src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     real *           vdwioffsetptr1;
  91     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  92     real *           vdwioffsetptr2;
  93     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  94     real *           vdwioffsetptr3;
  95     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  96     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  97     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  98     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  99     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 100     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
 101     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 102     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
 103     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 104     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 105     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 106     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 107     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 108     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 109     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 110     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 111     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 112     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 113     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 114     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 115     real             *charge;
 116     int              nvdwtype;
 117     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 118     int              *vdwtype;
 119     real             *vdwparam;
 120     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 121     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 122     __m256i          vfitab;
 123     __m128i          vfitab_lo,vfitab_hi;
 124     __m128i          ifour       = _mm_set1_epi32(4);
 125     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 126     real             *vftab;
 127     __m256           dummy_mask,cutoff_mask;
 128     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 129     __m256           one     = _mm256_set1_ps(1.0);
 130     __m256           two     = _mm256_set1_ps(2.0);
 131     x                = xx[0];
 132     f                = ff[0];
 133
 134     nri              = nlist->nri;
 135     iinr             = nlist->iinr;
 136     jindex           = nlist->jindex;
 137     jjnr             = nlist->jjnr;
 138     shiftidx         = nlist->shift;
 139     gid              = nlist->gid;
 140     shiftvec         = fr->shift_vec[0];
 141     fshift           = fr->fshift[0];
 142     facel            = _mm256_set1_ps(fr->epsfac);
 143     charge           = mdatoms->chargeA;
 144     krf              = _mm256_set1_ps(fr->ic->k_rf);
 145     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 146     crf              = _mm256_set1_ps(fr->ic->c_rf);
 147     nvdwtype         = fr->ntype;
 148     vdwparam         = fr->nbfp;
 149     vdwtype          = mdatoms->typeA;
 150
 151     vftab            = kernel_data->table_vdw->data;
 152     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 153
 154     /* Setup water-specific parameters */
 155     inr              = nlist->iinr[0];
 156     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 157     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 158     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 159     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 160
 161     jq1              = _mm256_set1_ps(charge[inr+1]);
 162     jq2              = _mm256_set1_ps(charge[inr+2]);
 163     jq3              = _mm256_set1_ps(charge[inr+3]);
 164     vdwjidx0A        = 2*vdwtype[inr+0];
 165     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 166     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 167     qq11             = _mm256_mul_ps(iq1,jq1);
 168     qq12             = _mm256_mul_ps(iq1,jq2);
 169     qq13             = _mm256_mul_ps(iq1,jq3);
 170     qq21             = _mm256_mul_ps(iq2,jq1);
 171     qq22             = _mm256_mul_ps(iq2,jq2);
 172     qq23             = _mm256_mul_ps(iq2,jq3);
 173     qq31             = _mm256_mul_ps(iq3,jq1);
 174     qq32             = _mm256_mul_ps(iq3,jq2);
 175     qq33             = _mm256_mul_ps(iq3,jq3);
 176
 177     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 178     rcutoff_scalar   = fr->rcoulomb;
 179     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 180     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 181
 182     /* Avoid stupid compiler warnings */
 183     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 184     j_coord_offsetA = 0;
 185     j_coord_offsetB = 0;
 186     j_coord_offsetC = 0;
 187     j_coord_offsetD = 0;
 188     j_coord_offsetE = 0;
 189     j_coord_offsetF = 0;
 190     j_coord_offsetG = 0;
 191     j_coord_offsetH = 0;
 192
 193     outeriter        = 0;
 194     inneriter        = 0;
 195
 196     for(iidx=0;iidx<4*DIM;iidx++)
 197     {
 198         scratch[iidx] = 0.0;
 199     }
 200
 201     /* Start outer loop over neighborlists */
 202     for(iidx=0; iidx<nri; iidx++)
 203     {
 204         /* Load shift vector for this list */
 205         i_shift_offset   = DIM*shiftidx[iidx];
 206
 207         /* Load limits for loop over neighbors */
 208         j_index_start    = jindex[iidx];
 209         j_index_end      = jindex[iidx+1];
 210
 211         /* Get outer coordinate index */
 212         inr              = iinr[iidx];
 213         i_coord_offset   = DIM*inr;
 214
 215         /* Load i particle coords and add shift vector */
 216         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 217                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 218
 219         fix0             = _mm256_setzero_ps();
 220         fiy0             = _mm256_setzero_ps();
 221         fiz0             = _mm256_setzero_ps();
 222         fix1             = _mm256_setzero_ps();
 223         fiy1             = _mm256_setzero_ps();
 224         fiz1             = _mm256_setzero_ps();
 225         fix2             = _mm256_setzero_ps();
 226         fiy2             = _mm256_setzero_ps();
 227         fiz2             = _mm256_setzero_ps();
 228         fix3             = _mm256_setzero_ps();
 229         fiy3             = _mm256_setzero_ps();
 230         fiz3             = _mm256_setzero_ps();
 231
 232         /* Reset potential sums */
 233         velecsum         = _mm256_setzero_ps();
 234         vvdwsum          = _mm256_setzero_ps();
 235
 236         /* Start inner kernel loop */
 237         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 238         {
 239
 240             /* Get j neighbor index, and coordinate index */
 241             jnrA             = jjnr[jidx];
 242             jnrB             = jjnr[jidx+1];
 243             jnrC             = jjnr[jidx+2];
 244             jnrD             = jjnr[jidx+3];
 245             jnrE             = jjnr[jidx+4];
 246             jnrF             = jjnr[jidx+5];
 247             jnrG             = jjnr[jidx+6];
 248             jnrH             = jjnr[jidx+7];
 249             j_coord_offsetA  = DIM*jnrA;
 250             j_coord_offsetB  = DIM*jnrB;
 251             j_coord_offsetC  = DIM*jnrC;
 252             j_coord_offsetD  = DIM*jnrD;
 253             j_coord_offsetE  = DIM*jnrE;
 254             j_coord_offsetF  = DIM*jnrF;
 255             j_coord_offsetG  = DIM*jnrG;
 256             j_coord_offsetH  = DIM*jnrH;
 257
 258             /* load j atom coordinates */
 259             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 260                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 261                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 262                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 263                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 264                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 265
 266             /* Calculate displacement vector */
 267             dx00             = _mm256_sub_ps(ix0,jx0);
 268             dy00             = _mm256_sub_ps(iy0,jy0);
 269             dz00             = _mm256_sub_ps(iz0,jz0);
 270             dx11             = _mm256_sub_ps(ix1,jx1);
 271             dy11             = _mm256_sub_ps(iy1,jy1);
 272             dz11             = _mm256_sub_ps(iz1,jz1);
 273             dx12             = _mm256_sub_ps(ix1,jx2);
 274             dy12             = _mm256_sub_ps(iy1,jy2);
 275             dz12             = _mm256_sub_ps(iz1,jz2);
 276             dx13             = _mm256_sub_ps(ix1,jx3);
 277             dy13             = _mm256_sub_ps(iy1,jy3);
 278             dz13             = _mm256_sub_ps(iz1,jz3);
 279             dx21             = _mm256_sub_ps(ix2,jx1);
 280             dy21             = _mm256_sub_ps(iy2,jy1);
 281             dz21             = _mm256_sub_ps(iz2,jz1);
 282             dx22             = _mm256_sub_ps(ix2,jx2);
 283             dy22             = _mm256_sub_ps(iy2,jy2);
 284             dz22             = _mm256_sub_ps(iz2,jz2);
 285             dx23             = _mm256_sub_ps(ix2,jx3);
 286             dy23             = _mm256_sub_ps(iy2,jy3);
 287             dz23             = _mm256_sub_ps(iz2,jz3);
 288             dx31             = _mm256_sub_ps(ix3,jx1);
 289             dy31             = _mm256_sub_ps(iy3,jy1);
 290             dz31             = _mm256_sub_ps(iz3,jz1);
 291             dx32             = _mm256_sub_ps(ix3,jx2);
 292             dy32             = _mm256_sub_ps(iy3,jy2);
 293             dz32             = _mm256_sub_ps(iz3,jz2);
 294             dx33             = _mm256_sub_ps(ix3,jx3);
 295             dy33             = _mm256_sub_ps(iy3,jy3);
 296             dz33             = _mm256_sub_ps(iz3,jz3);
 297
 298             /* Calculate squared distance and things based on it */
 299             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 300             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 301             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 302             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 303             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 304             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 305             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 306             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 307             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 308             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 309
 310             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 311             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 312             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 313             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 314             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 315             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 316             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 317             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 318             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 319             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 320
 321             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 322             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 323             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 324             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 325             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 326             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 327             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 328             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 329             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 330
 331             fjx0             = _mm256_setzero_ps();
 332             fjy0             = _mm256_setzero_ps();
 333             fjz0             = _mm256_setzero_ps();
 334             fjx1             = _mm256_setzero_ps();
 335             fjy1             = _mm256_setzero_ps();
 336             fjz1             = _mm256_setzero_ps();
 337             fjx2             = _mm256_setzero_ps();
 338             fjy2             = _mm256_setzero_ps();
 339             fjz2             = _mm256_setzero_ps();
 340             fjx3             = _mm256_setzero_ps();
 341             fjy3             = _mm256_setzero_ps();
 342             fjz3             = _mm256_setzero_ps();
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 349             {
 350
 351             r00              = _mm256_mul_ps(rsq00,rinv00);
 352
 353             /* Calculate table index by multiplying r with table scale and truncate to integer */
 354             rt               = _mm256_mul_ps(r00,vftabscale);
 355             vfitab           = _mm256_cvttps_epi32(rt);
 356             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 357             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 358             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 359             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 360             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 361             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 362
 363             /* CUBIC SPLINE TABLE DISPERSION */
 364             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 365                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 366             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 367                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 368             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 369                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 370             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 371                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 372             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 373             Heps             = _mm256_mul_ps(vfeps,H);
 374             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 375             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 376             vvdw6            = _mm256_mul_ps(c6_00,VV);
 377             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 378             fvdw6            = _mm256_mul_ps(c6_00,FF);
 379
 380             /* CUBIC SPLINE TABLE REPULSION */
 381             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 382             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 383             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 384                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 385             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 386                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 387             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 388                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 389             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 390                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 391             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 392             Heps             = _mm256_mul_ps(vfeps,H);
 393             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 394             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 395             vvdw12           = _mm256_mul_ps(c12_00,VV);
 396             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 397             fvdw12           = _mm256_mul_ps(c12_00,FF);
 398             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 399             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 400
 401             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 405             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 406
 407             fscal            = fvdw;
 408
 409             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = _mm256_mul_ps(fscal,dx00);
 413             ty               = _mm256_mul_ps(fscal,dy00);
 414             tz               = _mm256_mul_ps(fscal,dz00);
 415
 416             /* Update vectorial force */
 417             fix0             = _mm256_add_ps(fix0,tx);
 418             fiy0             = _mm256_add_ps(fiy0,ty);
 419             fiz0             = _mm256_add_ps(fiz0,tz);
 420
 421             fjx0             = _mm256_add_ps(fjx0,tx);
 422             fjy0             = _mm256_add_ps(fjy0,ty);
 423             fjz0             = _mm256_add_ps(fjz0,tz);
 424
 425             }
 426
 427             /**************************
 428              * CALCULATE INTERACTIONS *
 429              **************************/
 430
 431             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 432             {
 433
 434             /* REACTION-FIELD ELECTROSTATICS */
 435             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 436             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 437
 438             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 439
 440             /* Update potential sum for this i atom from the interaction with this j atom. */
 441             velec            = _mm256_and_ps(velec,cutoff_mask);
 442             velecsum         = _mm256_add_ps(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm256_mul_ps(fscal,dx11);
 450             ty               = _mm256_mul_ps(fscal,dy11);
 451             tz               = _mm256_mul_ps(fscal,dz11);
 452
 453             /* Update vectorial force */
 454             fix1             = _mm256_add_ps(fix1,tx);
 455             fiy1             = _mm256_add_ps(fiy1,ty);
 456             fiz1             = _mm256_add_ps(fiz1,tz);
 457
 458             fjx1             = _mm256_add_ps(fjx1,tx);
 459             fjy1             = _mm256_add_ps(fjy1,ty);
 460             fjz1             = _mm256_add_ps(fjz1,tz);
 461
 462             }
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 469             {
 470
 471             /* REACTION-FIELD ELECTROSTATICS */
 472             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 473             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 474
 475             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _mm256_and_ps(velec,cutoff_mask);
 479             velecsum         = _mm256_add_ps(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 484
 485             /* Calculate temporary vectorial force */
 486             tx               = _mm256_mul_ps(fscal,dx12);
 487             ty               = _mm256_mul_ps(fscal,dy12);
 488             tz               = _mm256_mul_ps(fscal,dz12);
 489
 490             /* Update vectorial force */
 491             fix1             = _mm256_add_ps(fix1,tx);
 492             fiy1             = _mm256_add_ps(fiy1,ty);
 493             fiz1             = _mm256_add_ps(fiz1,tz);
 494
 495             fjx2             = _mm256_add_ps(fjx2,tx);
 496             fjy2             = _mm256_add_ps(fjy2,ty);
 497             fjz2             = _mm256_add_ps(fjz2,tz);
 498
 499             }
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 506             {
 507
 508             /* REACTION-FIELD ELECTROSTATICS */
 509             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 510             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 511
 512             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 513
 514             /* Update potential sum for this i atom from the interaction with this j atom. */
 515             velec            = _mm256_and_ps(velec,cutoff_mask);
 516             velecsum         = _mm256_add_ps(velecsum,velec);
 517
 518             fscal            = felec;
 519
 520             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 521
 522             /* Calculate temporary vectorial force */
 523             tx               = _mm256_mul_ps(fscal,dx13);
 524             ty               = _mm256_mul_ps(fscal,dy13);
 525             tz               = _mm256_mul_ps(fscal,dz13);
 526
 527             /* Update vectorial force */
 528             fix1             = _mm256_add_ps(fix1,tx);
 529             fiy1             = _mm256_add_ps(fiy1,ty);
 530             fiz1             = _mm256_add_ps(fiz1,tz);
 531
 532             fjx3             = _mm256_add_ps(fjx3,tx);
 533             fjy3             = _mm256_add_ps(fjy3,ty);
 534             fjz3             = _mm256_add_ps(fjz3,tz);
 535
 536             }
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 543             {
 544
 545             /* REACTION-FIELD ELECTROSTATICS */
 546             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 547             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 548
 549             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velec            = _mm256_and_ps(velec,cutoff_mask);
 553             velecsum         = _mm256_add_ps(velecsum,velec);
 554
 555             fscal            = felec;
 556
 557             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 558
 559             /* Calculate temporary vectorial force */
 560             tx               = _mm256_mul_ps(fscal,dx21);
 561             ty               = _mm256_mul_ps(fscal,dy21);
 562             tz               = _mm256_mul_ps(fscal,dz21);
 563
 564             /* Update vectorial force */
 565             fix2             = _mm256_add_ps(fix2,tx);
 566             fiy2             = _mm256_add_ps(fiy2,ty);
 567             fiz2             = _mm256_add_ps(fiz2,tz);
 568
 569             fjx1             = _mm256_add_ps(fjx1,tx);
 570             fjy1             = _mm256_add_ps(fjy1,ty);
 571             fjz1             = _mm256_add_ps(fjz1,tz);
 572
 573             }
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 580             {
 581
 582             /* REACTION-FIELD ELECTROSTATICS */
 583             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 584             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 585
 586             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 587
 588             /* Update potential sum for this i atom from the interaction with this j atom. */
 589             velec            = _mm256_and_ps(velec,cutoff_mask);
 590             velecsum         = _mm256_add_ps(velecsum,velec);
 591
 592             fscal            = felec;
 593
 594             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 595
 596             /* Calculate temporary vectorial force */
 597             tx               = _mm256_mul_ps(fscal,dx22);
 598             ty               = _mm256_mul_ps(fscal,dy22);
 599             tz               = _mm256_mul_ps(fscal,dz22);
 600
 601             /* Update vectorial force */
 602             fix2             = _mm256_add_ps(fix2,tx);
 603             fiy2             = _mm256_add_ps(fiy2,ty);
 604             fiz2             = _mm256_add_ps(fiz2,tz);
 605
 606             fjx2             = _mm256_add_ps(fjx2,tx);
 607             fjy2             = _mm256_add_ps(fjy2,ty);
 608             fjz2             = _mm256_add_ps(fjz2,tz);
 609
 610             }
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 617             {
 618
 619             /* REACTION-FIELD ELECTROSTATICS */
 620             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 621             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 622
 623             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             velec            = _mm256_and_ps(velec,cutoff_mask);
 627             velecsum         = _mm256_add_ps(velecsum,velec);
 628
 629             fscal            = felec;
 630
 631             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 632
 633             /* Calculate temporary vectorial force */
 634             tx               = _mm256_mul_ps(fscal,dx23);
 635             ty               = _mm256_mul_ps(fscal,dy23);
 636             tz               = _mm256_mul_ps(fscal,dz23);
 637
 638             /* Update vectorial force */
 639             fix2             = _mm256_add_ps(fix2,tx);
 640             fiy2             = _mm256_add_ps(fiy2,ty);
 641             fiz2             = _mm256_add_ps(fiz2,tz);
 642
 643             fjx3             = _mm256_add_ps(fjx3,tx);
 644             fjy3             = _mm256_add_ps(fjy3,ty);
 645             fjz3             = _mm256_add_ps(fjz3,tz);
 646
 647             }
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 654             {
 655
 656             /* REACTION-FIELD ELECTROSTATICS */
 657             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 658             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 659
 660             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
 661
 662             /* Update potential sum for this i atom from the interaction with this j atom. */
 663             velec            = _mm256_and_ps(velec,cutoff_mask);
 664             velecsum         = _mm256_add_ps(velecsum,velec);
 665
 666             fscal            = felec;
 667
 668             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 669
 670             /* Calculate temporary vectorial force */
 671             tx               = _mm256_mul_ps(fscal,dx31);
 672             ty               = _mm256_mul_ps(fscal,dy31);
 673             tz               = _mm256_mul_ps(fscal,dz31);
 674
 675             /* Update vectorial force */
 676             fix3             = _mm256_add_ps(fix3,tx);
 677             fiy3             = _mm256_add_ps(fiy3,ty);
 678             fiz3             = _mm256_add_ps(fiz3,tz);
 679
 680             fjx1             = _mm256_add_ps(fjx1,tx);
 681             fjy1             = _mm256_add_ps(fjy1,ty);
 682             fjz1             = _mm256_add_ps(fjz1,tz);
 683
 684             }
 685
 686             /**************************
 687              * CALCULATE INTERACTIONS *
 688              **************************/
 689
 690             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 691             {
 692
 693             /* REACTION-FIELD ELECTROSTATICS */
 694             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 695             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 696
 697             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velec            = _mm256_and_ps(velec,cutoff_mask);
 701             velecsum         = _mm256_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm256_mul_ps(fscal,dx32);
 709             ty               = _mm256_mul_ps(fscal,dy32);
 710             tz               = _mm256_mul_ps(fscal,dz32);
 711
 712             /* Update vectorial force */
 713             fix3             = _mm256_add_ps(fix3,tx);
 714             fiy3             = _mm256_add_ps(fiy3,ty);
 715             fiz3             = _mm256_add_ps(fiz3,tz);
 716
 717             fjx2             = _mm256_add_ps(fjx2,tx);
 718             fjy2             = _mm256_add_ps(fjy2,ty);
 719             fjz2             = _mm256_add_ps(fjz2,tz);
 720
 721             }
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 728             {
 729
 730             /* REACTION-FIELD ELECTROSTATICS */
 731             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 732             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 733
 734             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velec            = _mm256_and_ps(velec,cutoff_mask);
 738             velecsum         = _mm256_add_ps(velecsum,velec);
 739
 740             fscal            = felec;
 741
 742             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 743
 744             /* Calculate temporary vectorial force */
 745             tx               = _mm256_mul_ps(fscal,dx33);
 746             ty               = _mm256_mul_ps(fscal,dy33);
 747             tz               = _mm256_mul_ps(fscal,dz33);
 748
 749             /* Update vectorial force */
 750             fix3             = _mm256_add_ps(fix3,tx);
 751             fiy3             = _mm256_add_ps(fiy3,ty);
 752             fiz3             = _mm256_add_ps(fiz3,tz);
 753
 754             fjx3             = _mm256_add_ps(fjx3,tx);
 755             fjy3             = _mm256_add_ps(fjy3,ty);
 756             fjz3             = _mm256_add_ps(fjz3,tz);
 757
 758             }
 759
 760             fjptrA             = f+j_coord_offsetA;
 761             fjptrB             = f+j_coord_offsetB;
 762             fjptrC             = f+j_coord_offsetC;
 763             fjptrD             = f+j_coord_offsetD;
 764             fjptrE             = f+j_coord_offsetE;
 765             fjptrF             = f+j_coord_offsetF;
 766             fjptrG             = f+j_coord_offsetG;
 767             fjptrH             = f+j_coord_offsetH;
 768
 769             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 770                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 771                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 772
 773             /* Inner loop uses 387 flops */
 774         }
 775
 776         if(jidx<j_index_end)
 777         {
 778
 779             /* Get j neighbor index, and coordinate index */
 780             jnrlistA         = jjnr[jidx];
 781             jnrlistB         = jjnr[jidx+1];
 782             jnrlistC         = jjnr[jidx+2];
 783             jnrlistD         = jjnr[jidx+3];
 784             jnrlistE         = jjnr[jidx+4];
 785             jnrlistF         = jjnr[jidx+5];
 786             jnrlistG         = jjnr[jidx+6];
 787             jnrlistH         = jjnr[jidx+7];
 788             /* Sign of each element will be negative for non-real atoms.
 789              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 790              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 791              */
 792             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 793                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 794
 795             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 796             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 797             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 798             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 799             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 800             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 801             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 802             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 803             j_coord_offsetA  = DIM*jnrA;
 804             j_coord_offsetB  = DIM*jnrB;
 805             j_coord_offsetC  = DIM*jnrC;
 806             j_coord_offsetD  = DIM*jnrD;
 807             j_coord_offsetE  = DIM*jnrE;
 808             j_coord_offsetF  = DIM*jnrF;
 809             j_coord_offsetG  = DIM*jnrG;
 810             j_coord_offsetH  = DIM*jnrH;
 811
 812             /* load j atom coordinates */
 813             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 814                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 815                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 816                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 817                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 818                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 819
 820             /* Calculate displacement vector */
 821             dx00             = _mm256_sub_ps(ix0,jx0);
 822             dy00             = _mm256_sub_ps(iy0,jy0);
 823             dz00             = _mm256_sub_ps(iz0,jz0);
 824             dx11             = _mm256_sub_ps(ix1,jx1);
 825             dy11             = _mm256_sub_ps(iy1,jy1);
 826             dz11             = _mm256_sub_ps(iz1,jz1);
 827             dx12             = _mm256_sub_ps(ix1,jx2);
 828             dy12             = _mm256_sub_ps(iy1,jy2);
 829             dz12             = _mm256_sub_ps(iz1,jz2);
 830             dx13             = _mm256_sub_ps(ix1,jx3);
 831             dy13             = _mm256_sub_ps(iy1,jy3);
 832             dz13             = _mm256_sub_ps(iz1,jz3);
 833             dx21             = _mm256_sub_ps(ix2,jx1);
 834             dy21             = _mm256_sub_ps(iy2,jy1);
 835             dz21             = _mm256_sub_ps(iz2,jz1);
 836             dx22             = _mm256_sub_ps(ix2,jx2);
 837             dy22             = _mm256_sub_ps(iy2,jy2);
 838             dz22             = _mm256_sub_ps(iz2,jz2);
 839             dx23             = _mm256_sub_ps(ix2,jx3);
 840             dy23             = _mm256_sub_ps(iy2,jy3);
 841             dz23             = _mm256_sub_ps(iz2,jz3);
 842             dx31             = _mm256_sub_ps(ix3,jx1);
 843             dy31             = _mm256_sub_ps(iy3,jy1);
 844             dz31             = _mm256_sub_ps(iz3,jz1);
 845             dx32             = _mm256_sub_ps(ix3,jx2);
 846             dy32             = _mm256_sub_ps(iy3,jy2);
 847             dz32             = _mm256_sub_ps(iz3,jz2);
 848             dx33             = _mm256_sub_ps(ix3,jx3);
 849             dy33             = _mm256_sub_ps(iy3,jy3);
 850             dz33             = _mm256_sub_ps(iz3,jz3);
 851
 852             /* Calculate squared distance and things based on it */
 853             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 854             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 855             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 856             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 857             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 858             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 859             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 860             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 861             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 862             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 863
 864             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 865             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 866             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 867             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 868             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 869             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 870             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 871             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 872             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 873             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 874
 875             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 876             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 877             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 878             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 879             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 880             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 881             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 882             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 883             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 884
 885             fjx0             = _mm256_setzero_ps();
 886             fjy0             = _mm256_setzero_ps();
 887             fjz0             = _mm256_setzero_ps();
 888             fjx1             = _mm256_setzero_ps();
 889             fjy1             = _mm256_setzero_ps();
 890             fjz1             = _mm256_setzero_ps();
 891             fjx2             = _mm256_setzero_ps();
 892             fjy2             = _mm256_setzero_ps();
 893             fjz2             = _mm256_setzero_ps();
 894             fjx3             = _mm256_setzero_ps();
 895             fjy3             = _mm256_setzero_ps();
 896             fjz3             = _mm256_setzero_ps();
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 903             {
 904
 905             r00              = _mm256_mul_ps(rsq00,rinv00);
 906             r00              = _mm256_andnot_ps(dummy_mask,r00);
 907
 908             /* Calculate table index by multiplying r with table scale and truncate to integer */
 909             rt               = _mm256_mul_ps(r00,vftabscale);
 910             vfitab           = _mm256_cvttps_epi32(rt);
 911             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 912             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 913             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 914             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 915             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 916             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 917
 918             /* CUBIC SPLINE TABLE DISPERSION */
 919             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 920                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 921             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 922                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 923             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 924                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 925             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 926                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 927             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 928             Heps             = _mm256_mul_ps(vfeps,H);
 929             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 930             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 931             vvdw6            = _mm256_mul_ps(c6_00,VV);
 932             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 933             fvdw6            = _mm256_mul_ps(c6_00,FF);
 934
 935             /* CUBIC SPLINE TABLE REPULSION */
 936             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 937             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 938             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 939                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 940             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 941                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 942             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 943                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 944             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 945                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 946             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 947             Heps             = _mm256_mul_ps(vfeps,H);
 948             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 949             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 950             vvdw12           = _mm256_mul_ps(c12_00,VV);
 951             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 952             fvdw12           = _mm256_mul_ps(c12_00,FF);
 953             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 954             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 955
 956             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 957
 958             /* Update potential sum for this i atom from the interaction with this j atom. */
 959             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 960             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 961             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 962
 963             fscal            = fvdw;
 964
 965             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 966
 967             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 968
 969             /* Calculate temporary vectorial force */
 970             tx               = _mm256_mul_ps(fscal,dx00);
 971             ty               = _mm256_mul_ps(fscal,dy00);
 972             tz               = _mm256_mul_ps(fscal,dz00);
 973
 974             /* Update vectorial force */
 975             fix0             = _mm256_add_ps(fix0,tx);
 976             fiy0             = _mm256_add_ps(fiy0,ty);
 977             fiz0             = _mm256_add_ps(fiz0,tz);
 978
 979             fjx0             = _mm256_add_ps(fjx0,tx);
 980             fjy0             = _mm256_add_ps(fjy0,ty);
 981             fjz0             = _mm256_add_ps(fjz0,tz);
 982
 983             }
 984
 985             /**************************
 986              * CALCULATE INTERACTIONS *
 987              **************************/
 988
 989             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 990             {
 991
 992             /* REACTION-FIELD ELECTROSTATICS */
 993             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 994             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 995
 996             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 997
 998             /* Update potential sum for this i atom from the interaction with this j atom. */
 999             velec            = _mm256_and_ps(velec,cutoff_mask);
1000             velec            = _mm256_andnot_ps(dummy_mask,velec);
1001             velecsum         = _mm256_add_ps(velecsum,velec);
1002
1003             fscal            = felec;
1004
1005             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1006
1007             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1008
1009             /* Calculate temporary vectorial force */
1010             tx               = _mm256_mul_ps(fscal,dx11);
1011             ty               = _mm256_mul_ps(fscal,dy11);
1012             tz               = _mm256_mul_ps(fscal,dz11);
1013
1014             /* Update vectorial force */
1015             fix1             = _mm256_add_ps(fix1,tx);
1016             fiy1             = _mm256_add_ps(fiy1,ty);
1017             fiz1             = _mm256_add_ps(fiz1,tz);
1018
1019             fjx1             = _mm256_add_ps(fjx1,tx);
1020             fjy1             = _mm256_add_ps(fjy1,ty);
1021             fjz1             = _mm256_add_ps(fjz1,tz);
1022
1023             }
1024
1025             /**************************
1026              * CALCULATE INTERACTIONS *
1027              **************************/
1028
1029             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1030             {
1031
1032             /* REACTION-FIELD ELECTROSTATICS */
1033             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
1034             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1035
1036             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1037
1038             /* Update potential sum for this i atom from the interaction with this j atom. */
1039             velec            = _mm256_and_ps(velec,cutoff_mask);
1040             velec            = _mm256_andnot_ps(dummy_mask,velec);
1041             velecsum         = _mm256_add_ps(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1046
1047             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm256_mul_ps(fscal,dx12);
1051             ty               = _mm256_mul_ps(fscal,dy12);
1052             tz               = _mm256_mul_ps(fscal,dz12);
1053
1054             /* Update vectorial force */
1055             fix1             = _mm256_add_ps(fix1,tx);
1056             fiy1             = _mm256_add_ps(fiy1,ty);
1057             fiz1             = _mm256_add_ps(fiz1,tz);
1058
1059             fjx2             = _mm256_add_ps(fjx2,tx);
1060             fjy2             = _mm256_add_ps(fjy2,ty);
1061             fjz2             = _mm256_add_ps(fjz2,tz);
1062
1063             }
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1070             {
1071
1072             /* REACTION-FIELD ELECTROSTATICS */
1073             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
1074             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1075
1076             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1077
1078             /* Update potential sum for this i atom from the interaction with this j atom. */
1079             velec            = _mm256_and_ps(velec,cutoff_mask);
1080             velec            = _mm256_andnot_ps(dummy_mask,velec);
1081             velecsum         = _mm256_add_ps(velecsum,velec);
1082
1083             fscal            = felec;
1084
1085             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1086
1087             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1088
1089             /* Calculate temporary vectorial force */
1090             tx               = _mm256_mul_ps(fscal,dx13);
1091             ty               = _mm256_mul_ps(fscal,dy13);
1092             tz               = _mm256_mul_ps(fscal,dz13);
1093
1094             /* Update vectorial force */
1095             fix1             = _mm256_add_ps(fix1,tx);
1096             fiy1             = _mm256_add_ps(fiy1,ty);
1097             fiz1             = _mm256_add_ps(fiz1,tz);
1098
1099             fjx3             = _mm256_add_ps(fjx3,tx);
1100             fjy3             = _mm256_add_ps(fjy3,ty);
1101             fjz3             = _mm256_add_ps(fjz3,tz);
1102
1103             }
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1110             {
1111
1112             /* REACTION-FIELD ELECTROSTATICS */
1113             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1114             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1115
1116             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1117
1118             /* Update potential sum for this i atom from the interaction with this j atom. */
1119             velec            = _mm256_and_ps(velec,cutoff_mask);
1120             velec            = _mm256_andnot_ps(dummy_mask,velec);
1121             velecsum         = _mm256_add_ps(velecsum,velec);
1122
1123             fscal            = felec;
1124
1125             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1126
1127             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1128
1129             /* Calculate temporary vectorial force */
1130             tx               = _mm256_mul_ps(fscal,dx21);
1131             ty               = _mm256_mul_ps(fscal,dy21);
1132             tz               = _mm256_mul_ps(fscal,dz21);
1133
1134             /* Update vectorial force */
1135             fix2             = _mm256_add_ps(fix2,tx);
1136             fiy2             = _mm256_add_ps(fiy2,ty);
1137             fiz2             = _mm256_add_ps(fiz2,tz);
1138
1139             fjx1             = _mm256_add_ps(fjx1,tx);
1140             fjy1             = _mm256_add_ps(fjy1,ty);
1141             fjz1             = _mm256_add_ps(fjz1,tz);
1142
1143             }
1144
1145             /**************************
1146              * CALCULATE INTERACTIONS *
1147              **************************/
1148
1149             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1150             {
1151
1152             /* REACTION-FIELD ELECTROSTATICS */
1153             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1154             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1155
1156             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1157
1158             /* Update potential sum for this i atom from the interaction with this j atom. */
1159             velec            = _mm256_and_ps(velec,cutoff_mask);
1160             velec            = _mm256_andnot_ps(dummy_mask,velec);
1161             velecsum         = _mm256_add_ps(velecsum,velec);
1162
1163             fscal            = felec;
1164
1165             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1166
1167             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1168
1169             /* Calculate temporary vectorial force */
1170             tx               = _mm256_mul_ps(fscal,dx22);
1171             ty               = _mm256_mul_ps(fscal,dy22);
1172             tz               = _mm256_mul_ps(fscal,dz22);
1173
1174             /* Update vectorial force */
1175             fix2             = _mm256_add_ps(fix2,tx);
1176             fiy2             = _mm256_add_ps(fiy2,ty);
1177             fiz2             = _mm256_add_ps(fiz2,tz);
1178
1179             fjx2             = _mm256_add_ps(fjx2,tx);
1180             fjy2             = _mm256_add_ps(fjy2,ty);
1181             fjz2             = _mm256_add_ps(fjz2,tz);
1182
1183             }
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1190             {
1191
1192             /* REACTION-FIELD ELECTROSTATICS */
1193             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1194             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1195
1196             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1197
1198             /* Update potential sum for this i atom from the interaction with this j atom. */
1199             velec            = _mm256_and_ps(velec,cutoff_mask);
1200             velec            = _mm256_andnot_ps(dummy_mask,velec);
1201             velecsum         = _mm256_add_ps(velecsum,velec);
1202
1203             fscal            = felec;
1204
1205             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1206
1207             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm256_mul_ps(fscal,dx23);
1211             ty               = _mm256_mul_ps(fscal,dy23);
1212             tz               = _mm256_mul_ps(fscal,dz23);
1213
1214             /* Update vectorial force */
1215             fix2             = _mm256_add_ps(fix2,tx);
1216             fiy2             = _mm256_add_ps(fiy2,ty);
1217             fiz2             = _mm256_add_ps(fiz2,tz);
1218
1219             fjx3             = _mm256_add_ps(fjx3,tx);
1220             fjy3             = _mm256_add_ps(fjy3,ty);
1221             fjz3             = _mm256_add_ps(fjz3,tz);
1222
1223             }
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1230             {
1231
1232             /* REACTION-FIELD ELECTROSTATICS */
1233             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1234             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1235
1236             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1237
1238             /* Update potential sum for this i atom from the interaction with this j atom. */
1239             velec            = _mm256_and_ps(velec,cutoff_mask);
1240             velec            = _mm256_andnot_ps(dummy_mask,velec);
1241             velecsum         = _mm256_add_ps(velecsum,velec);
1242
1243             fscal            = felec;
1244
1245             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1246
1247             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1248
1249             /* Calculate temporary vectorial force */
1250             tx               = _mm256_mul_ps(fscal,dx31);
1251             ty               = _mm256_mul_ps(fscal,dy31);
1252             tz               = _mm256_mul_ps(fscal,dz31);
1253
1254             /* Update vectorial force */
1255             fix3             = _mm256_add_ps(fix3,tx);
1256             fiy3             = _mm256_add_ps(fiy3,ty);
1257             fiz3             = _mm256_add_ps(fiz3,tz);
1258
1259             fjx1             = _mm256_add_ps(fjx1,tx);
1260             fjy1             = _mm256_add_ps(fjy1,ty);
1261             fjz1             = _mm256_add_ps(fjz1,tz);
1262
1263             }
1264
1265             /**************************
1266              * CALCULATE INTERACTIONS *
1267              **************************/
1268
1269             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1270             {
1271
1272             /* REACTION-FIELD ELECTROSTATICS */
1273             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1274             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1275
1276             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1277
1278             /* Update potential sum for this i atom from the interaction with this j atom. */
1279             velec            = _mm256_and_ps(velec,cutoff_mask);
1280             velec            = _mm256_andnot_ps(dummy_mask,velec);
1281             velecsum         = _mm256_add_ps(velecsum,velec);
1282
1283             fscal            = felec;
1284
1285             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1286
1287             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1288
1289             /* Calculate temporary vectorial force */
1290             tx               = _mm256_mul_ps(fscal,dx32);
1291             ty               = _mm256_mul_ps(fscal,dy32);
1292             tz               = _mm256_mul_ps(fscal,dz32);
1293
1294             /* Update vectorial force */
1295             fix3             = _mm256_add_ps(fix3,tx);
1296             fiy3             = _mm256_add_ps(fiy3,ty);
1297             fiz3             = _mm256_add_ps(fiz3,tz);
1298
1299             fjx2             = _mm256_add_ps(fjx2,tx);
1300             fjy2             = _mm256_add_ps(fjy2,ty);
1301             fjz2             = _mm256_add_ps(fjz2,tz);
1302
1303             }
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1310             {
1311
1312             /* REACTION-FIELD ELECTROSTATICS */
1313             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1314             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1315
1316             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1317
1318             /* Update potential sum for this i atom from the interaction with this j atom. */
1319             velec            = _mm256_and_ps(velec,cutoff_mask);
1320             velec            = _mm256_andnot_ps(dummy_mask,velec);
1321             velecsum         = _mm256_add_ps(velecsum,velec);
1322
1323             fscal            = felec;
1324
1325             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1326
1327             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1328
1329             /* Calculate temporary vectorial force */
1330             tx               = _mm256_mul_ps(fscal,dx33);
1331             ty               = _mm256_mul_ps(fscal,dy33);
1332             tz               = _mm256_mul_ps(fscal,dz33);
1333
1334             /* Update vectorial force */
1335             fix3             = _mm256_add_ps(fix3,tx);
1336             fiy3             = _mm256_add_ps(fiy3,ty);
1337             fiz3             = _mm256_add_ps(fiz3,tz);
1338
1339             fjx3             = _mm256_add_ps(fjx3,tx);
1340             fjy3             = _mm256_add_ps(fjy3,ty);
1341             fjz3             = _mm256_add_ps(fjz3,tz);
1342
1343             }
1344
1345             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1346             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1347             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1348             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1349             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1350             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1351             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1352             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1353
1354             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1355                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1356                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1357
1358             /* Inner loop uses 388 flops */
1359         }
1360
1361         /* End of innermost loop */
1362
1363         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1364                                                  f+i_coord_offset,fshift+i_shift_offset);
1365
1366         ggid                        = gid[iidx];
1367         /* Update potential energies */
1368         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1369         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1370
1371         /* Increment number of inner iterations */
1372         inneriter                  += j_index_end - j_index_start;
1373
1374         /* Outer loop uses 26 flops */
1375     }
1376
1377     /* Increment number of outer iterations */
1378     outeriter        += nri;
1379
1380     /* Update outer/inner flops */
1381
1382     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*388);
1383 }
1384 /*
1385  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_256_single
1386  * Electrostatics interaction: ReactionField
1387  * VdW interaction:            CubicSplineTable
1388  * Geometry:                   Water4-Water4
1389  * Calculate force/pot:        Force
1390  */
1391 void
1392 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_256_single
1393                     (t_nblist                    * gmx_restrict       nlist,
1394                      rvec                        * gmx_restrict          xx,
1395                      rvec                        * gmx_restrict          ff,
1396                      t_forcerec                  * gmx_restrict          fr,
1397                      t_mdatoms                   * gmx_restrict     mdatoms,
1398                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1399                      t_nrnb                      * gmx_restrict        nrnb)
1400 {
1401     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1402      * just 0 for non-waters.
1403      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1404      * jnr indices corresponding to data put in the four positions in the SIMD register.
1405      */
1406     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1407     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1408     int              jnrA,jnrB,jnrC,jnrD;
1409     int              jnrE,jnrF,jnrG,jnrH;
1410     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1411     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1412     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1413     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1414     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1415     real             rcutoff_scalar;
1416     real             *shiftvec,*fshift,*x,*f;
1417     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1418     real             scratch[4*DIM];
1419     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1420     real *           vdwioffsetptr0;
1421     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1422     real *           vdwioffsetptr1;
1423     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1424     real *           vdwioffsetptr2;
1425     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1426     real *           vdwioffsetptr3;
1427     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1428     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1429     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1430     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1431     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1432     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1433     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1434     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1435     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1436     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1437     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1438     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1439     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1440     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1441     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1442     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1443     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1444     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1445     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1446     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1447     real             *charge;
1448     int              nvdwtype;
1449     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1450     int              *vdwtype;
1451     real             *vdwparam;
1452     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1453     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1454     __m256i          vfitab;
1455     __m128i          vfitab_lo,vfitab_hi;
1456     __m128i          ifour       = _mm_set1_epi32(4);
1457     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1458     real             *vftab;
1459     __m256           dummy_mask,cutoff_mask;
1460     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1461     __m256           one     = _mm256_set1_ps(1.0);
1462     __m256           two     = _mm256_set1_ps(2.0);
1463     x                = xx[0];
1464     f                = ff[0];
1465
1466     nri              = nlist->nri;
1467     iinr             = nlist->iinr;
1468     jindex           = nlist->jindex;
1469     jjnr             = nlist->jjnr;
1470     shiftidx         = nlist->shift;
1471     gid              = nlist->gid;
1472     shiftvec         = fr->shift_vec[0];
1473     fshift           = fr->fshift[0];
1474     facel            = _mm256_set1_ps(fr->epsfac);
1475     charge           = mdatoms->chargeA;
1476     krf              = _mm256_set1_ps(fr->ic->k_rf);
1477     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1478     crf              = _mm256_set1_ps(fr->ic->c_rf);
1479     nvdwtype         = fr->ntype;
1480     vdwparam         = fr->nbfp;
1481     vdwtype          = mdatoms->typeA;
1482
1483     vftab            = kernel_data->table_vdw->data;
1484     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
1485
1486     /* Setup water-specific parameters */
1487     inr              = nlist->iinr[0];
1488     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1489     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1490     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1491     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1492
1493     jq1              = _mm256_set1_ps(charge[inr+1]);
1494     jq2              = _mm256_set1_ps(charge[inr+2]);
1495     jq3              = _mm256_set1_ps(charge[inr+3]);
1496     vdwjidx0A        = 2*vdwtype[inr+0];
1497     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1498     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1499     qq11             = _mm256_mul_ps(iq1,jq1);
1500     qq12             = _mm256_mul_ps(iq1,jq2);
1501     qq13             = _mm256_mul_ps(iq1,jq3);
1502     qq21             = _mm256_mul_ps(iq2,jq1);
1503     qq22             = _mm256_mul_ps(iq2,jq2);
1504     qq23             = _mm256_mul_ps(iq2,jq3);
1505     qq31             = _mm256_mul_ps(iq3,jq1);
1506     qq32             = _mm256_mul_ps(iq3,jq2);
1507     qq33             = _mm256_mul_ps(iq3,jq3);
1508
1509     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1510     rcutoff_scalar   = fr->rcoulomb;
1511     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1512     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1513
1514     /* Avoid stupid compiler warnings */
1515     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1516     j_coord_offsetA = 0;
1517     j_coord_offsetB = 0;
1518     j_coord_offsetC = 0;
1519     j_coord_offsetD = 0;
1520     j_coord_offsetE = 0;
1521     j_coord_offsetF = 0;
1522     j_coord_offsetG = 0;
1523     j_coord_offsetH = 0;
1524
1525     outeriter        = 0;
1526     inneriter        = 0;
1527
1528     for(iidx=0;iidx<4*DIM;iidx++)
1529     {
1530         scratch[iidx] = 0.0;
1531     }
1532
1533     /* Start outer loop over neighborlists */
1534     for(iidx=0; iidx<nri; iidx++)
1535     {
1536         /* Load shift vector for this list */
1537         i_shift_offset   = DIM*shiftidx[iidx];
1538
1539         /* Load limits for loop over neighbors */
1540         j_index_start    = jindex[iidx];
1541         j_index_end      = jindex[iidx+1];
1542
1543         /* Get outer coordinate index */
1544         inr              = iinr[iidx];
1545         i_coord_offset   = DIM*inr;
1546
1547         /* Load i particle coords and add shift vector */
1548         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1549                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1550
1551         fix0             = _mm256_setzero_ps();
1552         fiy0             = _mm256_setzero_ps();
1553         fiz0             = _mm256_setzero_ps();
1554         fix1             = _mm256_setzero_ps();
1555         fiy1             = _mm256_setzero_ps();
1556         fiz1             = _mm256_setzero_ps();
1557         fix2             = _mm256_setzero_ps();
1558         fiy2             = _mm256_setzero_ps();
1559         fiz2             = _mm256_setzero_ps();
1560         fix3             = _mm256_setzero_ps();
1561         fiy3             = _mm256_setzero_ps();
1562         fiz3             = _mm256_setzero_ps();
1563
1564         /* Start inner kernel loop */
1565         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1566         {
1567
1568             /* Get j neighbor index, and coordinate index */
1569             jnrA             = jjnr[jidx];
1570             jnrB             = jjnr[jidx+1];
1571             jnrC             = jjnr[jidx+2];
1572             jnrD             = jjnr[jidx+3];
1573             jnrE             = jjnr[jidx+4];
1574             jnrF             = jjnr[jidx+5];
1575             jnrG             = jjnr[jidx+6];
1576             jnrH             = jjnr[jidx+7];
1577             j_coord_offsetA  = DIM*jnrA;
1578             j_coord_offsetB  = DIM*jnrB;
1579             j_coord_offsetC  = DIM*jnrC;
1580             j_coord_offsetD  = DIM*jnrD;
1581             j_coord_offsetE  = DIM*jnrE;
1582             j_coord_offsetF  = DIM*jnrF;
1583             j_coord_offsetG  = DIM*jnrG;
1584             j_coord_offsetH  = DIM*jnrH;
1585
1586             /* load j atom coordinates */
1587             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1588                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1589                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1590                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1591                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1592                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1593
1594             /* Calculate displacement vector */
1595             dx00             = _mm256_sub_ps(ix0,jx0);
1596             dy00             = _mm256_sub_ps(iy0,jy0);
1597             dz00             = _mm256_sub_ps(iz0,jz0);
1598             dx11             = _mm256_sub_ps(ix1,jx1);
1599             dy11             = _mm256_sub_ps(iy1,jy1);
1600             dz11             = _mm256_sub_ps(iz1,jz1);
1601             dx12             = _mm256_sub_ps(ix1,jx2);
1602             dy12             = _mm256_sub_ps(iy1,jy2);
1603             dz12             = _mm256_sub_ps(iz1,jz2);
1604             dx13             = _mm256_sub_ps(ix1,jx3);
1605             dy13             = _mm256_sub_ps(iy1,jy3);
1606             dz13             = _mm256_sub_ps(iz1,jz3);
1607             dx21             = _mm256_sub_ps(ix2,jx1);
1608             dy21             = _mm256_sub_ps(iy2,jy1);
1609             dz21             = _mm256_sub_ps(iz2,jz1);
1610             dx22             = _mm256_sub_ps(ix2,jx2);
1611             dy22             = _mm256_sub_ps(iy2,jy2);
1612             dz22             = _mm256_sub_ps(iz2,jz2);
1613             dx23             = _mm256_sub_ps(ix2,jx3);
1614             dy23             = _mm256_sub_ps(iy2,jy3);
1615             dz23             = _mm256_sub_ps(iz2,jz3);
1616             dx31             = _mm256_sub_ps(ix3,jx1);
1617             dy31             = _mm256_sub_ps(iy3,jy1);
1618             dz31             = _mm256_sub_ps(iz3,jz1);
1619             dx32             = _mm256_sub_ps(ix3,jx2);
1620             dy32             = _mm256_sub_ps(iy3,jy2);
1621             dz32             = _mm256_sub_ps(iz3,jz2);
1622             dx33             = _mm256_sub_ps(ix3,jx3);
1623             dy33             = _mm256_sub_ps(iy3,jy3);
1624             dz33             = _mm256_sub_ps(iz3,jz3);
1625
1626             /* Calculate squared distance and things based on it */
1627             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1628             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1629             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1630             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1631             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1632             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1633             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1634             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1635             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1636             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1637
1638             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1639             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1640             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1641             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1642             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1643             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1644             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1645             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1646             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1647             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1648
1649             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1650             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1651             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1652             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1653             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1654             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1655             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1656             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1657             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1658
1659             fjx0             = _mm256_setzero_ps();
1660             fjy0             = _mm256_setzero_ps();
1661             fjz0             = _mm256_setzero_ps();
1662             fjx1             = _mm256_setzero_ps();
1663             fjy1             = _mm256_setzero_ps();
1664             fjz1             = _mm256_setzero_ps();
1665             fjx2             = _mm256_setzero_ps();
1666             fjy2             = _mm256_setzero_ps();
1667             fjz2             = _mm256_setzero_ps();
1668             fjx3             = _mm256_setzero_ps();
1669             fjy3             = _mm256_setzero_ps();
1670             fjz3             = _mm256_setzero_ps();
1671
1672             /**************************
1673              * CALCULATE INTERACTIONS *
1674              **************************/
1675
1676             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1677             {
1678
1679             r00              = _mm256_mul_ps(rsq00,rinv00);
1680
1681             /* Calculate table index by multiplying r with table scale and truncate to integer */
1682             rt               = _mm256_mul_ps(r00,vftabscale);
1683             vfitab           = _mm256_cvttps_epi32(rt);
1684             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1685             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1686             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1687             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1688             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1689             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1690
1691             /* CUBIC SPLINE TABLE DISPERSION */
1692             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1693                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1694             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1695                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1696             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1697                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1698             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1699                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1700             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1701             Heps             = _mm256_mul_ps(vfeps,H);
1702             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1703             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1704             fvdw6            = _mm256_mul_ps(c6_00,FF);
1705
1706             /* CUBIC SPLINE TABLE REPULSION */
1707             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1708             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1709             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1710                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1711             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1712                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1713             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1714                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1715             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1716                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1717             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1718             Heps             = _mm256_mul_ps(vfeps,H);
1719             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1720             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1721             fvdw12           = _mm256_mul_ps(c12_00,FF);
1722             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1723
1724             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1725
1726             fscal            = fvdw;
1727
1728             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1729
1730             /* Calculate temporary vectorial force */
1731             tx               = _mm256_mul_ps(fscal,dx00);
1732             ty               = _mm256_mul_ps(fscal,dy00);
1733             tz               = _mm256_mul_ps(fscal,dz00);
1734
1735             /* Update vectorial force */
1736             fix0             = _mm256_add_ps(fix0,tx);
1737             fiy0             = _mm256_add_ps(fiy0,ty);
1738             fiz0             = _mm256_add_ps(fiz0,tz);
1739
1740             fjx0             = _mm256_add_ps(fjx0,tx);
1741             fjy0             = _mm256_add_ps(fjy0,ty);
1742             fjz0             = _mm256_add_ps(fjz0,tz);
1743
1744             }
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1751             {
1752
1753             /* REACTION-FIELD ELECTROSTATICS */
1754             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1755
1756             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1757
1758             fscal            = felec;
1759
1760             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1761
1762             /* Calculate temporary vectorial force */
1763             tx               = _mm256_mul_ps(fscal,dx11);
1764             ty               = _mm256_mul_ps(fscal,dy11);
1765             tz               = _mm256_mul_ps(fscal,dz11);
1766
1767             /* Update vectorial force */
1768             fix1             = _mm256_add_ps(fix1,tx);
1769             fiy1             = _mm256_add_ps(fiy1,ty);
1770             fiz1             = _mm256_add_ps(fiz1,tz);
1771
1772             fjx1             = _mm256_add_ps(fjx1,tx);
1773             fjy1             = _mm256_add_ps(fjy1,ty);
1774             fjz1             = _mm256_add_ps(fjz1,tz);
1775
1776             }
1777
1778             /**************************
1779              * CALCULATE INTERACTIONS *
1780              **************************/
1781
1782             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1783             {
1784
1785             /* REACTION-FIELD ELECTROSTATICS */
1786             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1787
1788             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1789
1790             fscal            = felec;
1791
1792             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1793
1794             /* Calculate temporary vectorial force */
1795             tx               = _mm256_mul_ps(fscal,dx12);
1796             ty               = _mm256_mul_ps(fscal,dy12);
1797             tz               = _mm256_mul_ps(fscal,dz12);
1798
1799             /* Update vectorial force */
1800             fix1             = _mm256_add_ps(fix1,tx);
1801             fiy1             = _mm256_add_ps(fiy1,ty);
1802             fiz1             = _mm256_add_ps(fiz1,tz);
1803
1804             fjx2             = _mm256_add_ps(fjx2,tx);
1805             fjy2             = _mm256_add_ps(fjy2,ty);
1806             fjz2             = _mm256_add_ps(fjz2,tz);
1807
1808             }
1809
1810             /**************************
1811              * CALCULATE INTERACTIONS *
1812              **************************/
1813
1814             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1815             {
1816
1817             /* REACTION-FIELD ELECTROSTATICS */
1818             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1819
1820             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1821
1822             fscal            = felec;
1823
1824             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1825
1826             /* Calculate temporary vectorial force */
1827             tx               = _mm256_mul_ps(fscal,dx13);
1828             ty               = _mm256_mul_ps(fscal,dy13);
1829             tz               = _mm256_mul_ps(fscal,dz13);
1830
1831             /* Update vectorial force */
1832             fix1             = _mm256_add_ps(fix1,tx);
1833             fiy1             = _mm256_add_ps(fiy1,ty);
1834             fiz1             = _mm256_add_ps(fiz1,tz);
1835
1836             fjx3             = _mm256_add_ps(fjx3,tx);
1837             fjy3             = _mm256_add_ps(fjy3,ty);
1838             fjz3             = _mm256_add_ps(fjz3,tz);
1839
1840             }
1841
1842             /**************************
1843              * CALCULATE INTERACTIONS *
1844              **************************/
1845
1846             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1847             {
1848
1849             /* REACTION-FIELD ELECTROSTATICS */
1850             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1851
1852             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1853
1854             fscal            = felec;
1855
1856             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1857
1858             /* Calculate temporary vectorial force */
1859             tx               = _mm256_mul_ps(fscal,dx21);
1860             ty               = _mm256_mul_ps(fscal,dy21);
1861             tz               = _mm256_mul_ps(fscal,dz21);
1862
1863             /* Update vectorial force */
1864             fix2             = _mm256_add_ps(fix2,tx);
1865             fiy2             = _mm256_add_ps(fiy2,ty);
1866             fiz2             = _mm256_add_ps(fiz2,tz);
1867
1868             fjx1             = _mm256_add_ps(fjx1,tx);
1869             fjy1             = _mm256_add_ps(fjy1,ty);
1870             fjz1             = _mm256_add_ps(fjz1,tz);
1871
1872             }
1873
1874             /**************************
1875              * CALCULATE INTERACTIONS *
1876              **************************/
1877
1878             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1879             {
1880
1881             /* REACTION-FIELD ELECTROSTATICS */
1882             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1883
1884             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1885
1886             fscal            = felec;
1887
1888             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1889
1890             /* Calculate temporary vectorial force */
1891             tx               = _mm256_mul_ps(fscal,dx22);
1892             ty               = _mm256_mul_ps(fscal,dy22);
1893             tz               = _mm256_mul_ps(fscal,dz22);
1894
1895             /* Update vectorial force */
1896             fix2             = _mm256_add_ps(fix2,tx);
1897             fiy2             = _mm256_add_ps(fiy2,ty);
1898             fiz2             = _mm256_add_ps(fiz2,tz);
1899
1900             fjx2             = _mm256_add_ps(fjx2,tx);
1901             fjy2             = _mm256_add_ps(fjy2,ty);
1902             fjz2             = _mm256_add_ps(fjz2,tz);
1903
1904             }
1905
1906             /**************************
1907              * CALCULATE INTERACTIONS *
1908              **************************/
1909
1910             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1911             {
1912
1913             /* REACTION-FIELD ELECTROSTATICS */
1914             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1915
1916             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1917
1918             fscal            = felec;
1919
1920             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1921
1922             /* Calculate temporary vectorial force */
1923             tx               = _mm256_mul_ps(fscal,dx23);
1924             ty               = _mm256_mul_ps(fscal,dy23);
1925             tz               = _mm256_mul_ps(fscal,dz23);
1926
1927             /* Update vectorial force */
1928             fix2             = _mm256_add_ps(fix2,tx);
1929             fiy2             = _mm256_add_ps(fiy2,ty);
1930             fiz2             = _mm256_add_ps(fiz2,tz);
1931
1932             fjx3             = _mm256_add_ps(fjx3,tx);
1933             fjy3             = _mm256_add_ps(fjy3,ty);
1934             fjz3             = _mm256_add_ps(fjz3,tz);
1935
1936             }
1937
1938             /**************************
1939              * CALCULATE INTERACTIONS *
1940              **************************/
1941
1942             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1943             {
1944
1945             /* REACTION-FIELD ELECTROSTATICS */
1946             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1947
1948             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1949
1950             fscal            = felec;
1951
1952             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1953
1954             /* Calculate temporary vectorial force */
1955             tx               = _mm256_mul_ps(fscal,dx31);
1956             ty               = _mm256_mul_ps(fscal,dy31);
1957             tz               = _mm256_mul_ps(fscal,dz31);
1958
1959             /* Update vectorial force */
1960             fix3             = _mm256_add_ps(fix3,tx);
1961             fiy3             = _mm256_add_ps(fiy3,ty);
1962             fiz3             = _mm256_add_ps(fiz3,tz);
1963
1964             fjx1             = _mm256_add_ps(fjx1,tx);
1965             fjy1             = _mm256_add_ps(fjy1,ty);
1966             fjz1             = _mm256_add_ps(fjz1,tz);
1967
1968             }
1969
1970             /**************************
1971              * CALCULATE INTERACTIONS *
1972              **************************/
1973
1974             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1975             {
1976
1977             /* REACTION-FIELD ELECTROSTATICS */
1978             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1979
1980             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1981
1982             fscal            = felec;
1983
1984             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1985
1986             /* Calculate temporary vectorial force */
1987             tx               = _mm256_mul_ps(fscal,dx32);
1988             ty               = _mm256_mul_ps(fscal,dy32);
1989             tz               = _mm256_mul_ps(fscal,dz32);
1990
1991             /* Update vectorial force */
1992             fix3             = _mm256_add_ps(fix3,tx);
1993             fiy3             = _mm256_add_ps(fiy3,ty);
1994             fiz3             = _mm256_add_ps(fiz3,tz);
1995
1996             fjx2             = _mm256_add_ps(fjx2,tx);
1997             fjy2             = _mm256_add_ps(fjy2,ty);
1998             fjz2             = _mm256_add_ps(fjz2,tz);
1999
2000             }
2001
2002             /**************************
2003              * CALCULATE INTERACTIONS *
2004              **************************/
2005
2006             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2007             {
2008
2009             /* REACTION-FIELD ELECTROSTATICS */
2010             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2011
2012             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2013
2014             fscal            = felec;
2015
2016             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2017
2018             /* Calculate temporary vectorial force */
2019             tx               = _mm256_mul_ps(fscal,dx33);
2020             ty               = _mm256_mul_ps(fscal,dy33);
2021             tz               = _mm256_mul_ps(fscal,dz33);
2022
2023             /* Update vectorial force */
2024             fix3             = _mm256_add_ps(fix3,tx);
2025             fiy3             = _mm256_add_ps(fiy3,ty);
2026             fiz3             = _mm256_add_ps(fiz3,tz);
2027
2028             fjx3             = _mm256_add_ps(fjx3,tx);
2029             fjy3             = _mm256_add_ps(fjy3,ty);
2030             fjz3             = _mm256_add_ps(fjz3,tz);
2031
2032             }
2033
2034             fjptrA             = f+j_coord_offsetA;
2035             fjptrB             = f+j_coord_offsetB;
2036             fjptrC             = f+j_coord_offsetC;
2037             fjptrD             = f+j_coord_offsetD;
2038             fjptrE             = f+j_coord_offsetE;
2039             fjptrF             = f+j_coord_offsetF;
2040             fjptrG             = f+j_coord_offsetG;
2041             fjptrH             = f+j_coord_offsetH;
2042
2043             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2044                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2045                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2046
2047             /* Inner loop uses 324 flops */
2048         }
2049
2050         if(jidx<j_index_end)
2051         {
2052
2053             /* Get j neighbor index, and coordinate index */
2054             jnrlistA         = jjnr[jidx];
2055             jnrlistB         = jjnr[jidx+1];
2056             jnrlistC         = jjnr[jidx+2];
2057             jnrlistD         = jjnr[jidx+3];
2058             jnrlistE         = jjnr[jidx+4];
2059             jnrlistF         = jjnr[jidx+5];
2060             jnrlistG         = jjnr[jidx+6];
2061             jnrlistH         = jjnr[jidx+7];
2062             /* Sign of each element will be negative for non-real atoms.
2063              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2064              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2065              */
2066             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2067                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2068
2069             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2070             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2071             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2072             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2073             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
2074             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
2075             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
2076             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
2077             j_coord_offsetA  = DIM*jnrA;
2078             j_coord_offsetB  = DIM*jnrB;
2079             j_coord_offsetC  = DIM*jnrC;
2080             j_coord_offsetD  = DIM*jnrD;
2081             j_coord_offsetE  = DIM*jnrE;
2082             j_coord_offsetF  = DIM*jnrF;
2083             j_coord_offsetG  = DIM*jnrG;
2084             j_coord_offsetH  = DIM*jnrH;
2085
2086             /* load j atom coordinates */
2087             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2088                                                  x+j_coord_offsetC,x+j_coord_offsetD,
2089                                                  x+j_coord_offsetE,x+j_coord_offsetF,
2090                                                  x+j_coord_offsetG,x+j_coord_offsetH,
2091                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2092                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
2093
2094             /* Calculate displacement vector */
2095             dx00             = _mm256_sub_ps(ix0,jx0);
2096             dy00             = _mm256_sub_ps(iy0,jy0);
2097             dz00             = _mm256_sub_ps(iz0,jz0);
2098             dx11             = _mm256_sub_ps(ix1,jx1);
2099             dy11             = _mm256_sub_ps(iy1,jy1);
2100             dz11             = _mm256_sub_ps(iz1,jz1);
2101             dx12             = _mm256_sub_ps(ix1,jx2);
2102             dy12             = _mm256_sub_ps(iy1,jy2);
2103             dz12             = _mm256_sub_ps(iz1,jz2);
2104             dx13             = _mm256_sub_ps(ix1,jx3);
2105             dy13             = _mm256_sub_ps(iy1,jy3);
2106             dz13             = _mm256_sub_ps(iz1,jz3);
2107             dx21             = _mm256_sub_ps(ix2,jx1);
2108             dy21             = _mm256_sub_ps(iy2,jy1);
2109             dz21             = _mm256_sub_ps(iz2,jz1);
2110             dx22             = _mm256_sub_ps(ix2,jx2);
2111             dy22             = _mm256_sub_ps(iy2,jy2);
2112             dz22             = _mm256_sub_ps(iz2,jz2);
2113             dx23             = _mm256_sub_ps(ix2,jx3);
2114             dy23             = _mm256_sub_ps(iy2,jy3);
2115             dz23             = _mm256_sub_ps(iz2,jz3);
2116             dx31             = _mm256_sub_ps(ix3,jx1);
2117             dy31             = _mm256_sub_ps(iy3,jy1);
2118             dz31             = _mm256_sub_ps(iz3,jz1);
2119             dx32             = _mm256_sub_ps(ix3,jx2);
2120             dy32             = _mm256_sub_ps(iy3,jy2);
2121             dz32             = _mm256_sub_ps(iz3,jz2);
2122             dx33             = _mm256_sub_ps(ix3,jx3);
2123             dy33             = _mm256_sub_ps(iy3,jy3);
2124             dz33             = _mm256_sub_ps(iz3,jz3);
2125
2126             /* Calculate squared distance and things based on it */
2127             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2128             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2129             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2130             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2131             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2132             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2133             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2134             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2135             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2136             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2137
2138             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
2139             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
2140             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
2141             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
2142             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
2143             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
2144             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
2145             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
2146             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
2147             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
2148
2149             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
2150             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
2151             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
2152             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
2153             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
2154             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
2155             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
2156             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
2157             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
2158
2159             fjx0             = _mm256_setzero_ps();
2160             fjy0             = _mm256_setzero_ps();
2161             fjz0             = _mm256_setzero_ps();
2162             fjx1             = _mm256_setzero_ps();
2163             fjy1             = _mm256_setzero_ps();
2164             fjz1             = _mm256_setzero_ps();
2165             fjx2             = _mm256_setzero_ps();
2166             fjy2             = _mm256_setzero_ps();
2167             fjz2             = _mm256_setzero_ps();
2168             fjx3             = _mm256_setzero_ps();
2169             fjy3             = _mm256_setzero_ps();
2170             fjz3             = _mm256_setzero_ps();
2171
2172             /**************************
2173              * CALCULATE INTERACTIONS *
2174              **************************/
2175
2176             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2177             {
2178
2179             r00              = _mm256_mul_ps(rsq00,rinv00);
2180             r00              = _mm256_andnot_ps(dummy_mask,r00);
2181
2182             /* Calculate table index by multiplying r with table scale and truncate to integer */
2183             rt               = _mm256_mul_ps(r00,vftabscale);
2184             vfitab           = _mm256_cvttps_epi32(rt);
2185             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2186             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2187             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
2188             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
2189             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
2190             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
2191
2192             /* CUBIC SPLINE TABLE DISPERSION */
2193             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2194                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2195             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2196                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2197             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2198                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2199             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2200                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2201             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2202             Heps             = _mm256_mul_ps(vfeps,H);
2203             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2204             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2205             fvdw6            = _mm256_mul_ps(c6_00,FF);
2206
2207             /* CUBIC SPLINE TABLE REPULSION */
2208             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
2209             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
2210             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2211                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2212             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2213                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2214             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2215                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2216             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2217                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2218             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2219             Heps             = _mm256_mul_ps(vfeps,H);
2220             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2221             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2222             fvdw12           = _mm256_mul_ps(c12_00,FF);
2223             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2224
2225             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2226
2227             fscal            = fvdw;
2228
2229             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2230
2231             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2232
2233             /* Calculate temporary vectorial force */
2234             tx               = _mm256_mul_ps(fscal,dx00);
2235             ty               = _mm256_mul_ps(fscal,dy00);
2236             tz               = _mm256_mul_ps(fscal,dz00);
2237
2238             /* Update vectorial force */
2239             fix0             = _mm256_add_ps(fix0,tx);
2240             fiy0             = _mm256_add_ps(fiy0,ty);
2241             fiz0             = _mm256_add_ps(fiz0,tz);
2242
2243             fjx0             = _mm256_add_ps(fjx0,tx);
2244             fjy0             = _mm256_add_ps(fjy0,ty);
2245             fjz0             = _mm256_add_ps(fjz0,tz);
2246
2247             }
2248
2249             /**************************
2250              * CALCULATE INTERACTIONS *
2251              **************************/
2252
2253             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2254             {
2255
2256             /* REACTION-FIELD ELECTROSTATICS */
2257             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2258
2259             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2260
2261             fscal            = felec;
2262
2263             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2264
2265             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2266
2267             /* Calculate temporary vectorial force */
2268             tx               = _mm256_mul_ps(fscal,dx11);
2269             ty               = _mm256_mul_ps(fscal,dy11);
2270             tz               = _mm256_mul_ps(fscal,dz11);
2271
2272             /* Update vectorial force */
2273             fix1             = _mm256_add_ps(fix1,tx);
2274             fiy1             = _mm256_add_ps(fiy1,ty);
2275             fiz1             = _mm256_add_ps(fiz1,tz);
2276
2277             fjx1             = _mm256_add_ps(fjx1,tx);
2278             fjy1             = _mm256_add_ps(fjy1,ty);
2279             fjz1             = _mm256_add_ps(fjz1,tz);
2280
2281             }
2282
2283             /**************************
2284              * CALCULATE INTERACTIONS *
2285              **************************/
2286
2287             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2288             {
2289
2290             /* REACTION-FIELD ELECTROSTATICS */
2291             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2292
2293             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2294
2295             fscal            = felec;
2296
2297             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2298
2299             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2300
2301             /* Calculate temporary vectorial force */
2302             tx               = _mm256_mul_ps(fscal,dx12);
2303             ty               = _mm256_mul_ps(fscal,dy12);
2304             tz               = _mm256_mul_ps(fscal,dz12);
2305
2306             /* Update vectorial force */
2307             fix1             = _mm256_add_ps(fix1,tx);
2308             fiy1             = _mm256_add_ps(fiy1,ty);
2309             fiz1             = _mm256_add_ps(fiz1,tz);
2310
2311             fjx2             = _mm256_add_ps(fjx2,tx);
2312             fjy2             = _mm256_add_ps(fjy2,ty);
2313             fjz2             = _mm256_add_ps(fjz2,tz);
2314
2315             }
2316
2317             /**************************
2318              * CALCULATE INTERACTIONS *
2319              **************************/
2320
2321             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2322             {
2323
2324             /* REACTION-FIELD ELECTROSTATICS */
2325             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
2326
2327             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
2328
2329             fscal            = felec;
2330
2331             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2332
2333             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2334
2335             /* Calculate temporary vectorial force */
2336             tx               = _mm256_mul_ps(fscal,dx13);
2337             ty               = _mm256_mul_ps(fscal,dy13);
2338             tz               = _mm256_mul_ps(fscal,dz13);
2339
2340             /* Update vectorial force */
2341             fix1             = _mm256_add_ps(fix1,tx);
2342             fiy1             = _mm256_add_ps(fiy1,ty);
2343             fiz1             = _mm256_add_ps(fiz1,tz);
2344
2345             fjx3             = _mm256_add_ps(fjx3,tx);
2346             fjy3             = _mm256_add_ps(fjy3,ty);
2347             fjz3             = _mm256_add_ps(fjz3,tz);
2348
2349             }
2350
2351             /**************************
2352              * CALCULATE INTERACTIONS *
2353              **************************/
2354
2355             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2356             {
2357
2358             /* REACTION-FIELD ELECTROSTATICS */
2359             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2360
2361             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2362
2363             fscal            = felec;
2364
2365             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2366
2367             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2368
2369             /* Calculate temporary vectorial force */
2370             tx               = _mm256_mul_ps(fscal,dx21);
2371             ty               = _mm256_mul_ps(fscal,dy21);
2372             tz               = _mm256_mul_ps(fscal,dz21);
2373
2374             /* Update vectorial force */
2375             fix2             = _mm256_add_ps(fix2,tx);
2376             fiy2             = _mm256_add_ps(fiy2,ty);
2377             fiz2             = _mm256_add_ps(fiz2,tz);
2378
2379             fjx1             = _mm256_add_ps(fjx1,tx);
2380             fjy1             = _mm256_add_ps(fjy1,ty);
2381             fjz1             = _mm256_add_ps(fjz1,tz);
2382
2383             }
2384
2385             /**************************
2386              * CALCULATE INTERACTIONS *
2387              **************************/
2388
2389             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2390             {
2391
2392             /* REACTION-FIELD ELECTROSTATICS */
2393             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2394
2395             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2396
2397             fscal            = felec;
2398
2399             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2400
2401             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2402
2403             /* Calculate temporary vectorial force */
2404             tx               = _mm256_mul_ps(fscal,dx22);
2405             ty               = _mm256_mul_ps(fscal,dy22);
2406             tz               = _mm256_mul_ps(fscal,dz22);
2407
2408             /* Update vectorial force */
2409             fix2             = _mm256_add_ps(fix2,tx);
2410             fiy2             = _mm256_add_ps(fiy2,ty);
2411             fiz2             = _mm256_add_ps(fiz2,tz);
2412
2413             fjx2             = _mm256_add_ps(fjx2,tx);
2414             fjy2             = _mm256_add_ps(fjy2,ty);
2415             fjz2             = _mm256_add_ps(fjz2,tz);
2416
2417             }
2418
2419             /**************************
2420              * CALCULATE INTERACTIONS *
2421              **************************/
2422
2423             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2424             {
2425
2426             /* REACTION-FIELD ELECTROSTATICS */
2427             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2428
2429             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2430
2431             fscal            = felec;
2432
2433             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2434
2435             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2436
2437             /* Calculate temporary vectorial force */
2438             tx               = _mm256_mul_ps(fscal,dx23);
2439             ty               = _mm256_mul_ps(fscal,dy23);
2440             tz               = _mm256_mul_ps(fscal,dz23);
2441
2442             /* Update vectorial force */
2443             fix2             = _mm256_add_ps(fix2,tx);
2444             fiy2             = _mm256_add_ps(fiy2,ty);
2445             fiz2             = _mm256_add_ps(fiz2,tz);
2446
2447             fjx3             = _mm256_add_ps(fjx3,tx);
2448             fjy3             = _mm256_add_ps(fjy3,ty);
2449             fjz3             = _mm256_add_ps(fjz3,tz);
2450
2451             }
2452
2453             /**************************
2454              * CALCULATE INTERACTIONS *
2455              **************************/
2456
2457             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2458             {
2459
2460             /* REACTION-FIELD ELECTROSTATICS */
2461             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2462
2463             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2464
2465             fscal            = felec;
2466
2467             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2468
2469             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2470
2471             /* Calculate temporary vectorial force */
2472             tx               = _mm256_mul_ps(fscal,dx31);
2473             ty               = _mm256_mul_ps(fscal,dy31);
2474             tz               = _mm256_mul_ps(fscal,dz31);
2475
2476             /* Update vectorial force */
2477             fix3             = _mm256_add_ps(fix3,tx);
2478             fiy3             = _mm256_add_ps(fiy3,ty);
2479             fiz3             = _mm256_add_ps(fiz3,tz);
2480
2481             fjx1             = _mm256_add_ps(fjx1,tx);
2482             fjy1             = _mm256_add_ps(fjy1,ty);
2483             fjz1             = _mm256_add_ps(fjz1,tz);
2484
2485             }
2486
2487             /**************************
2488              * CALCULATE INTERACTIONS *
2489              **************************/
2490
2491             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2492             {
2493
2494             /* REACTION-FIELD ELECTROSTATICS */
2495             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2496
2497             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2498
2499             fscal            = felec;
2500
2501             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2502
2503             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2504
2505             /* Calculate temporary vectorial force */
2506             tx               = _mm256_mul_ps(fscal,dx32);
2507             ty               = _mm256_mul_ps(fscal,dy32);
2508             tz               = _mm256_mul_ps(fscal,dz32);
2509
2510             /* Update vectorial force */
2511             fix3             = _mm256_add_ps(fix3,tx);
2512             fiy3             = _mm256_add_ps(fiy3,ty);
2513             fiz3             = _mm256_add_ps(fiz3,tz);
2514
2515             fjx2             = _mm256_add_ps(fjx2,tx);
2516             fjy2             = _mm256_add_ps(fjy2,ty);
2517             fjz2             = _mm256_add_ps(fjz2,tz);
2518
2519             }
2520
2521             /**************************
2522              * CALCULATE INTERACTIONS *
2523              **************************/
2524
2525             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2526             {
2527
2528             /* REACTION-FIELD ELECTROSTATICS */
2529             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2530
2531             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2532
2533             fscal            = felec;
2534
2535             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2536
2537             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2538
2539             /* Calculate temporary vectorial force */
2540             tx               = _mm256_mul_ps(fscal,dx33);
2541             ty               = _mm256_mul_ps(fscal,dy33);
2542             tz               = _mm256_mul_ps(fscal,dz33);
2543
2544             /* Update vectorial force */
2545             fix3             = _mm256_add_ps(fix3,tx);
2546             fiy3             = _mm256_add_ps(fiy3,ty);
2547             fiz3             = _mm256_add_ps(fiz3,tz);
2548
2549             fjx3             = _mm256_add_ps(fjx3,tx);
2550             fjy3             = _mm256_add_ps(fjy3,ty);
2551             fjz3             = _mm256_add_ps(fjz3,tz);
2552
2553             }
2554
2555             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2556             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2557             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2558             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2559             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2560             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2561             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2562             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2563
2564             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2565                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2566                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2567
2568             /* Inner loop uses 325 flops */
2569         }
2570
2571         /* End of innermost loop */
2572
2573         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2574                                                  f+i_coord_offset,fshift+i_shift_offset);
2575
2576         /* Increment number of inner iterations */
2577         inneriter                  += j_index_end - j_index_start;
2578
2579         /* Outer loop uses 24 flops */
2580     }
2581
2582     /* Increment number of outer iterations */
2583     outeriter        += nri;
2584
2585     /* Update outer/inner flops */
2586
2587     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);
2588 }