src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  79     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  81     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  83     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  86     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  87     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  88     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  89     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  90     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  92     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256i          vfitab;
 102     __m128i          vfitab_lo,vfitab_hi;
 103     __m128i          ifour       = _mm_set1_epi32(4);
 104     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 105     real             *vftab;
 106     __m256           dummy_mask,cutoff_mask;
 107     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 108     __m256           one     = _mm256_set1_ps(1.0);
 109     __m256           two     = _mm256_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm256_set1_ps(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     krf              = _mm256_set1_ps(fr->ic->k_rf);
 124     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 125     crf              = _mm256_set1_ps(fr->ic->c_rf);
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     vftab            = kernel_data->table_vdw->data;
 131     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 136     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 137     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 138     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 139
 140     jq0              = _mm256_set1_ps(charge[inr+0]);
 141     jq1              = _mm256_set1_ps(charge[inr+1]);
 142     jq2              = _mm256_set1_ps(charge[inr+2]);
 143     vdwjidx0A        = 2*vdwtype[inr+0];
 144     qq00             = _mm256_mul_ps(iq0,jq0);
 145     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 146     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 147     qq01             = _mm256_mul_ps(iq0,jq1);
 148     qq02             = _mm256_mul_ps(iq0,jq2);
 149     qq10             = _mm256_mul_ps(iq1,jq0);
 150     qq11             = _mm256_mul_ps(iq1,jq1);
 151     qq12             = _mm256_mul_ps(iq1,jq2);
 152     qq20             = _mm256_mul_ps(iq2,jq0);
 153     qq21             = _mm256_mul_ps(iq2,jq1);
 154     qq22             = _mm256_mul_ps(iq2,jq2);
 155
 156     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 157     rcutoff_scalar   = fr->rcoulomb;
 158     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 159     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165     j_coord_offsetC = 0;
 166     j_coord_offsetD = 0;
 167     j_coord_offsetE = 0;
 168     j_coord_offsetF = 0;
 169     j_coord_offsetG = 0;
 170     j_coord_offsetH = 0;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     for(iidx=0;iidx<4*DIM;iidx++)
 176     {
 177         scratch[iidx] = 0.0;
 178     }
 179
 180     /* Start outer loop over neighborlists */
 181     for(iidx=0; iidx<nri; iidx++)
 182     {
 183         /* Load shift vector for this list */
 184         i_shift_offset   = DIM*shiftidx[iidx];
 185
 186         /* Load limits for loop over neighbors */
 187         j_index_start    = jindex[iidx];
 188         j_index_end      = jindex[iidx+1];
 189
 190         /* Get outer coordinate index */
 191         inr              = iinr[iidx];
 192         i_coord_offset   = DIM*inr;
 193
 194         /* Load i particle coords and add shift vector */
 195         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 196                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 197
 198         fix0             = _mm256_setzero_ps();
 199         fiy0             = _mm256_setzero_ps();
 200         fiz0             = _mm256_setzero_ps();
 201         fix1             = _mm256_setzero_ps();
 202         fiy1             = _mm256_setzero_ps();
 203         fiz1             = _mm256_setzero_ps();
 204         fix2             = _mm256_setzero_ps();
 205         fiy2             = _mm256_setzero_ps();
 206         fiz2             = _mm256_setzero_ps();
 207
 208         /* Reset potential sums */
 209         velecsum         = _mm256_setzero_ps();
 210         vvdwsum          = _mm256_setzero_ps();
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 214         {
 215
 216             /* Get j neighbor index, and coordinate index */
 217             jnrA             = jjnr[jidx];
 218             jnrB             = jjnr[jidx+1];
 219             jnrC             = jjnr[jidx+2];
 220             jnrD             = jjnr[jidx+3];
 221             jnrE             = jjnr[jidx+4];
 222             jnrF             = jjnr[jidx+5];
 223             jnrG             = jjnr[jidx+6];
 224             jnrH             = jjnr[jidx+7];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227             j_coord_offsetC  = DIM*jnrC;
 228             j_coord_offsetD  = DIM*jnrD;
 229             j_coord_offsetE  = DIM*jnrE;
 230             j_coord_offsetF  = DIM*jnrF;
 231             j_coord_offsetG  = DIM*jnrG;
 232             j_coord_offsetH  = DIM*jnrH;
 233
 234             /* load j atom coordinates */
 235             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 236                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 237                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 238                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 239                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 240
 241             /* Calculate displacement vector */
 242             dx00             = _mm256_sub_ps(ix0,jx0);
 243             dy00             = _mm256_sub_ps(iy0,jy0);
 244             dz00             = _mm256_sub_ps(iz0,jz0);
 245             dx01             = _mm256_sub_ps(ix0,jx1);
 246             dy01             = _mm256_sub_ps(iy0,jy1);
 247             dz01             = _mm256_sub_ps(iz0,jz1);
 248             dx02             = _mm256_sub_ps(ix0,jx2);
 249             dy02             = _mm256_sub_ps(iy0,jy2);
 250             dz02             = _mm256_sub_ps(iz0,jz2);
 251             dx10             = _mm256_sub_ps(ix1,jx0);
 252             dy10             = _mm256_sub_ps(iy1,jy0);
 253             dz10             = _mm256_sub_ps(iz1,jz0);
 254             dx11             = _mm256_sub_ps(ix1,jx1);
 255             dy11             = _mm256_sub_ps(iy1,jy1);
 256             dz11             = _mm256_sub_ps(iz1,jz1);
 257             dx12             = _mm256_sub_ps(ix1,jx2);
 258             dy12             = _mm256_sub_ps(iy1,jy2);
 259             dz12             = _mm256_sub_ps(iz1,jz2);
 260             dx20             = _mm256_sub_ps(ix2,jx0);
 261             dy20             = _mm256_sub_ps(iy2,jy0);
 262             dz20             = _mm256_sub_ps(iz2,jz0);
 263             dx21             = _mm256_sub_ps(ix2,jx1);
 264             dy21             = _mm256_sub_ps(iy2,jy1);
 265             dz21             = _mm256_sub_ps(iz2,jz1);
 266             dx22             = _mm256_sub_ps(ix2,jx2);
 267             dy22             = _mm256_sub_ps(iy2,jy2);
 268             dz22             = _mm256_sub_ps(iz2,jz2);
 269
 270             /* Calculate squared distance and things based on it */
 271             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 272             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 273             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 274             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 275             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 276             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 277             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 278             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 279             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 280
 281             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 282             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 283             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 284             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 285             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 286             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 287             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 288             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 289             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 290
 291             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 292             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 293             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 294             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 295             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 296             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 297             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 298             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 299             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 300
 301             fjx0             = _mm256_setzero_ps();
 302             fjy0             = _mm256_setzero_ps();
 303             fjz0             = _mm256_setzero_ps();
 304             fjx1             = _mm256_setzero_ps();
 305             fjy1             = _mm256_setzero_ps();
 306             fjz1             = _mm256_setzero_ps();
 307             fjx2             = _mm256_setzero_ps();
 308             fjy2             = _mm256_setzero_ps();
 309             fjz2             = _mm256_setzero_ps();
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 316             {
 317
 318             r00              = _mm256_mul_ps(rsq00,rinv00);
 319
 320             /* Calculate table index by multiplying r with table scale and truncate to integer */
 321             rt               = _mm256_mul_ps(r00,vftabscale);
 322             vfitab           = _mm256_cvttps_epi32(rt);
 323             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 324             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 325             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 326             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 327             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 328             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 329
 330             /* REACTION-FIELD ELECTROSTATICS */
 331             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 332             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 333
 334             /* CUBIC SPLINE TABLE DISPERSION */
 335             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 336                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 337             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 338                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 339             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 340                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 341             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 342                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 343             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 344             Heps             = _mm256_mul_ps(vfeps,H);
 345             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 346             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 347             vvdw6            = _mm256_mul_ps(c6_00,VV);
 348             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 349             fvdw6            = _mm256_mul_ps(c6_00,FF);
 350
 351             /* CUBIC SPLINE TABLE REPULSION */
 352             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 353             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 354             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 355                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 356             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 357                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 358             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 359                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 360             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 361                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 362             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 363             Heps             = _mm256_mul_ps(vfeps,H);
 364             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 365             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 366             vvdw12           = _mm256_mul_ps(c12_00,VV);
 367             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 368             fvdw12           = _mm256_mul_ps(c12_00,FF);
 369             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 370             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 371
 372             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 373
 374             /* Update potential sum for this i atom from the interaction with this j atom. */
 375             velec            = _mm256_and_ps(velec,cutoff_mask);
 376             velecsum         = _mm256_add_ps(velecsum,velec);
 377             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 378             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 379
 380             fscal            = _mm256_add_ps(felec,fvdw);
 381
 382             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 383
 384             /* Calculate temporary vectorial force */
 385             tx               = _mm256_mul_ps(fscal,dx00);
 386             ty               = _mm256_mul_ps(fscal,dy00);
 387             tz               = _mm256_mul_ps(fscal,dz00);
 388
 389             /* Update vectorial force */
 390             fix0             = _mm256_add_ps(fix0,tx);
 391             fiy0             = _mm256_add_ps(fiy0,ty);
 392             fiz0             = _mm256_add_ps(fiz0,tz);
 393
 394             fjx0             = _mm256_add_ps(fjx0,tx);
 395             fjy0             = _mm256_add_ps(fjy0,ty);
 396             fjz0             = _mm256_add_ps(fjz0,tz);
 397
 398             }
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 405             {
 406
 407             /* REACTION-FIELD ELECTROSTATICS */
 408             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 409             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 410
 411             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velec            = _mm256_and_ps(velec,cutoff_mask);
 415             velecsum         = _mm256_add_ps(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm256_mul_ps(fscal,dx01);
 423             ty               = _mm256_mul_ps(fscal,dy01);
 424             tz               = _mm256_mul_ps(fscal,dz01);
 425
 426             /* Update vectorial force */
 427             fix0             = _mm256_add_ps(fix0,tx);
 428             fiy0             = _mm256_add_ps(fiy0,ty);
 429             fiz0             = _mm256_add_ps(fiz0,tz);
 430
 431             fjx1             = _mm256_add_ps(fjx1,tx);
 432             fjy1             = _mm256_add_ps(fjy1,ty);
 433             fjz1             = _mm256_add_ps(fjz1,tz);
 434
 435             }
 436
 437             /**************************
 438              * CALCULATE INTERACTIONS *
 439              **************************/
 440
 441             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 442             {
 443
 444             /* REACTION-FIELD ELECTROSTATICS */
 445             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 446             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 447
 448             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velec            = _mm256_and_ps(velec,cutoff_mask);
 452             velecsum         = _mm256_add_ps(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = _mm256_mul_ps(fscal,dx02);
 460             ty               = _mm256_mul_ps(fscal,dy02);
 461             tz               = _mm256_mul_ps(fscal,dz02);
 462
 463             /* Update vectorial force */
 464             fix0             = _mm256_add_ps(fix0,tx);
 465             fiy0             = _mm256_add_ps(fiy0,ty);
 466             fiz0             = _mm256_add_ps(fiz0,tz);
 467
 468             fjx2             = _mm256_add_ps(fjx2,tx);
 469             fjy2             = _mm256_add_ps(fjy2,ty);
 470             fjz2             = _mm256_add_ps(fjz2,tz);
 471
 472             }
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 479             {
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
 483             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
 484
 485             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velec            = _mm256_and_ps(velec,cutoff_mask);
 489             velecsum         = _mm256_add_ps(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = _mm256_mul_ps(fscal,dx10);
 497             ty               = _mm256_mul_ps(fscal,dy10);
 498             tz               = _mm256_mul_ps(fscal,dz10);
 499
 500             /* Update vectorial force */
 501             fix1             = _mm256_add_ps(fix1,tx);
 502             fiy1             = _mm256_add_ps(fiy1,ty);
 503             fiz1             = _mm256_add_ps(fiz1,tz);
 504
 505             fjx0             = _mm256_add_ps(fjx0,tx);
 506             fjy0             = _mm256_add_ps(fjy0,ty);
 507             fjz0             = _mm256_add_ps(fjz0,tz);
 508
 509             }
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 516             {
 517
 518             /* REACTION-FIELD ELECTROSTATICS */
 519             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 520             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 521
 522             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velec            = _mm256_and_ps(velec,cutoff_mask);
 526             velecsum         = _mm256_add_ps(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = _mm256_mul_ps(fscal,dx11);
 534             ty               = _mm256_mul_ps(fscal,dy11);
 535             tz               = _mm256_mul_ps(fscal,dz11);
 536
 537             /* Update vectorial force */
 538             fix1             = _mm256_add_ps(fix1,tx);
 539             fiy1             = _mm256_add_ps(fiy1,ty);
 540             fiz1             = _mm256_add_ps(fiz1,tz);
 541
 542             fjx1             = _mm256_add_ps(fjx1,tx);
 543             fjy1             = _mm256_add_ps(fjy1,ty);
 544             fjz1             = _mm256_add_ps(fjz1,tz);
 545
 546             }
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 553             {
 554
 555             /* REACTION-FIELD ELECTROSTATICS */
 556             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 557             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 558
 559             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 560
 561             /* Update potential sum for this i atom from the interaction with this j atom. */
 562             velec            = _mm256_and_ps(velec,cutoff_mask);
 563             velecsum         = _mm256_add_ps(velecsum,velec);
 564
 565             fscal            = felec;
 566
 567             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = _mm256_mul_ps(fscal,dx12);
 571             ty               = _mm256_mul_ps(fscal,dy12);
 572             tz               = _mm256_mul_ps(fscal,dz12);
 573
 574             /* Update vectorial force */
 575             fix1             = _mm256_add_ps(fix1,tx);
 576             fiy1             = _mm256_add_ps(fiy1,ty);
 577             fiz1             = _mm256_add_ps(fiz1,tz);
 578
 579             fjx2             = _mm256_add_ps(fjx2,tx);
 580             fjy2             = _mm256_add_ps(fjy2,ty);
 581             fjz2             = _mm256_add_ps(fjz2,tz);
 582
 583             }
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 590             {
 591
 592             /* REACTION-FIELD ELECTROSTATICS */
 593             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
 594             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
 595
 596             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
 597
 598             /* Update potential sum for this i atom from the interaction with this j atom. */
 599             velec            = _mm256_and_ps(velec,cutoff_mask);
 600             velecsum         = _mm256_add_ps(velecsum,velec);
 601
 602             fscal            = felec;
 603
 604             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = _mm256_mul_ps(fscal,dx20);
 608             ty               = _mm256_mul_ps(fscal,dy20);
 609             tz               = _mm256_mul_ps(fscal,dz20);
 610
 611             /* Update vectorial force */
 612             fix2             = _mm256_add_ps(fix2,tx);
 613             fiy2             = _mm256_add_ps(fiy2,ty);
 614             fiz2             = _mm256_add_ps(fiz2,tz);
 615
 616             fjx0             = _mm256_add_ps(fjx0,tx);
 617             fjy0             = _mm256_add_ps(fjy0,ty);
 618             fjz0             = _mm256_add_ps(fjz0,tz);
 619
 620             }
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 627             {
 628
 629             /* REACTION-FIELD ELECTROSTATICS */
 630             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 631             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 632
 633             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 634
 635             /* Update potential sum for this i atom from the interaction with this j atom. */
 636             velec            = _mm256_and_ps(velec,cutoff_mask);
 637             velecsum         = _mm256_add_ps(velecsum,velec);
 638
 639             fscal            = felec;
 640
 641             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = _mm256_mul_ps(fscal,dx21);
 645             ty               = _mm256_mul_ps(fscal,dy21);
 646             tz               = _mm256_mul_ps(fscal,dz21);
 647
 648             /* Update vectorial force */
 649             fix2             = _mm256_add_ps(fix2,tx);
 650             fiy2             = _mm256_add_ps(fiy2,ty);
 651             fiz2             = _mm256_add_ps(fiz2,tz);
 652
 653             fjx1             = _mm256_add_ps(fjx1,tx);
 654             fjy1             = _mm256_add_ps(fjy1,ty);
 655             fjz1             = _mm256_add_ps(fjz1,tz);
 656
 657             }
 658
 659             /**************************
 660              * CALCULATE INTERACTIONS *
 661              **************************/
 662
 663             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 664             {
 665
 666             /* REACTION-FIELD ELECTROSTATICS */
 667             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 668             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 669
 670             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 671
 672             /* Update potential sum for this i atom from the interaction with this j atom. */
 673             velec            = _mm256_and_ps(velec,cutoff_mask);
 674             velecsum         = _mm256_add_ps(velecsum,velec);
 675
 676             fscal            = felec;
 677
 678             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 679
 680             /* Calculate temporary vectorial force */
 681             tx               = _mm256_mul_ps(fscal,dx22);
 682             ty               = _mm256_mul_ps(fscal,dy22);
 683             tz               = _mm256_mul_ps(fscal,dz22);
 684
 685             /* Update vectorial force */
 686             fix2             = _mm256_add_ps(fix2,tx);
 687             fiy2             = _mm256_add_ps(fiy2,ty);
 688             fiz2             = _mm256_add_ps(fiz2,tz);
 689
 690             fjx2             = _mm256_add_ps(fjx2,tx);
 691             fjy2             = _mm256_add_ps(fjy2,ty);
 692             fjz2             = _mm256_add_ps(fjz2,tz);
 693
 694             }
 695
 696             fjptrA             = f+j_coord_offsetA;
 697             fjptrB             = f+j_coord_offsetB;
 698             fjptrC             = f+j_coord_offsetC;
 699             fjptrD             = f+j_coord_offsetD;
 700             fjptrE             = f+j_coord_offsetE;
 701             fjptrF             = f+j_coord_offsetF;
 702             fjptrG             = f+j_coord_offsetG;
 703             fjptrH             = f+j_coord_offsetH;
 704
 705             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 706                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 707
 708             /* Inner loop uses 360 flops */
 709         }
 710
 711         if(jidx<j_index_end)
 712         {
 713
 714             /* Get j neighbor index, and coordinate index */
 715             jnrlistA         = jjnr[jidx];
 716             jnrlistB         = jjnr[jidx+1];
 717             jnrlistC         = jjnr[jidx+2];
 718             jnrlistD         = jjnr[jidx+3];
 719             jnrlistE         = jjnr[jidx+4];
 720             jnrlistF         = jjnr[jidx+5];
 721             jnrlistG         = jjnr[jidx+6];
 722             jnrlistH         = jjnr[jidx+7];
 723             /* Sign of each element will be negative for non-real atoms.
 724              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 725              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 726              */
 727             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 728                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 729
 730             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 731             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 732             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 733             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 734             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 735             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 736             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 737             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 738             j_coord_offsetA  = DIM*jnrA;
 739             j_coord_offsetB  = DIM*jnrB;
 740             j_coord_offsetC  = DIM*jnrC;
 741             j_coord_offsetD  = DIM*jnrD;
 742             j_coord_offsetE  = DIM*jnrE;
 743             j_coord_offsetF  = DIM*jnrF;
 744             j_coord_offsetG  = DIM*jnrG;
 745             j_coord_offsetH  = DIM*jnrH;
 746
 747             /* load j atom coordinates */
 748             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 749                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 750                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 751                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 752                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 753
 754             /* Calculate displacement vector */
 755             dx00             = _mm256_sub_ps(ix0,jx0);
 756             dy00             = _mm256_sub_ps(iy0,jy0);
 757             dz00             = _mm256_sub_ps(iz0,jz0);
 758             dx01             = _mm256_sub_ps(ix0,jx1);
 759             dy01             = _mm256_sub_ps(iy0,jy1);
 760             dz01             = _mm256_sub_ps(iz0,jz1);
 761             dx02             = _mm256_sub_ps(ix0,jx2);
 762             dy02             = _mm256_sub_ps(iy0,jy2);
 763             dz02             = _mm256_sub_ps(iz0,jz2);
 764             dx10             = _mm256_sub_ps(ix1,jx0);
 765             dy10             = _mm256_sub_ps(iy1,jy0);
 766             dz10             = _mm256_sub_ps(iz1,jz0);
 767             dx11             = _mm256_sub_ps(ix1,jx1);
 768             dy11             = _mm256_sub_ps(iy1,jy1);
 769             dz11             = _mm256_sub_ps(iz1,jz1);
 770             dx12             = _mm256_sub_ps(ix1,jx2);
 771             dy12             = _mm256_sub_ps(iy1,jy2);
 772             dz12             = _mm256_sub_ps(iz1,jz2);
 773             dx20             = _mm256_sub_ps(ix2,jx0);
 774             dy20             = _mm256_sub_ps(iy2,jy0);
 775             dz20             = _mm256_sub_ps(iz2,jz0);
 776             dx21             = _mm256_sub_ps(ix2,jx1);
 777             dy21             = _mm256_sub_ps(iy2,jy1);
 778             dz21             = _mm256_sub_ps(iz2,jz1);
 779             dx22             = _mm256_sub_ps(ix2,jx2);
 780             dy22             = _mm256_sub_ps(iy2,jy2);
 781             dz22             = _mm256_sub_ps(iz2,jz2);
 782
 783             /* Calculate squared distance and things based on it */
 784             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 785             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
 786             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
 787             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
 788             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 789             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 790             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
 791             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 792             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 793
 794             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 795             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
 796             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
 797             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
 798             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 799             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 800             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
 801             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 802             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 803
 804             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 805             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
 806             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
 807             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
 808             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 809             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 810             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
 811             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 812             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 813
 814             fjx0             = _mm256_setzero_ps();
 815             fjy0             = _mm256_setzero_ps();
 816             fjz0             = _mm256_setzero_ps();
 817             fjx1             = _mm256_setzero_ps();
 818             fjy1             = _mm256_setzero_ps();
 819             fjz1             = _mm256_setzero_ps();
 820             fjx2             = _mm256_setzero_ps();
 821             fjy2             = _mm256_setzero_ps();
 822             fjz2             = _mm256_setzero_ps();
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 829             {
 830
 831             r00              = _mm256_mul_ps(rsq00,rinv00);
 832             r00              = _mm256_andnot_ps(dummy_mask,r00);
 833
 834             /* Calculate table index by multiplying r with table scale and truncate to integer */
 835             rt               = _mm256_mul_ps(r00,vftabscale);
 836             vfitab           = _mm256_cvttps_epi32(rt);
 837             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 838             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 839             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 840             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 841             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 842             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 843
 844             /* REACTION-FIELD ELECTROSTATICS */
 845             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 846             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 847
 848             /* CUBIC SPLINE TABLE DISPERSION */
 849             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 850                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 851             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 852                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 853             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 854                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 855             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 856                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 857             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 858             Heps             = _mm256_mul_ps(vfeps,H);
 859             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 860             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 861             vvdw6            = _mm256_mul_ps(c6_00,VV);
 862             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 863             fvdw6            = _mm256_mul_ps(c6_00,FF);
 864
 865             /* CUBIC SPLINE TABLE REPULSION */
 866             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 867             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 868             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 869                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 870             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 871                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 872             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 873                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 874             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 875                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 876             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 877             Heps             = _mm256_mul_ps(vfeps,H);
 878             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 879             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 880             vvdw12           = _mm256_mul_ps(c12_00,VV);
 881             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 882             fvdw12           = _mm256_mul_ps(c12_00,FF);
 883             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 884             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 885
 886             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 887
 888             /* Update potential sum for this i atom from the interaction with this j atom. */
 889             velec            = _mm256_and_ps(velec,cutoff_mask);
 890             velec            = _mm256_andnot_ps(dummy_mask,velec);
 891             velecsum         = _mm256_add_ps(velecsum,velec);
 892             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 893             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 894             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 895
 896             fscal            = _mm256_add_ps(felec,fvdw);
 897
 898             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 899
 900             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 901
 902             /* Calculate temporary vectorial force */
 903             tx               = _mm256_mul_ps(fscal,dx00);
 904             ty               = _mm256_mul_ps(fscal,dy00);
 905             tz               = _mm256_mul_ps(fscal,dz00);
 906
 907             /* Update vectorial force */
 908             fix0             = _mm256_add_ps(fix0,tx);
 909             fiy0             = _mm256_add_ps(fiy0,ty);
 910             fiz0             = _mm256_add_ps(fiz0,tz);
 911
 912             fjx0             = _mm256_add_ps(fjx0,tx);
 913             fjy0             = _mm256_add_ps(fjy0,ty);
 914             fjz0             = _mm256_add_ps(fjz0,tz);
 915
 916             }
 917
 918             /**************************
 919              * CALCULATE INTERACTIONS *
 920              **************************/
 921
 922             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 923             {
 924
 925             /* REACTION-FIELD ELECTROSTATICS */
 926             velec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
 927             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
 928
 929             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
 930
 931             /* Update potential sum for this i atom from the interaction with this j atom. */
 932             velec            = _mm256_and_ps(velec,cutoff_mask);
 933             velec            = _mm256_andnot_ps(dummy_mask,velec);
 934             velecsum         = _mm256_add_ps(velecsum,velec);
 935
 936             fscal            = felec;
 937
 938             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 939
 940             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = _mm256_mul_ps(fscal,dx01);
 944             ty               = _mm256_mul_ps(fscal,dy01);
 945             tz               = _mm256_mul_ps(fscal,dz01);
 946
 947             /* Update vectorial force */
 948             fix0             = _mm256_add_ps(fix0,tx);
 949             fiy0             = _mm256_add_ps(fiy0,ty);
 950             fiz0             = _mm256_add_ps(fiz0,tz);
 951
 952             fjx1             = _mm256_add_ps(fjx1,tx);
 953             fjy1             = _mm256_add_ps(fjy1,ty);
 954             fjz1             = _mm256_add_ps(fjz1,tz);
 955
 956             }
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 963             {
 964
 965             /* REACTION-FIELD ELECTROSTATICS */
 966             velec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
 967             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
 968
 969             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
 970
 971             /* Update potential sum for this i atom from the interaction with this j atom. */
 972             velec            = _mm256_and_ps(velec,cutoff_mask);
 973             velec            = _mm256_andnot_ps(dummy_mask,velec);
 974             velecsum         = _mm256_add_ps(velecsum,velec);
 975
 976             fscal            = felec;
 977
 978             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 979
 980             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = _mm256_mul_ps(fscal,dx02);
 984             ty               = _mm256_mul_ps(fscal,dy02);
 985             tz               = _mm256_mul_ps(fscal,dz02);
 986
 987             /* Update vectorial force */
 988             fix0             = _mm256_add_ps(fix0,tx);
 989             fiy0             = _mm256_add_ps(fiy0,ty);
 990             fiz0             = _mm256_add_ps(fiz0,tz);
 991
 992             fjx2             = _mm256_add_ps(fjx2,tx);
 993             fjy2             = _mm256_add_ps(fjy2,ty);
 994             fjz2             = _mm256_add_ps(fjz2,tz);
 995
 996             }
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1003             {
1004
1005             /* REACTION-FIELD ELECTROSTATICS */
1006             velec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
1007             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1008
1009             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1010
1011             /* Update potential sum for this i atom from the interaction with this j atom. */
1012             velec            = _mm256_and_ps(velec,cutoff_mask);
1013             velec            = _mm256_andnot_ps(dummy_mask,velec);
1014             velecsum         = _mm256_add_ps(velecsum,velec);
1015
1016             fscal            = felec;
1017
1018             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1019
1020             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = _mm256_mul_ps(fscal,dx10);
1024             ty               = _mm256_mul_ps(fscal,dy10);
1025             tz               = _mm256_mul_ps(fscal,dz10);
1026
1027             /* Update vectorial force */
1028             fix1             = _mm256_add_ps(fix1,tx);
1029             fiy1             = _mm256_add_ps(fiy1,ty);
1030             fiz1             = _mm256_add_ps(fiz1,tz);
1031
1032             fjx0             = _mm256_add_ps(fjx0,tx);
1033             fjy0             = _mm256_add_ps(fjy0,ty);
1034             fjz0             = _mm256_add_ps(fjz0,tz);
1035
1036             }
1037
1038             /**************************
1039              * CALCULATE INTERACTIONS *
1040              **************************/
1041
1042             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1043             {
1044
1045             /* REACTION-FIELD ELECTROSTATICS */
1046             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
1047             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1048
1049             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1050
1051             /* Update potential sum for this i atom from the interaction with this j atom. */
1052             velec            = _mm256_and_ps(velec,cutoff_mask);
1053             velec            = _mm256_andnot_ps(dummy_mask,velec);
1054             velecsum         = _mm256_add_ps(velecsum,velec);
1055
1056             fscal            = felec;
1057
1058             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1059
1060             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1061
1062             /* Calculate temporary vectorial force */
1063             tx               = _mm256_mul_ps(fscal,dx11);
1064             ty               = _mm256_mul_ps(fscal,dy11);
1065             tz               = _mm256_mul_ps(fscal,dz11);
1066
1067             /* Update vectorial force */
1068             fix1             = _mm256_add_ps(fix1,tx);
1069             fiy1             = _mm256_add_ps(fiy1,ty);
1070             fiz1             = _mm256_add_ps(fiz1,tz);
1071
1072             fjx1             = _mm256_add_ps(fjx1,tx);
1073             fjy1             = _mm256_add_ps(fjy1,ty);
1074             fjz1             = _mm256_add_ps(fjz1,tz);
1075
1076             }
1077
1078             /**************************
1079              * CALCULATE INTERACTIONS *
1080              **************************/
1081
1082             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1083             {
1084
1085             /* REACTION-FIELD ELECTROSTATICS */
1086             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
1087             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1088
1089             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1090
1091             /* Update potential sum for this i atom from the interaction with this j atom. */
1092             velec            = _mm256_and_ps(velec,cutoff_mask);
1093             velec            = _mm256_andnot_ps(dummy_mask,velec);
1094             velecsum         = _mm256_add_ps(velecsum,velec);
1095
1096             fscal            = felec;
1097
1098             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1099
1100             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1101
1102             /* Calculate temporary vectorial force */
1103             tx               = _mm256_mul_ps(fscal,dx12);
1104             ty               = _mm256_mul_ps(fscal,dy12);
1105             tz               = _mm256_mul_ps(fscal,dz12);
1106
1107             /* Update vectorial force */
1108             fix1             = _mm256_add_ps(fix1,tx);
1109             fiy1             = _mm256_add_ps(fiy1,ty);
1110             fiz1             = _mm256_add_ps(fiz1,tz);
1111
1112             fjx2             = _mm256_add_ps(fjx2,tx);
1113             fjy2             = _mm256_add_ps(fjy2,ty);
1114             fjz2             = _mm256_add_ps(fjz2,tz);
1115
1116             }
1117
1118             /**************************
1119              * CALCULATE INTERACTIONS *
1120              **************************/
1121
1122             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1123             {
1124
1125             /* REACTION-FIELD ELECTROSTATICS */
1126             velec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
1127             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1128
1129             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1130
1131             /* Update potential sum for this i atom from the interaction with this j atom. */
1132             velec            = _mm256_and_ps(velec,cutoff_mask);
1133             velec            = _mm256_andnot_ps(dummy_mask,velec);
1134             velecsum         = _mm256_add_ps(velecsum,velec);
1135
1136             fscal            = felec;
1137
1138             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1139
1140             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = _mm256_mul_ps(fscal,dx20);
1144             ty               = _mm256_mul_ps(fscal,dy20);
1145             tz               = _mm256_mul_ps(fscal,dz20);
1146
1147             /* Update vectorial force */
1148             fix2             = _mm256_add_ps(fix2,tx);
1149             fiy2             = _mm256_add_ps(fiy2,ty);
1150             fiz2             = _mm256_add_ps(fiz2,tz);
1151
1152             fjx0             = _mm256_add_ps(fjx0,tx);
1153             fjy0             = _mm256_add_ps(fjy0,ty);
1154             fjz0             = _mm256_add_ps(fjz0,tz);
1155
1156             }
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1163             {
1164
1165             /* REACTION-FIELD ELECTROSTATICS */
1166             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1167             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1168
1169             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1170
1171             /* Update potential sum for this i atom from the interaction with this j atom. */
1172             velec            = _mm256_and_ps(velec,cutoff_mask);
1173             velec            = _mm256_andnot_ps(dummy_mask,velec);
1174             velecsum         = _mm256_add_ps(velecsum,velec);
1175
1176             fscal            = felec;
1177
1178             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1179
1180             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1181
1182             /* Calculate temporary vectorial force */
1183             tx               = _mm256_mul_ps(fscal,dx21);
1184             ty               = _mm256_mul_ps(fscal,dy21);
1185             tz               = _mm256_mul_ps(fscal,dz21);
1186
1187             /* Update vectorial force */
1188             fix2             = _mm256_add_ps(fix2,tx);
1189             fiy2             = _mm256_add_ps(fiy2,ty);
1190             fiz2             = _mm256_add_ps(fiz2,tz);
1191
1192             fjx1             = _mm256_add_ps(fjx1,tx);
1193             fjy1             = _mm256_add_ps(fjy1,ty);
1194             fjz1             = _mm256_add_ps(fjz1,tz);
1195
1196             }
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1203             {
1204
1205             /* REACTION-FIELD ELECTROSTATICS */
1206             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1207             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1208
1209             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1210
1211             /* Update potential sum for this i atom from the interaction with this j atom. */
1212             velec            = _mm256_and_ps(velec,cutoff_mask);
1213             velec            = _mm256_andnot_ps(dummy_mask,velec);
1214             velecsum         = _mm256_add_ps(velecsum,velec);
1215
1216             fscal            = felec;
1217
1218             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1219
1220             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1221
1222             /* Calculate temporary vectorial force */
1223             tx               = _mm256_mul_ps(fscal,dx22);
1224             ty               = _mm256_mul_ps(fscal,dy22);
1225             tz               = _mm256_mul_ps(fscal,dz22);
1226
1227             /* Update vectorial force */
1228             fix2             = _mm256_add_ps(fix2,tx);
1229             fiy2             = _mm256_add_ps(fiy2,ty);
1230             fiz2             = _mm256_add_ps(fiz2,tz);
1231
1232             fjx2             = _mm256_add_ps(fjx2,tx);
1233             fjy2             = _mm256_add_ps(fjy2,ty);
1234             fjz2             = _mm256_add_ps(fjz2,tz);
1235
1236             }
1237
1238             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1239             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1240             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1241             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1242             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1243             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1244             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1245             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1246
1247             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1248                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1249
1250             /* Inner loop uses 361 flops */
1251         }
1252
1253         /* End of innermost loop */
1254
1255         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1256                                                  f+i_coord_offset,fshift+i_shift_offset);
1257
1258         ggid                        = gid[iidx];
1259         /* Update potential energies */
1260         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1261         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1262
1263         /* Increment number of inner iterations */
1264         inneriter                  += j_index_end - j_index_start;
1265
1266         /* Outer loop uses 20 flops */
1267     }
1268
1269     /* Increment number of outer iterations */
1270     outeriter        += nri;
1271
1272     /* Update outer/inner flops */
1273
1274     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*361);
1275 }
1276 /*
1277  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_256_single
1278  * Electrostatics interaction: ReactionField
1279  * VdW interaction:            CubicSplineTable
1280  * Geometry:                   Water3-Water3
1281  * Calculate force/pot:        Force
1282  */
1283 void
1284 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_256_single
1285                     (t_nblist * gmx_restrict                nlist,
1286                      rvec * gmx_restrict                    xx,
1287                      rvec * gmx_restrict                    ff,
1288                      t_forcerec * gmx_restrict              fr,
1289                      t_mdatoms * gmx_restrict               mdatoms,
1290                      nb_kernel_data_t * gmx_restrict        kernel_data,
1291                      t_nrnb * gmx_restrict                  nrnb)
1292 {
1293     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1294      * just 0 for non-waters.
1295      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1296      * jnr indices corresponding to data put in the four positions in the SIMD register.
1297      */
1298     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1299     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1300     int              jnrA,jnrB,jnrC,jnrD;
1301     int              jnrE,jnrF,jnrG,jnrH;
1302     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1303     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1304     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1305     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1306     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1307     real             rcutoff_scalar;
1308     real             *shiftvec,*fshift,*x,*f;
1309     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1310     real             scratch[4*DIM];
1311     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1312     real *           vdwioffsetptr0;
1313     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1314     real *           vdwioffsetptr1;
1315     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1316     real *           vdwioffsetptr2;
1317     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1318     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1319     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1320     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1321     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1322     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1323     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1324     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1325     __m256           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1326     __m256           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1327     __m256           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1328     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1329     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1330     __m256           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1331     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1332     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1333     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1334     real             *charge;
1335     int              nvdwtype;
1336     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1337     int              *vdwtype;
1338     real             *vdwparam;
1339     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1340     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1341     __m256i          vfitab;
1342     __m128i          vfitab_lo,vfitab_hi;
1343     __m128i          ifour       = _mm_set1_epi32(4);
1344     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1345     real             *vftab;
1346     __m256           dummy_mask,cutoff_mask;
1347     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1348     __m256           one     = _mm256_set1_ps(1.0);
1349     __m256           two     = _mm256_set1_ps(2.0);
1350     x                = xx[0];
1351     f                = ff[0];
1352
1353     nri              = nlist->nri;
1354     iinr             = nlist->iinr;
1355     jindex           = nlist->jindex;
1356     jjnr             = nlist->jjnr;
1357     shiftidx         = nlist->shift;
1358     gid              = nlist->gid;
1359     shiftvec         = fr->shift_vec[0];
1360     fshift           = fr->fshift[0];
1361     facel            = _mm256_set1_ps(fr->epsfac);
1362     charge           = mdatoms->chargeA;
1363     krf              = _mm256_set1_ps(fr->ic->k_rf);
1364     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1365     crf              = _mm256_set1_ps(fr->ic->c_rf);
1366     nvdwtype         = fr->ntype;
1367     vdwparam         = fr->nbfp;
1368     vdwtype          = mdatoms->typeA;
1369
1370     vftab            = kernel_data->table_vdw->data;
1371     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
1372
1373     /* Setup water-specific parameters */
1374     inr              = nlist->iinr[0];
1375     iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1376     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1377     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1378     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1379
1380     jq0              = _mm256_set1_ps(charge[inr+0]);
1381     jq1              = _mm256_set1_ps(charge[inr+1]);
1382     jq2              = _mm256_set1_ps(charge[inr+2]);
1383     vdwjidx0A        = 2*vdwtype[inr+0];
1384     qq00             = _mm256_mul_ps(iq0,jq0);
1385     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1386     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1387     qq01             = _mm256_mul_ps(iq0,jq1);
1388     qq02             = _mm256_mul_ps(iq0,jq2);
1389     qq10             = _mm256_mul_ps(iq1,jq0);
1390     qq11             = _mm256_mul_ps(iq1,jq1);
1391     qq12             = _mm256_mul_ps(iq1,jq2);
1392     qq20             = _mm256_mul_ps(iq2,jq0);
1393     qq21             = _mm256_mul_ps(iq2,jq1);
1394     qq22             = _mm256_mul_ps(iq2,jq2);
1395
1396     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1397     rcutoff_scalar   = fr->rcoulomb;
1398     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1399     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1400
1401     /* Avoid stupid compiler warnings */
1402     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1403     j_coord_offsetA = 0;
1404     j_coord_offsetB = 0;
1405     j_coord_offsetC = 0;
1406     j_coord_offsetD = 0;
1407     j_coord_offsetE = 0;
1408     j_coord_offsetF = 0;
1409     j_coord_offsetG = 0;
1410     j_coord_offsetH = 0;
1411
1412     outeriter        = 0;
1413     inneriter        = 0;
1414
1415     for(iidx=0;iidx<4*DIM;iidx++)
1416     {
1417         scratch[iidx] = 0.0;
1418     }
1419
1420     /* Start outer loop over neighborlists */
1421     for(iidx=0; iidx<nri; iidx++)
1422     {
1423         /* Load shift vector for this list */
1424         i_shift_offset   = DIM*shiftidx[iidx];
1425
1426         /* Load limits for loop over neighbors */
1427         j_index_start    = jindex[iidx];
1428         j_index_end      = jindex[iidx+1];
1429
1430         /* Get outer coordinate index */
1431         inr              = iinr[iidx];
1432         i_coord_offset   = DIM*inr;
1433
1434         /* Load i particle coords and add shift vector */
1435         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1436                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1437
1438         fix0             = _mm256_setzero_ps();
1439         fiy0             = _mm256_setzero_ps();
1440         fiz0             = _mm256_setzero_ps();
1441         fix1             = _mm256_setzero_ps();
1442         fiy1             = _mm256_setzero_ps();
1443         fiz1             = _mm256_setzero_ps();
1444         fix2             = _mm256_setzero_ps();
1445         fiy2             = _mm256_setzero_ps();
1446         fiz2             = _mm256_setzero_ps();
1447
1448         /* Start inner kernel loop */
1449         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1450         {
1451
1452             /* Get j neighbor index, and coordinate index */
1453             jnrA             = jjnr[jidx];
1454             jnrB             = jjnr[jidx+1];
1455             jnrC             = jjnr[jidx+2];
1456             jnrD             = jjnr[jidx+3];
1457             jnrE             = jjnr[jidx+4];
1458             jnrF             = jjnr[jidx+5];
1459             jnrG             = jjnr[jidx+6];
1460             jnrH             = jjnr[jidx+7];
1461             j_coord_offsetA  = DIM*jnrA;
1462             j_coord_offsetB  = DIM*jnrB;
1463             j_coord_offsetC  = DIM*jnrC;
1464             j_coord_offsetD  = DIM*jnrD;
1465             j_coord_offsetE  = DIM*jnrE;
1466             j_coord_offsetF  = DIM*jnrF;
1467             j_coord_offsetG  = DIM*jnrG;
1468             j_coord_offsetH  = DIM*jnrH;
1469
1470             /* load j atom coordinates */
1471             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1472                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1473                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1474                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1475                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1476
1477             /* Calculate displacement vector */
1478             dx00             = _mm256_sub_ps(ix0,jx0);
1479             dy00             = _mm256_sub_ps(iy0,jy0);
1480             dz00             = _mm256_sub_ps(iz0,jz0);
1481             dx01             = _mm256_sub_ps(ix0,jx1);
1482             dy01             = _mm256_sub_ps(iy0,jy1);
1483             dz01             = _mm256_sub_ps(iz0,jz1);
1484             dx02             = _mm256_sub_ps(ix0,jx2);
1485             dy02             = _mm256_sub_ps(iy0,jy2);
1486             dz02             = _mm256_sub_ps(iz0,jz2);
1487             dx10             = _mm256_sub_ps(ix1,jx0);
1488             dy10             = _mm256_sub_ps(iy1,jy0);
1489             dz10             = _mm256_sub_ps(iz1,jz0);
1490             dx11             = _mm256_sub_ps(ix1,jx1);
1491             dy11             = _mm256_sub_ps(iy1,jy1);
1492             dz11             = _mm256_sub_ps(iz1,jz1);
1493             dx12             = _mm256_sub_ps(ix1,jx2);
1494             dy12             = _mm256_sub_ps(iy1,jy2);
1495             dz12             = _mm256_sub_ps(iz1,jz2);
1496             dx20             = _mm256_sub_ps(ix2,jx0);
1497             dy20             = _mm256_sub_ps(iy2,jy0);
1498             dz20             = _mm256_sub_ps(iz2,jz0);
1499             dx21             = _mm256_sub_ps(ix2,jx1);
1500             dy21             = _mm256_sub_ps(iy2,jy1);
1501             dz21             = _mm256_sub_ps(iz2,jz1);
1502             dx22             = _mm256_sub_ps(ix2,jx2);
1503             dy22             = _mm256_sub_ps(iy2,jy2);
1504             dz22             = _mm256_sub_ps(iz2,jz2);
1505
1506             /* Calculate squared distance and things based on it */
1507             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1508             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1509             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1510             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1511             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1512             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1513             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1514             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1515             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1516
1517             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1518             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1519             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1520             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1521             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1522             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1523             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1524             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1525             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1526
1527             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1528             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1529             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1530             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1531             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1532             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1533             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1534             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1535             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1536
1537             fjx0             = _mm256_setzero_ps();
1538             fjy0             = _mm256_setzero_ps();
1539             fjz0             = _mm256_setzero_ps();
1540             fjx1             = _mm256_setzero_ps();
1541             fjy1             = _mm256_setzero_ps();
1542             fjz1             = _mm256_setzero_ps();
1543             fjx2             = _mm256_setzero_ps();
1544             fjy2             = _mm256_setzero_ps();
1545             fjz2             = _mm256_setzero_ps();
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1552             {
1553
1554             r00              = _mm256_mul_ps(rsq00,rinv00);
1555
1556             /* Calculate table index by multiplying r with table scale and truncate to integer */
1557             rt               = _mm256_mul_ps(r00,vftabscale);
1558             vfitab           = _mm256_cvttps_epi32(rt);
1559             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1560             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1561             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1562             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1563             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1564             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1565
1566             /* REACTION-FIELD ELECTROSTATICS */
1567             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1568
1569             /* CUBIC SPLINE TABLE DISPERSION */
1570             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1571                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1572             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1573                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1574             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1575                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1576             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1577                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1578             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1579             Heps             = _mm256_mul_ps(vfeps,H);
1580             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1581             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1582             fvdw6            = _mm256_mul_ps(c6_00,FF);
1583
1584             /* CUBIC SPLINE TABLE REPULSION */
1585             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1586             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1587             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1588                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1589             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1590                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1591             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1592                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1593             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1594                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1595             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1596             Heps             = _mm256_mul_ps(vfeps,H);
1597             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1598             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1599             fvdw12           = _mm256_mul_ps(c12_00,FF);
1600             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1601
1602             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1603
1604             fscal            = _mm256_add_ps(felec,fvdw);
1605
1606             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1607
1608             /* Calculate temporary vectorial force */
1609             tx               = _mm256_mul_ps(fscal,dx00);
1610             ty               = _mm256_mul_ps(fscal,dy00);
1611             tz               = _mm256_mul_ps(fscal,dz00);
1612
1613             /* Update vectorial force */
1614             fix0             = _mm256_add_ps(fix0,tx);
1615             fiy0             = _mm256_add_ps(fiy0,ty);
1616             fiz0             = _mm256_add_ps(fiz0,tz);
1617
1618             fjx0             = _mm256_add_ps(fjx0,tx);
1619             fjy0             = _mm256_add_ps(fjy0,ty);
1620             fjz0             = _mm256_add_ps(fjz0,tz);
1621
1622             }
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1629             {
1630
1631             /* REACTION-FIELD ELECTROSTATICS */
1632             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1633
1634             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
1635
1636             fscal            = felec;
1637
1638             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1639
1640             /* Calculate temporary vectorial force */
1641             tx               = _mm256_mul_ps(fscal,dx01);
1642             ty               = _mm256_mul_ps(fscal,dy01);
1643             tz               = _mm256_mul_ps(fscal,dz01);
1644
1645             /* Update vectorial force */
1646             fix0             = _mm256_add_ps(fix0,tx);
1647             fiy0             = _mm256_add_ps(fiy0,ty);
1648             fiz0             = _mm256_add_ps(fiz0,tz);
1649
1650             fjx1             = _mm256_add_ps(fjx1,tx);
1651             fjy1             = _mm256_add_ps(fjy1,ty);
1652             fjz1             = _mm256_add_ps(fjz1,tz);
1653
1654             }
1655
1656             /**************************
1657              * CALCULATE INTERACTIONS *
1658              **************************/
1659
1660             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1661             {
1662
1663             /* REACTION-FIELD ELECTROSTATICS */
1664             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1665
1666             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
1667
1668             fscal            = felec;
1669
1670             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1671
1672             /* Calculate temporary vectorial force */
1673             tx               = _mm256_mul_ps(fscal,dx02);
1674             ty               = _mm256_mul_ps(fscal,dy02);
1675             tz               = _mm256_mul_ps(fscal,dz02);
1676
1677             /* Update vectorial force */
1678             fix0             = _mm256_add_ps(fix0,tx);
1679             fiy0             = _mm256_add_ps(fiy0,ty);
1680             fiz0             = _mm256_add_ps(fiz0,tz);
1681
1682             fjx2             = _mm256_add_ps(fjx2,tx);
1683             fjy2             = _mm256_add_ps(fjy2,ty);
1684             fjz2             = _mm256_add_ps(fjz2,tz);
1685
1686             }
1687
1688             /**************************
1689              * CALCULATE INTERACTIONS *
1690              **************************/
1691
1692             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1693             {
1694
1695             /* REACTION-FIELD ELECTROSTATICS */
1696             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1697
1698             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1699
1700             fscal            = felec;
1701
1702             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1703
1704             /* Calculate temporary vectorial force */
1705             tx               = _mm256_mul_ps(fscal,dx10);
1706             ty               = _mm256_mul_ps(fscal,dy10);
1707             tz               = _mm256_mul_ps(fscal,dz10);
1708
1709             /* Update vectorial force */
1710             fix1             = _mm256_add_ps(fix1,tx);
1711             fiy1             = _mm256_add_ps(fiy1,ty);
1712             fiz1             = _mm256_add_ps(fiz1,tz);
1713
1714             fjx0             = _mm256_add_ps(fjx0,tx);
1715             fjy0             = _mm256_add_ps(fjy0,ty);
1716             fjz0             = _mm256_add_ps(fjz0,tz);
1717
1718             }
1719
1720             /**************************
1721              * CALCULATE INTERACTIONS *
1722              **************************/
1723
1724             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1725             {
1726
1727             /* REACTION-FIELD ELECTROSTATICS */
1728             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1729
1730             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1731
1732             fscal            = felec;
1733
1734             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1735
1736             /* Calculate temporary vectorial force */
1737             tx               = _mm256_mul_ps(fscal,dx11);
1738             ty               = _mm256_mul_ps(fscal,dy11);
1739             tz               = _mm256_mul_ps(fscal,dz11);
1740
1741             /* Update vectorial force */
1742             fix1             = _mm256_add_ps(fix1,tx);
1743             fiy1             = _mm256_add_ps(fiy1,ty);
1744             fiz1             = _mm256_add_ps(fiz1,tz);
1745
1746             fjx1             = _mm256_add_ps(fjx1,tx);
1747             fjy1             = _mm256_add_ps(fjy1,ty);
1748             fjz1             = _mm256_add_ps(fjz1,tz);
1749
1750             }
1751
1752             /**************************
1753              * CALCULATE INTERACTIONS *
1754              **************************/
1755
1756             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1757             {
1758
1759             /* REACTION-FIELD ELECTROSTATICS */
1760             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1761
1762             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1763
1764             fscal            = felec;
1765
1766             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1767
1768             /* Calculate temporary vectorial force */
1769             tx               = _mm256_mul_ps(fscal,dx12);
1770             ty               = _mm256_mul_ps(fscal,dy12);
1771             tz               = _mm256_mul_ps(fscal,dz12);
1772
1773             /* Update vectorial force */
1774             fix1             = _mm256_add_ps(fix1,tx);
1775             fiy1             = _mm256_add_ps(fiy1,ty);
1776             fiz1             = _mm256_add_ps(fiz1,tz);
1777
1778             fjx2             = _mm256_add_ps(fjx2,tx);
1779             fjy2             = _mm256_add_ps(fjy2,ty);
1780             fjz2             = _mm256_add_ps(fjz2,tz);
1781
1782             }
1783
1784             /**************************
1785              * CALCULATE INTERACTIONS *
1786              **************************/
1787
1788             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1789             {
1790
1791             /* REACTION-FIELD ELECTROSTATICS */
1792             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1793
1794             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1795
1796             fscal            = felec;
1797
1798             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1799
1800             /* Calculate temporary vectorial force */
1801             tx               = _mm256_mul_ps(fscal,dx20);
1802             ty               = _mm256_mul_ps(fscal,dy20);
1803             tz               = _mm256_mul_ps(fscal,dz20);
1804
1805             /* Update vectorial force */
1806             fix2             = _mm256_add_ps(fix2,tx);
1807             fiy2             = _mm256_add_ps(fiy2,ty);
1808             fiz2             = _mm256_add_ps(fiz2,tz);
1809
1810             fjx0             = _mm256_add_ps(fjx0,tx);
1811             fjy0             = _mm256_add_ps(fjy0,ty);
1812             fjz0             = _mm256_add_ps(fjz0,tz);
1813
1814             }
1815
1816             /**************************
1817              * CALCULATE INTERACTIONS *
1818              **************************/
1819
1820             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1821             {
1822
1823             /* REACTION-FIELD ELECTROSTATICS */
1824             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1825
1826             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1827
1828             fscal            = felec;
1829
1830             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1831
1832             /* Calculate temporary vectorial force */
1833             tx               = _mm256_mul_ps(fscal,dx21);
1834             ty               = _mm256_mul_ps(fscal,dy21);
1835             tz               = _mm256_mul_ps(fscal,dz21);
1836
1837             /* Update vectorial force */
1838             fix2             = _mm256_add_ps(fix2,tx);
1839             fiy2             = _mm256_add_ps(fiy2,ty);
1840             fiz2             = _mm256_add_ps(fiz2,tz);
1841
1842             fjx1             = _mm256_add_ps(fjx1,tx);
1843             fjy1             = _mm256_add_ps(fjy1,ty);
1844             fjz1             = _mm256_add_ps(fjz1,tz);
1845
1846             }
1847
1848             /**************************
1849              * CALCULATE INTERACTIONS *
1850              **************************/
1851
1852             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1853             {
1854
1855             /* REACTION-FIELD ELECTROSTATICS */
1856             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1857
1858             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1859
1860             fscal            = felec;
1861
1862             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1863
1864             /* Calculate temporary vectorial force */
1865             tx               = _mm256_mul_ps(fscal,dx22);
1866             ty               = _mm256_mul_ps(fscal,dy22);
1867             tz               = _mm256_mul_ps(fscal,dz22);
1868
1869             /* Update vectorial force */
1870             fix2             = _mm256_add_ps(fix2,tx);
1871             fiy2             = _mm256_add_ps(fiy2,ty);
1872             fiz2             = _mm256_add_ps(fiz2,tz);
1873
1874             fjx2             = _mm256_add_ps(fjx2,tx);
1875             fjy2             = _mm256_add_ps(fjy2,ty);
1876             fjz2             = _mm256_add_ps(fjz2,tz);
1877
1878             }
1879
1880             fjptrA             = f+j_coord_offsetA;
1881             fjptrB             = f+j_coord_offsetB;
1882             fjptrC             = f+j_coord_offsetC;
1883             fjptrD             = f+j_coord_offsetD;
1884             fjptrE             = f+j_coord_offsetE;
1885             fjptrF             = f+j_coord_offsetF;
1886             fjptrG             = f+j_coord_offsetG;
1887             fjptrH             = f+j_coord_offsetH;
1888
1889             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1890                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1891
1892             /* Inner loop uses 297 flops */
1893         }
1894
1895         if(jidx<j_index_end)
1896         {
1897
1898             /* Get j neighbor index, and coordinate index */
1899             jnrlistA         = jjnr[jidx];
1900             jnrlistB         = jjnr[jidx+1];
1901             jnrlistC         = jjnr[jidx+2];
1902             jnrlistD         = jjnr[jidx+3];
1903             jnrlistE         = jjnr[jidx+4];
1904             jnrlistF         = jjnr[jidx+5];
1905             jnrlistG         = jjnr[jidx+6];
1906             jnrlistH         = jjnr[jidx+7];
1907             /* Sign of each element will be negative for non-real atoms.
1908              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1909              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1910              */
1911             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1912                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1913
1914             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1915             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1916             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1917             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1918             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1919             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1920             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1921             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1922             j_coord_offsetA  = DIM*jnrA;
1923             j_coord_offsetB  = DIM*jnrB;
1924             j_coord_offsetC  = DIM*jnrC;
1925             j_coord_offsetD  = DIM*jnrD;
1926             j_coord_offsetE  = DIM*jnrE;
1927             j_coord_offsetF  = DIM*jnrF;
1928             j_coord_offsetG  = DIM*jnrG;
1929             j_coord_offsetH  = DIM*jnrH;
1930
1931             /* load j atom coordinates */
1932             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1933                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1934                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1935                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1936                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1937
1938             /* Calculate displacement vector */
1939             dx00             = _mm256_sub_ps(ix0,jx0);
1940             dy00             = _mm256_sub_ps(iy0,jy0);
1941             dz00             = _mm256_sub_ps(iz0,jz0);
1942             dx01             = _mm256_sub_ps(ix0,jx1);
1943             dy01             = _mm256_sub_ps(iy0,jy1);
1944             dz01             = _mm256_sub_ps(iz0,jz1);
1945             dx02             = _mm256_sub_ps(ix0,jx2);
1946             dy02             = _mm256_sub_ps(iy0,jy2);
1947             dz02             = _mm256_sub_ps(iz0,jz2);
1948             dx10             = _mm256_sub_ps(ix1,jx0);
1949             dy10             = _mm256_sub_ps(iy1,jy0);
1950             dz10             = _mm256_sub_ps(iz1,jz0);
1951             dx11             = _mm256_sub_ps(ix1,jx1);
1952             dy11             = _mm256_sub_ps(iy1,jy1);
1953             dz11             = _mm256_sub_ps(iz1,jz1);
1954             dx12             = _mm256_sub_ps(ix1,jx2);
1955             dy12             = _mm256_sub_ps(iy1,jy2);
1956             dz12             = _mm256_sub_ps(iz1,jz2);
1957             dx20             = _mm256_sub_ps(ix2,jx0);
1958             dy20             = _mm256_sub_ps(iy2,jy0);
1959             dz20             = _mm256_sub_ps(iz2,jz0);
1960             dx21             = _mm256_sub_ps(ix2,jx1);
1961             dy21             = _mm256_sub_ps(iy2,jy1);
1962             dz21             = _mm256_sub_ps(iz2,jz1);
1963             dx22             = _mm256_sub_ps(ix2,jx2);
1964             dy22             = _mm256_sub_ps(iy2,jy2);
1965             dz22             = _mm256_sub_ps(iz2,jz2);
1966
1967             /* Calculate squared distance and things based on it */
1968             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1969             rsq01            = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1970             rsq02            = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1971             rsq10            = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1972             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1973             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1974             rsq20            = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1975             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1976             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1977
1978             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1979             rinv01           = gmx_mm256_invsqrt_ps(rsq01);
1980             rinv02           = gmx_mm256_invsqrt_ps(rsq02);
1981             rinv10           = gmx_mm256_invsqrt_ps(rsq10);
1982             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1983             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1984             rinv20           = gmx_mm256_invsqrt_ps(rsq20);
1985             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1986             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1987
1988             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
1989             rinvsq01         = _mm256_mul_ps(rinv01,rinv01);
1990             rinvsq02         = _mm256_mul_ps(rinv02,rinv02);
1991             rinvsq10         = _mm256_mul_ps(rinv10,rinv10);
1992             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1993             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1994             rinvsq20         = _mm256_mul_ps(rinv20,rinv20);
1995             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1996             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1997
1998             fjx0             = _mm256_setzero_ps();
1999             fjy0             = _mm256_setzero_ps();
2000             fjz0             = _mm256_setzero_ps();
2001             fjx1             = _mm256_setzero_ps();
2002             fjy1             = _mm256_setzero_ps();
2003             fjz1             = _mm256_setzero_ps();
2004             fjx2             = _mm256_setzero_ps();
2005             fjy2             = _mm256_setzero_ps();
2006             fjz2             = _mm256_setzero_ps();
2007
2008             /**************************
2009              * CALCULATE INTERACTIONS *
2010              **************************/
2011
2012             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2013             {
2014
2015             r00              = _mm256_mul_ps(rsq00,rinv00);
2016             r00              = _mm256_andnot_ps(dummy_mask,r00);
2017
2018             /* Calculate table index by multiplying r with table scale and truncate to integer */
2019             rt               = _mm256_mul_ps(r00,vftabscale);
2020             vfitab           = _mm256_cvttps_epi32(rt);
2021             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2022             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2023             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
2024             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
2025             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
2026             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
2027
2028             /* REACTION-FIELD ELECTROSTATICS */
2029             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
2030
2031             /* CUBIC SPLINE TABLE DISPERSION */
2032             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2033                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2034             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2035                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2036             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2037                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2038             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2039                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2040             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2041             Heps             = _mm256_mul_ps(vfeps,H);
2042             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2043             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2044             fvdw6            = _mm256_mul_ps(c6_00,FF);
2045
2046             /* CUBIC SPLINE TABLE REPULSION */
2047             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
2048             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
2049             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2050                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2051             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2052                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2053             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2054                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2055             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2056                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2057             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2058             Heps             = _mm256_mul_ps(vfeps,H);
2059             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2060             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2061             fvdw12           = _mm256_mul_ps(c12_00,FF);
2062             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2063
2064             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2065
2066             fscal            = _mm256_add_ps(felec,fvdw);
2067
2068             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2069
2070             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2071
2072             /* Calculate temporary vectorial force */
2073             tx               = _mm256_mul_ps(fscal,dx00);
2074             ty               = _mm256_mul_ps(fscal,dy00);
2075             tz               = _mm256_mul_ps(fscal,dz00);
2076
2077             /* Update vectorial force */
2078             fix0             = _mm256_add_ps(fix0,tx);
2079             fiy0             = _mm256_add_ps(fiy0,ty);
2080             fiz0             = _mm256_add_ps(fiz0,tz);
2081
2082             fjx0             = _mm256_add_ps(fjx0,tx);
2083             fjy0             = _mm256_add_ps(fjy0,ty);
2084             fjz0             = _mm256_add_ps(fjz0,tz);
2085
2086             }
2087
2088             /**************************
2089              * CALCULATE INTERACTIONS *
2090              **************************/
2091
2092             if (gmx_mm256_any_lt(rsq01,rcutoff2))
2093             {
2094
2095             /* REACTION-FIELD ELECTROSTATICS */
2096             felec            = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
2097
2098             cutoff_mask      = _mm256_cmp_ps(rsq01,rcutoff2,_CMP_LT_OQ);
2099
2100             fscal            = felec;
2101
2102             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2103
2104             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2105
2106             /* Calculate temporary vectorial force */
2107             tx               = _mm256_mul_ps(fscal,dx01);
2108             ty               = _mm256_mul_ps(fscal,dy01);
2109             tz               = _mm256_mul_ps(fscal,dz01);
2110
2111             /* Update vectorial force */
2112             fix0             = _mm256_add_ps(fix0,tx);
2113             fiy0             = _mm256_add_ps(fiy0,ty);
2114             fiz0             = _mm256_add_ps(fiz0,tz);
2115
2116             fjx1             = _mm256_add_ps(fjx1,tx);
2117             fjy1             = _mm256_add_ps(fjy1,ty);
2118             fjz1             = _mm256_add_ps(fjz1,tz);
2119
2120             }
2121
2122             /**************************
2123              * CALCULATE INTERACTIONS *
2124              **************************/
2125
2126             if (gmx_mm256_any_lt(rsq02,rcutoff2))
2127             {
2128
2129             /* REACTION-FIELD ELECTROSTATICS */
2130             felec            = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
2131
2132             cutoff_mask      = _mm256_cmp_ps(rsq02,rcutoff2,_CMP_LT_OQ);
2133
2134             fscal            = felec;
2135
2136             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2137
2138             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2139
2140             /* Calculate temporary vectorial force */
2141             tx               = _mm256_mul_ps(fscal,dx02);
2142             ty               = _mm256_mul_ps(fscal,dy02);
2143             tz               = _mm256_mul_ps(fscal,dz02);
2144
2145             /* Update vectorial force */
2146             fix0             = _mm256_add_ps(fix0,tx);
2147             fiy0             = _mm256_add_ps(fiy0,ty);
2148             fiz0             = _mm256_add_ps(fiz0,tz);
2149
2150             fjx2             = _mm256_add_ps(fjx2,tx);
2151             fjy2             = _mm256_add_ps(fjy2,ty);
2152             fjz2             = _mm256_add_ps(fjz2,tz);
2153
2154             }
2155
2156             /**************************
2157              * CALCULATE INTERACTIONS *
2158              **************************/
2159
2160             if (gmx_mm256_any_lt(rsq10,rcutoff2))
2161             {
2162
2163             /* REACTION-FIELD ELECTROSTATICS */
2164             felec            = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
2165
2166             cutoff_mask      = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
2167
2168             fscal            = felec;
2169
2170             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2171
2172             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2173
2174             /* Calculate temporary vectorial force */
2175             tx               = _mm256_mul_ps(fscal,dx10);
2176             ty               = _mm256_mul_ps(fscal,dy10);
2177             tz               = _mm256_mul_ps(fscal,dz10);
2178
2179             /* Update vectorial force */
2180             fix1             = _mm256_add_ps(fix1,tx);
2181             fiy1             = _mm256_add_ps(fiy1,ty);
2182             fiz1             = _mm256_add_ps(fiz1,tz);
2183
2184             fjx0             = _mm256_add_ps(fjx0,tx);
2185             fjy0             = _mm256_add_ps(fjy0,ty);
2186             fjz0             = _mm256_add_ps(fjz0,tz);
2187
2188             }
2189
2190             /**************************
2191              * CALCULATE INTERACTIONS *
2192              **************************/
2193
2194             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2195             {
2196
2197             /* REACTION-FIELD ELECTROSTATICS */
2198             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2199
2200             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2201
2202             fscal            = felec;
2203
2204             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2205
2206             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2207
2208             /* Calculate temporary vectorial force */
2209             tx               = _mm256_mul_ps(fscal,dx11);
2210             ty               = _mm256_mul_ps(fscal,dy11);
2211             tz               = _mm256_mul_ps(fscal,dz11);
2212
2213             /* Update vectorial force */
2214             fix1             = _mm256_add_ps(fix1,tx);
2215             fiy1             = _mm256_add_ps(fiy1,ty);
2216             fiz1             = _mm256_add_ps(fiz1,tz);
2217
2218             fjx1             = _mm256_add_ps(fjx1,tx);
2219             fjy1             = _mm256_add_ps(fjy1,ty);
2220             fjz1             = _mm256_add_ps(fjz1,tz);
2221
2222             }
2223
2224             /**************************
2225              * CALCULATE INTERACTIONS *
2226              **************************/
2227
2228             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2229             {
2230
2231             /* REACTION-FIELD ELECTROSTATICS */
2232             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2233
2234             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2235
2236             fscal            = felec;
2237
2238             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2239
2240             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2241
2242             /* Calculate temporary vectorial force */
2243             tx               = _mm256_mul_ps(fscal,dx12);
2244             ty               = _mm256_mul_ps(fscal,dy12);
2245             tz               = _mm256_mul_ps(fscal,dz12);
2246
2247             /* Update vectorial force */
2248             fix1             = _mm256_add_ps(fix1,tx);
2249             fiy1             = _mm256_add_ps(fiy1,ty);
2250             fiz1             = _mm256_add_ps(fiz1,tz);
2251
2252             fjx2             = _mm256_add_ps(fjx2,tx);
2253             fjy2             = _mm256_add_ps(fjy2,ty);
2254             fjz2             = _mm256_add_ps(fjz2,tz);
2255
2256             }
2257
2258             /**************************
2259              * CALCULATE INTERACTIONS *
2260              **************************/
2261
2262             if (gmx_mm256_any_lt(rsq20,rcutoff2))
2263             {
2264
2265             /* REACTION-FIELD ELECTROSTATICS */
2266             felec            = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
2267
2268             cutoff_mask      = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
2269
2270             fscal            = felec;
2271
2272             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2273
2274             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2275
2276             /* Calculate temporary vectorial force */
2277             tx               = _mm256_mul_ps(fscal,dx20);
2278             ty               = _mm256_mul_ps(fscal,dy20);
2279             tz               = _mm256_mul_ps(fscal,dz20);
2280
2281             /* Update vectorial force */
2282             fix2             = _mm256_add_ps(fix2,tx);
2283             fiy2             = _mm256_add_ps(fiy2,ty);
2284             fiz2             = _mm256_add_ps(fiz2,tz);
2285
2286             fjx0             = _mm256_add_ps(fjx0,tx);
2287             fjy0             = _mm256_add_ps(fjy0,ty);
2288             fjz0             = _mm256_add_ps(fjz0,tz);
2289
2290             }
2291
2292             /**************************
2293              * CALCULATE INTERACTIONS *
2294              **************************/
2295
2296             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2297             {
2298
2299             /* REACTION-FIELD ELECTROSTATICS */
2300             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2301
2302             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2303
2304             fscal            = felec;
2305
2306             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2307
2308             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2309
2310             /* Calculate temporary vectorial force */
2311             tx               = _mm256_mul_ps(fscal,dx21);
2312             ty               = _mm256_mul_ps(fscal,dy21);
2313             tz               = _mm256_mul_ps(fscal,dz21);
2314
2315             /* Update vectorial force */
2316             fix2             = _mm256_add_ps(fix2,tx);
2317             fiy2             = _mm256_add_ps(fiy2,ty);
2318             fiz2             = _mm256_add_ps(fiz2,tz);
2319
2320             fjx1             = _mm256_add_ps(fjx1,tx);
2321             fjy1             = _mm256_add_ps(fjy1,ty);
2322             fjz1             = _mm256_add_ps(fjz1,tz);
2323
2324             }
2325
2326             /**************************
2327              * CALCULATE INTERACTIONS *
2328              **************************/
2329
2330             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2331             {
2332
2333             /* REACTION-FIELD ELECTROSTATICS */
2334             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2335
2336             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2337
2338             fscal            = felec;
2339
2340             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2341
2342             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2343
2344             /* Calculate temporary vectorial force */
2345             tx               = _mm256_mul_ps(fscal,dx22);
2346             ty               = _mm256_mul_ps(fscal,dy22);
2347             tz               = _mm256_mul_ps(fscal,dz22);
2348
2349             /* Update vectorial force */
2350             fix2             = _mm256_add_ps(fix2,tx);
2351             fiy2             = _mm256_add_ps(fiy2,ty);
2352             fiz2             = _mm256_add_ps(fiz2,tz);
2353
2354             fjx2             = _mm256_add_ps(fjx2,tx);
2355             fjy2             = _mm256_add_ps(fjy2,ty);
2356             fjz2             = _mm256_add_ps(fjz2,tz);
2357
2358             }
2359
2360             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2361             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2362             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2363             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2364             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2365             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2366             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2367             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2368
2369             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2370                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2371
2372             /* Inner loop uses 298 flops */
2373         }
2374
2375         /* End of innermost loop */
2376
2377         gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2378                                                  f+i_coord_offset,fshift+i_shift_offset);
2379
2380         /* Increment number of inner iterations */
2381         inneriter                  += j_index_end - j_index_start;
2382
2383         /* Outer loop uses 18 flops */
2384     }
2385
2386     /* Increment number of outer iterations */
2387     outeriter        += nri;
2388
2389     /* Update outer/inner flops */
2390
2391     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);
2392 }