add_pd(fiz3,tz);
2310
2311             fjx3             = _mm256_add_pd(fjx3,tx);
2312             fjy3             = _mm256_add_pd(fjy3,ty);
2313             fjz3             = _mm256_add_pd(fjz3,tz);
2314
2315             }
2316
2317             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2318             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2319             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2320             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2321
2322             gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2323                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2324                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2325
2326             /* Inner loop uses 303 flops */
2327         }
2328
2329         /* End of innermost loop */
2330
2331         gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2332                                                  f+i_coord_offset,fshift+i_shift_offset);
2333
2334         /* Increment number of inner iterations */
2335         inneriter                  += j_index_end - j_index_start;
2336
2337         /* Outer loop uses 24 flops */
2338     }
2339
2340     /* Increment number of outer iterations */
2341     outeriter        += nri;
2342
2343     /* Update outer/inner flops */
2344
2345     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2346 }