src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_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     real *           vdwioffsetptr3;
  79     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  81     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  83     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  85     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  87     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  90     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  91     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  92     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  93     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  94     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  95     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  96     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  97     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  98     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 105     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 106     __m256i          vfitab;
 107     __m128i          vfitab_lo,vfitab_hi;
 108     __m128i          ifour       = _mm_set1_epi32(4);
 109     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 110     real             *vftab;
 111     __m256           dummy_mask,cutoff_mask;
 112     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 113     __m256           one     = _mm256_set1_ps(1.0);
 114     __m256           two     = _mm256_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm256_set1_ps(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     vftab            = kernel_data->table_vdw->data;
 133     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 138     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 139     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 140     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 141
 142     jq1              = _mm256_set1_ps(charge[inr+1]);
 143     jq2              = _mm256_set1_ps(charge[inr+2]);
 144     jq3              = _mm256_set1_ps(charge[inr+3]);
 145     vdwjidx0A        = 2*vdwtype[inr+0];
 146     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 147     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 148     qq11             = _mm256_mul_ps(iq1,jq1);
 149     qq12             = _mm256_mul_ps(iq1,jq2);
 150     qq13             = _mm256_mul_ps(iq1,jq3);
 151     qq21             = _mm256_mul_ps(iq2,jq1);
 152     qq22             = _mm256_mul_ps(iq2,jq2);
 153     qq23             = _mm256_mul_ps(iq2,jq3);
 154     qq31             = _mm256_mul_ps(iq3,jq1);
 155     qq32             = _mm256_mul_ps(iq3,jq2);
 156     qq33             = _mm256_mul_ps(iq3,jq3);
 157
 158     /* Avoid stupid compiler warnings */
 159     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 160     j_coord_offsetA = 0;
 161     j_coord_offsetB = 0;
 162     j_coord_offsetC = 0;
 163     j_coord_offsetD = 0;
 164     j_coord_offsetE = 0;
 165     j_coord_offsetF = 0;
 166     j_coord_offsetG = 0;
 167     j_coord_offsetH = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     for(iidx=0;iidx<4*DIM;iidx++)
 173     {
 174         scratch[iidx] = 0.0;
 175     }
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 193                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 194
 195         fix0             = _mm256_setzero_ps();
 196         fiy0             = _mm256_setzero_ps();
 197         fiz0             = _mm256_setzero_ps();
 198         fix1             = _mm256_setzero_ps();
 199         fiy1             = _mm256_setzero_ps();
 200         fiz1             = _mm256_setzero_ps();
 201         fix2             = _mm256_setzero_ps();
 202         fiy2             = _mm256_setzero_ps();
 203         fiz2             = _mm256_setzero_ps();
 204         fix3             = _mm256_setzero_ps();
 205         fiy3             = _mm256_setzero_ps();
 206         fiz3             = _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_4rvec_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,
 240                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 241
 242             /* Calculate displacement vector */
 243             dx00             = _mm256_sub_ps(ix0,jx0);
 244             dy00             = _mm256_sub_ps(iy0,jy0);
 245             dz00             = _mm256_sub_ps(iz0,jz0);
 246             dx11             = _mm256_sub_ps(ix1,jx1);
 247             dy11             = _mm256_sub_ps(iy1,jy1);
 248             dz11             = _mm256_sub_ps(iz1,jz1);
 249             dx12             = _mm256_sub_ps(ix1,jx2);
 250             dy12             = _mm256_sub_ps(iy1,jy2);
 251             dz12             = _mm256_sub_ps(iz1,jz2);
 252             dx13             = _mm256_sub_ps(ix1,jx3);
 253             dy13             = _mm256_sub_ps(iy1,jy3);
 254             dz13             = _mm256_sub_ps(iz1,jz3);
 255             dx21             = _mm256_sub_ps(ix2,jx1);
 256             dy21             = _mm256_sub_ps(iy2,jy1);
 257             dz21             = _mm256_sub_ps(iz2,jz1);
 258             dx22             = _mm256_sub_ps(ix2,jx2);
 259             dy22             = _mm256_sub_ps(iy2,jy2);
 260             dz22             = _mm256_sub_ps(iz2,jz2);
 261             dx23             = _mm256_sub_ps(ix2,jx3);
 262             dy23             = _mm256_sub_ps(iy2,jy3);
 263             dz23             = _mm256_sub_ps(iz2,jz3);
 264             dx31             = _mm256_sub_ps(ix3,jx1);
 265             dy31             = _mm256_sub_ps(iy3,jy1);
 266             dz31             = _mm256_sub_ps(iz3,jz1);
 267             dx32             = _mm256_sub_ps(ix3,jx2);
 268             dy32             = _mm256_sub_ps(iy3,jy2);
 269             dz32             = _mm256_sub_ps(iz3,jz2);
 270             dx33             = _mm256_sub_ps(ix3,jx3);
 271             dy33             = _mm256_sub_ps(iy3,jy3);
 272             dz33             = _mm256_sub_ps(iz3,jz3);
 273
 274             /* Calculate squared distance and things based on it */
 275             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 276             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 277             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 278             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 279             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 280             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 281             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 282             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 283             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 284             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 285
 286             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 287             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 288             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 289             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 290             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 291             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 292             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 293             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 294             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 295             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 296
 297             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 298             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 299             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 300             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 301             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 302             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 303             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 304             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 305             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 306
 307             fjx0             = _mm256_setzero_ps();
 308             fjy0             = _mm256_setzero_ps();
 309             fjz0             = _mm256_setzero_ps();
 310             fjx1             = _mm256_setzero_ps();
 311             fjy1             = _mm256_setzero_ps();
 312             fjz1             = _mm256_setzero_ps();
 313             fjx2             = _mm256_setzero_ps();
 314             fjy2             = _mm256_setzero_ps();
 315             fjz2             = _mm256_setzero_ps();
 316             fjx3             = _mm256_setzero_ps();
 317             fjy3             = _mm256_setzero_ps();
 318             fjz3             = _mm256_setzero_ps();
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             r00              = _mm256_mul_ps(rsq00,rinv00);
 325
 326             /* Calculate table index by multiplying r with table scale and truncate to integer */
 327             rt               = _mm256_mul_ps(r00,vftabscale);
 328             vfitab           = _mm256_cvttps_epi32(rt);
 329             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 330             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 331             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 332             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 333             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 334             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 335
 336             /* CUBIC SPLINE TABLE DISPERSION */
 337             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 338                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 339             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 340                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 341             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 342                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 343             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 344                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 345             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 346             Heps             = _mm256_mul_ps(vfeps,H);
 347             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 348             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 349             vvdw6            = _mm256_mul_ps(c6_00,VV);
 350             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 351             fvdw6            = _mm256_mul_ps(c6_00,FF);
 352
 353             /* CUBIC SPLINE TABLE REPULSION */
 354             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 355             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 356             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 357                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 358             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 359                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 360             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 361                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 362             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 363                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 364             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 365             Heps             = _mm256_mul_ps(vfeps,H);
 366             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 367             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 368             vvdw12           = _mm256_mul_ps(c12_00,VV);
 369             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 370             fvdw12           = _mm256_mul_ps(c12_00,FF);
 371             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 372             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 373
 374             /* Update potential sum for this i atom from the interaction with this j atom. */
 375             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 376
 377             fscal            = fvdw;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = _mm256_mul_ps(fscal,dx00);
 381             ty               = _mm256_mul_ps(fscal,dy00);
 382             tz               = _mm256_mul_ps(fscal,dz00);
 383
 384             /* Update vectorial force */
 385             fix0             = _mm256_add_ps(fix0,tx);
 386             fiy0             = _mm256_add_ps(fiy0,ty);
 387             fiz0             = _mm256_add_ps(fiz0,tz);
 388
 389             fjx0             = _mm256_add_ps(fjx0,tx);
 390             fjy0             = _mm256_add_ps(fjy0,ty);
 391             fjz0             = _mm256_add_ps(fjz0,tz);
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             /* COULOMB ELECTROSTATICS */
 398             velec            = _mm256_mul_ps(qq11,rinv11);
 399             felec            = _mm256_mul_ps(velec,rinvsq11);
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velecsum         = _mm256_add_ps(velecsum,velec);
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm256_mul_ps(fscal,dx11);
 408             ty               = _mm256_mul_ps(fscal,dy11);
 409             tz               = _mm256_mul_ps(fscal,dz11);
 410
 411             /* Update vectorial force */
 412             fix1             = _mm256_add_ps(fix1,tx);
 413             fiy1             = _mm256_add_ps(fiy1,ty);
 414             fiz1             = _mm256_add_ps(fiz1,tz);
 415
 416             fjx1             = _mm256_add_ps(fjx1,tx);
 417             fjy1             = _mm256_add_ps(fjy1,ty);
 418             fjz1             = _mm256_add_ps(fjz1,tz);
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* COULOMB ELECTROSTATICS */
 425             velec            = _mm256_mul_ps(qq12,rinv12);
 426             felec            = _mm256_mul_ps(velec,rinvsq12);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm256_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm256_mul_ps(fscal,dx12);
 435             ty               = _mm256_mul_ps(fscal,dy12);
 436             tz               = _mm256_mul_ps(fscal,dz12);
 437
 438             /* Update vectorial force */
 439             fix1             = _mm256_add_ps(fix1,tx);
 440             fiy1             = _mm256_add_ps(fiy1,ty);
 441             fiz1             = _mm256_add_ps(fiz1,tz);
 442
 443             fjx2             = _mm256_add_ps(fjx2,tx);
 444             fjy2             = _mm256_add_ps(fjy2,ty);
 445             fjz2             = _mm256_add_ps(fjz2,tz);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _mm256_mul_ps(qq13,rinv13);
 453             felec            = _mm256_mul_ps(velec,rinvsq13);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velecsum         = _mm256_add_ps(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm256_mul_ps(fscal,dx13);
 462             ty               = _mm256_mul_ps(fscal,dy13);
 463             tz               = _mm256_mul_ps(fscal,dz13);
 464
 465             /* Update vectorial force */
 466             fix1             = _mm256_add_ps(fix1,tx);
 467             fiy1             = _mm256_add_ps(fiy1,ty);
 468             fiz1             = _mm256_add_ps(fiz1,tz);
 469
 470             fjx3             = _mm256_add_ps(fjx3,tx);
 471             fjy3             = _mm256_add_ps(fjy3,ty);
 472             fjz3             = _mm256_add_ps(fjz3,tz);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* COULOMB ELECTROSTATICS */
 479             velec            = _mm256_mul_ps(qq21,rinv21);
 480             felec            = _mm256_mul_ps(velec,rinvsq21);
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velecsum         = _mm256_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             /* Calculate temporary vectorial force */
 488             tx               = _mm256_mul_ps(fscal,dx21);
 489             ty               = _mm256_mul_ps(fscal,dy21);
 490             tz               = _mm256_mul_ps(fscal,dz21);
 491
 492             /* Update vectorial force */
 493             fix2             = _mm256_add_ps(fix2,tx);
 494             fiy2             = _mm256_add_ps(fiy2,ty);
 495             fiz2             = _mm256_add_ps(fiz2,tz);
 496
 497             fjx1             = _mm256_add_ps(fjx1,tx);
 498             fjy1             = _mm256_add_ps(fjy1,ty);
 499             fjz1             = _mm256_add_ps(fjz1,tz);
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             /* COULOMB ELECTROSTATICS */
 506             velec            = _mm256_mul_ps(qq22,rinv22);
 507             felec            = _mm256_mul_ps(velec,rinvsq22);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velecsum         = _mm256_add_ps(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = _mm256_mul_ps(fscal,dx22);
 516             ty               = _mm256_mul_ps(fscal,dy22);
 517             tz               = _mm256_mul_ps(fscal,dz22);
 518
 519             /* Update vectorial force */
 520             fix2             = _mm256_add_ps(fix2,tx);
 521             fiy2             = _mm256_add_ps(fiy2,ty);
 522             fiz2             = _mm256_add_ps(fiz2,tz);
 523
 524             fjx2             = _mm256_add_ps(fjx2,tx);
 525             fjy2             = _mm256_add_ps(fjy2,ty);
 526             fjz2             = _mm256_add_ps(fjz2,tz);
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             /* COULOMB ELECTROSTATICS */
 533             velec            = _mm256_mul_ps(qq23,rinv23);
 534             felec            = _mm256_mul_ps(velec,rinvsq23);
 535
 536             /* Update potential sum for this i atom from the interaction with this j atom. */
 537             velecsum         = _mm256_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = _mm256_mul_ps(fscal,dx23);
 543             ty               = _mm256_mul_ps(fscal,dy23);
 544             tz               = _mm256_mul_ps(fscal,dz23);
 545
 546             /* Update vectorial force */
 547             fix2             = _mm256_add_ps(fix2,tx);
 548             fiy2             = _mm256_add_ps(fiy2,ty);
 549             fiz2             = _mm256_add_ps(fiz2,tz);
 550
 551             fjx3             = _mm256_add_ps(fjx3,tx);
 552             fjy3             = _mm256_add_ps(fjy3,ty);
 553             fjz3             = _mm256_add_ps(fjz3,tz);
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             /* COULOMB ELECTROSTATICS */
 560             velec            = _mm256_mul_ps(qq31,rinv31);
 561             felec            = _mm256_mul_ps(velec,rinvsq31);
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velecsum         = _mm256_add_ps(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm256_mul_ps(fscal,dx31);
 570             ty               = _mm256_mul_ps(fscal,dy31);
 571             tz               = _mm256_mul_ps(fscal,dz31);
 572
 573             /* Update vectorial force */
 574             fix3             = _mm256_add_ps(fix3,tx);
 575             fiy3             = _mm256_add_ps(fiy3,ty);
 576             fiz3             = _mm256_add_ps(fiz3,tz);
 577
 578             fjx1             = _mm256_add_ps(fjx1,tx);
 579             fjy1             = _mm256_add_ps(fjy1,ty);
 580             fjz1             = _mm256_add_ps(fjz1,tz);
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             /* COULOMB ELECTROSTATICS */
 587             velec            = _mm256_mul_ps(qq32,rinv32);
 588             felec            = _mm256_mul_ps(velec,rinvsq32);
 589
 590             /* Update potential sum for this i atom from the interaction with this j atom. */
 591             velecsum         = _mm256_add_ps(velecsum,velec);
 592
 593             fscal            = felec;
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = _mm256_mul_ps(fscal,dx32);
 597             ty               = _mm256_mul_ps(fscal,dy32);
 598             tz               = _mm256_mul_ps(fscal,dz32);
 599
 600             /* Update vectorial force */
 601             fix3             = _mm256_add_ps(fix3,tx);
 602             fiy3             = _mm256_add_ps(fiy3,ty);
 603             fiz3             = _mm256_add_ps(fiz3,tz);
 604
 605             fjx2             = _mm256_add_ps(fjx2,tx);
 606             fjy2             = _mm256_add_ps(fjy2,ty);
 607             fjz2             = _mm256_add_ps(fjz2,tz);
 608
 609             /**************************
 610              * CALCULATE INTERACTIONS *
 611              **************************/
 612
 613             /* COULOMB ELECTROSTATICS */
 614             velec            = _mm256_mul_ps(qq33,rinv33);
 615             felec            = _mm256_mul_ps(velec,rinvsq33);
 616
 617             /* Update potential sum for this i atom from the interaction with this j atom. */
 618             velecsum         = _mm256_add_ps(velecsum,velec);
 619
 620             fscal            = felec;
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = _mm256_mul_ps(fscal,dx33);
 624             ty               = _mm256_mul_ps(fscal,dy33);
 625             tz               = _mm256_mul_ps(fscal,dz33);
 626
 627             /* Update vectorial force */
 628             fix3             = _mm256_add_ps(fix3,tx);
 629             fiy3             = _mm256_add_ps(fiy3,ty);
 630             fiz3             = _mm256_add_ps(fiz3,tz);
 631
 632             fjx3             = _mm256_add_ps(fjx3,tx);
 633             fjy3             = _mm256_add_ps(fjy3,ty);
 634             fjz3             = _mm256_add_ps(fjz3,tz);
 635
 636             fjptrA             = f+j_coord_offsetA;
 637             fjptrB             = f+j_coord_offsetB;
 638             fjptrC             = f+j_coord_offsetC;
 639             fjptrD             = f+j_coord_offsetD;
 640             fjptrE             = f+j_coord_offsetE;
 641             fjptrF             = f+j_coord_offsetF;
 642             fjptrG             = f+j_coord_offsetG;
 643             fjptrH             = f+j_coord_offsetH;
 644
 645             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 646                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 647                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 648
 649             /* Inner loop uses 302 flops */
 650         }
 651
 652         if(jidx<j_index_end)
 653         {
 654
 655             /* Get j neighbor index, and coordinate index */
 656             jnrlistA         = jjnr[jidx];
 657             jnrlistB         = jjnr[jidx+1];
 658             jnrlistC         = jjnr[jidx+2];
 659             jnrlistD         = jjnr[jidx+3];
 660             jnrlistE         = jjnr[jidx+4];
 661             jnrlistF         = jjnr[jidx+5];
 662             jnrlistG         = jjnr[jidx+6];
 663             jnrlistH         = jjnr[jidx+7];
 664             /* Sign of each element will be negative for non-real atoms.
 665              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 666              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 667              */
 668             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 669                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 670
 671             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 672             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 673             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 674             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 675             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 676             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 677             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 678             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681             j_coord_offsetC  = DIM*jnrC;
 682             j_coord_offsetD  = DIM*jnrD;
 683             j_coord_offsetE  = DIM*jnrE;
 684             j_coord_offsetF  = DIM*jnrF;
 685             j_coord_offsetG  = DIM*jnrG;
 686             j_coord_offsetH  = DIM*jnrH;
 687
 688             /* load j atom coordinates */
 689             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 690                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 691                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 692                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 693                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 694                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 695
 696             /* Calculate displacement vector */
 697             dx00             = _mm256_sub_ps(ix0,jx0);
 698             dy00             = _mm256_sub_ps(iy0,jy0);
 699             dz00             = _mm256_sub_ps(iz0,jz0);
 700             dx11             = _mm256_sub_ps(ix1,jx1);
 701             dy11             = _mm256_sub_ps(iy1,jy1);
 702             dz11             = _mm256_sub_ps(iz1,jz1);
 703             dx12             = _mm256_sub_ps(ix1,jx2);
 704             dy12             = _mm256_sub_ps(iy1,jy2);
 705             dz12             = _mm256_sub_ps(iz1,jz2);
 706             dx13             = _mm256_sub_ps(ix1,jx3);
 707             dy13             = _mm256_sub_ps(iy1,jy3);
 708             dz13             = _mm256_sub_ps(iz1,jz3);
 709             dx21             = _mm256_sub_ps(ix2,jx1);
 710             dy21             = _mm256_sub_ps(iy2,jy1);
 711             dz21             = _mm256_sub_ps(iz2,jz1);
 712             dx22             = _mm256_sub_ps(ix2,jx2);
 713             dy22             = _mm256_sub_ps(iy2,jy2);
 714             dz22             = _mm256_sub_ps(iz2,jz2);
 715             dx23             = _mm256_sub_ps(ix2,jx3);
 716             dy23             = _mm256_sub_ps(iy2,jy3);
 717             dz23             = _mm256_sub_ps(iz2,jz3);
 718             dx31             = _mm256_sub_ps(ix3,jx1);
 719             dy31             = _mm256_sub_ps(iy3,jy1);
 720             dz31             = _mm256_sub_ps(iz3,jz1);
 721             dx32             = _mm256_sub_ps(ix3,jx2);
 722             dy32             = _mm256_sub_ps(iy3,jy2);
 723             dz32             = _mm256_sub_ps(iz3,jz2);
 724             dx33             = _mm256_sub_ps(ix3,jx3);
 725             dy33             = _mm256_sub_ps(iy3,jy3);
 726             dz33             = _mm256_sub_ps(iz3,jz3);
 727
 728             /* Calculate squared distance and things based on it */
 729             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 730             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 731             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 732             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 733             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 734             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 735             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 736             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 737             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 738             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 739
 740             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 741             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 742             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 743             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 744             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 745             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 746             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 747             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 748             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 749             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 750
 751             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 752             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 753             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 754             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 755             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 756             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 757             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 758             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 759             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 760
 761             fjx0             = _mm256_setzero_ps();
 762             fjy0             = _mm256_setzero_ps();
 763             fjz0             = _mm256_setzero_ps();
 764             fjx1             = _mm256_setzero_ps();
 765             fjy1             = _mm256_setzero_ps();
 766             fjz1             = _mm256_setzero_ps();
 767             fjx2             = _mm256_setzero_ps();
 768             fjy2             = _mm256_setzero_ps();
 769             fjz2             = _mm256_setzero_ps();
 770             fjx3             = _mm256_setzero_ps();
 771             fjy3             = _mm256_setzero_ps();
 772             fjz3             = _mm256_setzero_ps();
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             r00              = _mm256_mul_ps(rsq00,rinv00);
 779             r00              = _mm256_andnot_ps(dummy_mask,r00);
 780
 781             /* Calculate table index by multiplying r with table scale and truncate to integer */
 782             rt               = _mm256_mul_ps(r00,vftabscale);
 783             vfitab           = _mm256_cvttps_epi32(rt);
 784             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 785             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 786             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 787             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 788             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 789             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 790
 791             /* CUBIC SPLINE TABLE DISPERSION */
 792             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 793                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 794             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 795                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 796             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 797                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 798             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 799                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 800             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 801             Heps             = _mm256_mul_ps(vfeps,H);
 802             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 803             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 804             vvdw6            = _mm256_mul_ps(c6_00,VV);
 805             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 806             fvdw6            = _mm256_mul_ps(c6_00,FF);
 807
 808             /* CUBIC SPLINE TABLE REPULSION */
 809             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 810             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 811             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 812                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 813             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 814                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 815             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 816                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 817             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 818                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 819             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 820             Heps             = _mm256_mul_ps(vfeps,H);
 821             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 822             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 823             vvdw12           = _mm256_mul_ps(c12_00,VV);
 824             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 825             fvdw12           = _mm256_mul_ps(c12_00,FF);
 826             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 827             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 828
 829             /* Update potential sum for this i atom from the interaction with this j atom. */
 830             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 831             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 832
 833             fscal            = fvdw;
 834
 835             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = _mm256_mul_ps(fscal,dx00);
 839             ty               = _mm256_mul_ps(fscal,dy00);
 840             tz               = _mm256_mul_ps(fscal,dz00);
 841
 842             /* Update vectorial force */
 843             fix0             = _mm256_add_ps(fix0,tx);
 844             fiy0             = _mm256_add_ps(fiy0,ty);
 845             fiz0             = _mm256_add_ps(fiz0,tz);
 846
 847             fjx0             = _mm256_add_ps(fjx0,tx);
 848             fjy0             = _mm256_add_ps(fjy0,ty);
 849             fjz0             = _mm256_add_ps(fjz0,tz);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             /* COULOMB ELECTROSTATICS */
 856             velec            = _mm256_mul_ps(qq11,rinv11);
 857             felec            = _mm256_mul_ps(velec,rinvsq11);
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm256_andnot_ps(dummy_mask,velec);
 861             velecsum         = _mm256_add_ps(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 866
 867             /* Calculate temporary vectorial force */
 868             tx               = _mm256_mul_ps(fscal,dx11);
 869             ty               = _mm256_mul_ps(fscal,dy11);
 870             tz               = _mm256_mul_ps(fscal,dz11);
 871
 872             /* Update vectorial force */
 873             fix1             = _mm256_add_ps(fix1,tx);
 874             fiy1             = _mm256_add_ps(fiy1,ty);
 875             fiz1             = _mm256_add_ps(fiz1,tz);
 876
 877             fjx1             = _mm256_add_ps(fjx1,tx);
 878             fjy1             = _mm256_add_ps(fjy1,ty);
 879             fjz1             = _mm256_add_ps(fjz1,tz);
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             /* COULOMB ELECTROSTATICS */
 886             velec            = _mm256_mul_ps(qq12,rinv12);
 887             felec            = _mm256_mul_ps(velec,rinvsq12);
 888
 889             /* Update potential sum for this i atom from the interaction with this j atom. */
 890             velec            = _mm256_andnot_ps(dummy_mask,velec);
 891             velecsum         = _mm256_add_ps(velecsum,velec);
 892
 893             fscal            = felec;
 894
 895             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = _mm256_mul_ps(fscal,dx12);
 899             ty               = _mm256_mul_ps(fscal,dy12);
 900             tz               = _mm256_mul_ps(fscal,dz12);
 901
 902             /* Update vectorial force */
 903             fix1             = _mm256_add_ps(fix1,tx);
 904             fiy1             = _mm256_add_ps(fiy1,ty);
 905             fiz1             = _mm256_add_ps(fiz1,tz);
 906
 907             fjx2             = _mm256_add_ps(fjx2,tx);
 908             fjy2             = _mm256_add_ps(fjy2,ty);
 909             fjz2             = _mm256_add_ps(fjz2,tz);
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             /* COULOMB ELECTROSTATICS */
 916             velec            = _mm256_mul_ps(qq13,rinv13);
 917             felec            = _mm256_mul_ps(velec,rinvsq13);
 918
 919             /* Update potential sum for this i atom from the interaction with this j atom. */
 920             velec            = _mm256_andnot_ps(dummy_mask,velec);
 921             velecsum         = _mm256_add_ps(velecsum,velec);
 922
 923             fscal            = felec;
 924
 925             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 926
 927             /* Calculate temporary vectorial force */
 928             tx               = _mm256_mul_ps(fscal,dx13);
 929             ty               = _mm256_mul_ps(fscal,dy13);
 930             tz               = _mm256_mul_ps(fscal,dz13);
 931
 932             /* Update vectorial force */
 933             fix1             = _mm256_add_ps(fix1,tx);
 934             fiy1             = _mm256_add_ps(fiy1,ty);
 935             fiz1             = _mm256_add_ps(fiz1,tz);
 936
 937             fjx3             = _mm256_add_ps(fjx3,tx);
 938             fjy3             = _mm256_add_ps(fjy3,ty);
 939             fjz3             = _mm256_add_ps(fjz3,tz);
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             /* COULOMB ELECTROSTATICS */
 946             velec            = _mm256_mul_ps(qq21,rinv21);
 947             felec            = _mm256_mul_ps(velec,rinvsq21);
 948
 949             /* Update potential sum for this i atom from the interaction with this j atom. */
 950             velec            = _mm256_andnot_ps(dummy_mask,velec);
 951             velecsum         = _mm256_add_ps(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 956
 957             /* Calculate temporary vectorial force */
 958             tx               = _mm256_mul_ps(fscal,dx21);
 959             ty               = _mm256_mul_ps(fscal,dy21);
 960             tz               = _mm256_mul_ps(fscal,dz21);
 961
 962             /* Update vectorial force */
 963             fix2             = _mm256_add_ps(fix2,tx);
 964             fiy2             = _mm256_add_ps(fiy2,ty);
 965             fiz2             = _mm256_add_ps(fiz2,tz);
 966
 967             fjx1             = _mm256_add_ps(fjx1,tx);
 968             fjy1             = _mm256_add_ps(fjy1,ty);
 969             fjz1             = _mm256_add_ps(fjz1,tz);
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             /* COULOMB ELECTROSTATICS */
 976             velec            = _mm256_mul_ps(qq22,rinv22);
 977             felec            = _mm256_mul_ps(velec,rinvsq22);
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm256_andnot_ps(dummy_mask,velec);
 981             velecsum         = _mm256_add_ps(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm256_mul_ps(fscal,dx22);
 989             ty               = _mm256_mul_ps(fscal,dy22);
 990             tz               = _mm256_mul_ps(fscal,dz22);
 991
 992             /* Update vectorial force */
 993             fix2             = _mm256_add_ps(fix2,tx);
 994             fiy2             = _mm256_add_ps(fiy2,ty);
 995             fiz2             = _mm256_add_ps(fiz2,tz);
 996
 997             fjx2             = _mm256_add_ps(fjx2,tx);
 998             fjy2             = _mm256_add_ps(fjy2,ty);
 999             fjz2             = _mm256_add_ps(fjz2,tz);
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             /* COULOMB ELECTROSTATICS */
1006             velec            = _mm256_mul_ps(qq23,rinv23);
1007             felec            = _mm256_mul_ps(velec,rinvsq23);
1008
1009             /* Update potential sum for this i atom from the interaction with this j atom. */
1010             velec            = _mm256_andnot_ps(dummy_mask,velec);
1011             velecsum         = _mm256_add_ps(velecsum,velec);
1012
1013             fscal            = felec;
1014
1015             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = _mm256_mul_ps(fscal,dx23);
1019             ty               = _mm256_mul_ps(fscal,dy23);
1020             tz               = _mm256_mul_ps(fscal,dz23);
1021
1022             /* Update vectorial force */
1023             fix2             = _mm256_add_ps(fix2,tx);
1024             fiy2             = _mm256_add_ps(fiy2,ty);
1025             fiz2             = _mm256_add_ps(fiz2,tz);
1026
1027             fjx3             = _mm256_add_ps(fjx3,tx);
1028             fjy3             = _mm256_add_ps(fjy3,ty);
1029             fjz3             = _mm256_add_ps(fjz3,tz);
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             /* COULOMB ELECTROSTATICS */
1036             velec            = _mm256_mul_ps(qq31,rinv31);
1037             felec            = _mm256_mul_ps(velec,rinvsq31);
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _mm256_andnot_ps(dummy_mask,velec);
1041             velecsum         = _mm256_add_ps(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = _mm256_mul_ps(fscal,dx31);
1049             ty               = _mm256_mul_ps(fscal,dy31);
1050             tz               = _mm256_mul_ps(fscal,dz31);
1051
1052             /* Update vectorial force */
1053             fix3             = _mm256_add_ps(fix3,tx);
1054             fiy3             = _mm256_add_ps(fiy3,ty);
1055             fiz3             = _mm256_add_ps(fiz3,tz);
1056
1057             fjx1             = _mm256_add_ps(fjx1,tx);
1058             fjy1             = _mm256_add_ps(fjy1,ty);
1059             fjz1             = _mm256_add_ps(fjz1,tz);
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             /* COULOMB ELECTROSTATICS */
1066             velec            = _mm256_mul_ps(qq32,rinv32);
1067             felec            = _mm256_mul_ps(velec,rinvsq32);
1068
1069             /* Update potential sum for this i atom from the interaction with this j atom. */
1070             velec            = _mm256_andnot_ps(dummy_mask,velec);
1071             velecsum         = _mm256_add_ps(velecsum,velec);
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = _mm256_mul_ps(fscal,dx32);
1079             ty               = _mm256_mul_ps(fscal,dy32);
1080             tz               = _mm256_mul_ps(fscal,dz32);
1081
1082             /* Update vectorial force */
1083             fix3             = _mm256_add_ps(fix3,tx);
1084             fiy3             = _mm256_add_ps(fiy3,ty);
1085             fiz3             = _mm256_add_ps(fiz3,tz);
1086
1087             fjx2             = _mm256_add_ps(fjx2,tx);
1088             fjy2             = _mm256_add_ps(fjy2,ty);
1089             fjz2             = _mm256_add_ps(fjz2,tz);
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             /* COULOMB ELECTROSTATICS */
1096             velec            = _mm256_mul_ps(qq33,rinv33);
1097             felec            = _mm256_mul_ps(velec,rinvsq33);
1098
1099             /* Update potential sum for this i atom from the interaction with this j atom. */
1100             velec            = _mm256_andnot_ps(dummy_mask,velec);
1101             velecsum         = _mm256_add_ps(velecsum,velec);
1102
1103             fscal            = felec;
1104
1105             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1106
1107             /* Calculate temporary vectorial force */
1108             tx               = _mm256_mul_ps(fscal,dx33);
1109             ty               = _mm256_mul_ps(fscal,dy33);
1110             tz               = _mm256_mul_ps(fscal,dz33);
1111
1112             /* Update vectorial force */
1113             fix3             = _mm256_add_ps(fix3,tx);
1114             fiy3             = _mm256_add_ps(fiy3,ty);
1115             fiz3             = _mm256_add_ps(fiz3,tz);
1116
1117             fjx3             = _mm256_add_ps(fjx3,tx);
1118             fjy3             = _mm256_add_ps(fjy3,ty);
1119             fjz3             = _mm256_add_ps(fjz3,tz);
1120
1121             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1122             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1123             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1124             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1125             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1126             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1127             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1128             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1129
1130             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1131                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1132                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1133
1134             /* Inner loop uses 303 flops */
1135         }
1136
1137         /* End of innermost loop */
1138
1139         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1140                                                  f+i_coord_offset,fshift+i_shift_offset);
1141
1142         ggid                        = gid[iidx];
1143         /* Update potential energies */
1144         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1145         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1146
1147         /* Increment number of inner iterations */
1148         inneriter                  += j_index_end - j_index_start;
1149
1150         /* Outer loop uses 26 flops */
1151     }
1152
1153     /* Increment number of outer iterations */
1154     outeriter        += nri;
1155
1156     /* Update outer/inner flops */
1157
1158     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*303);
1159 }
1160 /*
1161  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_single
1162  * Electrostatics interaction: Coulomb
1163  * VdW interaction:            CubicSplineTable
1164  * Geometry:                   Water4-Water4
1165  * Calculate force/pot:        Force
1166  */
1167 void
1168 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_single
1169                     (t_nblist * gmx_restrict                nlist,
1170                      rvec * gmx_restrict                    xx,
1171                      rvec * gmx_restrict                    ff,
1172                      t_forcerec * gmx_restrict              fr,
1173                      t_mdatoms * gmx_restrict               mdatoms,
1174                      nb_kernel_data_t * gmx_restrict        kernel_data,
1175                      t_nrnb * gmx_restrict                  nrnb)
1176 {
1177     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1178      * just 0 for non-waters.
1179      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1180      * jnr indices corresponding to data put in the four positions in the SIMD register.
1181      */
1182     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1183     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1184     int              jnrA,jnrB,jnrC,jnrD;
1185     int              jnrE,jnrF,jnrG,jnrH;
1186     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1187     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1188     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1189     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1190     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1191     real             rcutoff_scalar;
1192     real             *shiftvec,*fshift,*x,*f;
1193     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1194     real             scratch[4*DIM];
1195     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1196     real *           vdwioffsetptr0;
1197     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1198     real *           vdwioffsetptr1;
1199     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1200     real *           vdwioffsetptr2;
1201     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1202     real *           vdwioffsetptr3;
1203     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1204     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1205     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1206     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1207     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1208     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1209     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1210     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1211     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1212     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1213     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1214     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1215     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1216     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1217     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1218     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1219     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1220     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1221     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1222     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1223     real             *charge;
1224     int              nvdwtype;
1225     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1226     int              *vdwtype;
1227     real             *vdwparam;
1228     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1229     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1230     __m256i          vfitab;
1231     __m128i          vfitab_lo,vfitab_hi;
1232     __m128i          ifour       = _mm_set1_epi32(4);
1233     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1234     real             *vftab;
1235     __m256           dummy_mask,cutoff_mask;
1236     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1237     __m256           one     = _mm256_set1_ps(1.0);
1238     __m256           two     = _mm256_set1_ps(2.0);
1239     x                = xx[0];
1240     f                = ff[0];
1241
1242     nri              = nlist->nri;
1243     iinr             = nlist->iinr;
1244     jindex           = nlist->jindex;
1245     jjnr             = nlist->jjnr;
1246     shiftidx         = nlist->shift;
1247     gid              = nlist->gid;
1248     shiftvec         = fr->shift_vec[0];
1249     fshift           = fr->fshift[0];
1250     facel            = _mm256_set1_ps(fr->epsfac);
1251     charge           = mdatoms->chargeA;
1252     nvdwtype         = fr->ntype;
1253     vdwparam         = fr->nbfp;
1254     vdwtype          = mdatoms->typeA;
1255
1256     vftab            = kernel_data->table_vdw->data;
1257     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
1258
1259     /* Setup water-specific parameters */
1260     inr              = nlist->iinr[0];
1261     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1262     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1263     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1264     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1265
1266     jq1              = _mm256_set1_ps(charge[inr+1]);
1267     jq2              = _mm256_set1_ps(charge[inr+2]);
1268     jq3              = _mm256_set1_ps(charge[inr+3]);
1269     vdwjidx0A        = 2*vdwtype[inr+0];
1270     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1271     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1272     qq11             = _mm256_mul_ps(iq1,jq1);
1273     qq12             = _mm256_mul_ps(iq1,jq2);
1274     qq13             = _mm256_mul_ps(iq1,jq3);
1275     qq21             = _mm256_mul_ps(iq2,jq1);
1276     qq22             = _mm256_mul_ps(iq2,jq2);
1277     qq23             = _mm256_mul_ps(iq2,jq3);
1278     qq31             = _mm256_mul_ps(iq3,jq1);
1279     qq32             = _mm256_mul_ps(iq3,jq2);
1280     qq33             = _mm256_mul_ps(iq3,jq3);
1281
1282     /* Avoid stupid compiler warnings */
1283     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1284     j_coord_offsetA = 0;
1285     j_coord_offsetB = 0;
1286     j_coord_offsetC = 0;
1287     j_coord_offsetD = 0;
1288     j_coord_offsetE = 0;
1289     j_coord_offsetF = 0;
1290     j_coord_offsetG = 0;
1291     j_coord_offsetH = 0;
1292
1293     outeriter        = 0;
1294     inneriter        = 0;
1295
1296     for(iidx=0;iidx<4*DIM;iidx++)
1297     {
1298         scratch[iidx] = 0.0;
1299     }
1300
1301     /* Start outer loop over neighborlists */
1302     for(iidx=0; iidx<nri; iidx++)
1303     {
1304         /* Load shift vector for this list */
1305         i_shift_offset   = DIM*shiftidx[iidx];
1306
1307         /* Load limits for loop over neighbors */
1308         j_index_start    = jindex[iidx];
1309         j_index_end      = jindex[iidx+1];
1310
1311         /* Get outer coordinate index */
1312         inr              = iinr[iidx];
1313         i_coord_offset   = DIM*inr;
1314
1315         /* Load i particle coords and add shift vector */
1316         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1317                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1318
1319         fix0             = _mm256_setzero_ps();
1320         fiy0             = _mm256_setzero_ps();
1321         fiz0             = _mm256_setzero_ps();
1322         fix1             = _mm256_setzero_ps();
1323         fiy1             = _mm256_setzero_ps();
1324         fiz1             = _mm256_setzero_ps();
1325         fix2             = _mm256_setzero_ps();
1326         fiy2             = _mm256_setzero_ps();
1327         fiz2             = _mm256_setzero_ps();
1328         fix3             = _mm256_setzero_ps();
1329         fiy3             = _mm256_setzero_ps();
1330         fiz3             = _mm256_setzero_ps();
1331
1332         /* Start inner kernel loop */
1333         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1334         {
1335
1336             /* Get j neighbor index, and coordinate index */
1337             jnrA             = jjnr[jidx];
1338             jnrB             = jjnr[jidx+1];
1339             jnrC             = jjnr[jidx+2];
1340             jnrD             = jjnr[jidx+3];
1341             jnrE             = jjnr[jidx+4];
1342             jnrF             = jjnr[jidx+5];
1343             jnrG             = jjnr[jidx+6];
1344             jnrH             = jjnr[jidx+7];
1345             j_coord_offsetA  = DIM*jnrA;
1346             j_coord_offsetB  = DIM*jnrB;
1347             j_coord_offsetC  = DIM*jnrC;
1348             j_coord_offsetD  = DIM*jnrD;
1349             j_coord_offsetE  = DIM*jnrE;
1350             j_coord_offsetF  = DIM*jnrF;
1351             j_coord_offsetG  = DIM*jnrG;
1352             j_coord_offsetH  = DIM*jnrH;
1353
1354             /* load j atom coordinates */
1355             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1356                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1357                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1358                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1359                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1360                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1361
1362             /* Calculate displacement vector */
1363             dx00             = _mm256_sub_ps(ix0,jx0);
1364             dy00             = _mm256_sub_ps(iy0,jy0);
1365             dz00             = _mm256_sub_ps(iz0,jz0);
1366             dx11             = _mm256_sub_ps(ix1,jx1);
1367             dy11             = _mm256_sub_ps(iy1,jy1);
1368             dz11             = _mm256_sub_ps(iz1,jz1);
1369             dx12             = _mm256_sub_ps(ix1,jx2);
1370             dy12             = _mm256_sub_ps(iy1,jy2);
1371             dz12             = _mm256_sub_ps(iz1,jz2);
1372             dx13             = _mm256_sub_ps(ix1,jx3);
1373             dy13             = _mm256_sub_ps(iy1,jy3);
1374             dz13             = _mm256_sub_ps(iz1,jz3);
1375             dx21             = _mm256_sub_ps(ix2,jx1);
1376             dy21             = _mm256_sub_ps(iy2,jy1);
1377             dz21             = _mm256_sub_ps(iz2,jz1);
1378             dx22             = _mm256_sub_ps(ix2,jx2);
1379             dy22             = _mm256_sub_ps(iy2,jy2);
1380             dz22             = _mm256_sub_ps(iz2,jz2);
1381             dx23             = _mm256_sub_ps(ix2,jx3);
1382             dy23             = _mm256_sub_ps(iy2,jy3);
1383             dz23             = _mm256_sub_ps(iz2,jz3);
1384             dx31             = _mm256_sub_ps(ix3,jx1);
1385             dy31             = _mm256_sub_ps(iy3,jy1);
1386             dz31             = _mm256_sub_ps(iz3,jz1);
1387             dx32             = _mm256_sub_ps(ix3,jx2);
1388             dy32             = _mm256_sub_ps(iy3,jy2);
1389             dz32             = _mm256_sub_ps(iz3,jz2);
1390             dx33             = _mm256_sub_ps(ix3,jx3);
1391             dy33             = _mm256_sub_ps(iy3,jy3);
1392             dz33             = _mm256_sub_ps(iz3,jz3);
1393
1394             /* Calculate squared distance and things based on it */
1395             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1396             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1397             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1398             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1399             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1400             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1401             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1402             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1403             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1404             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1405
1406             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1407             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1408             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1409             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1410             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1411             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1412             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1413             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1414             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1415             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1416
1417             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1418             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1419             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1420             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1421             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1422             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1423             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1424             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1425             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1426
1427             fjx0             = _mm256_setzero_ps();
1428             fjy0             = _mm256_setzero_ps();
1429             fjz0             = _mm256_setzero_ps();
1430             fjx1             = _mm256_setzero_ps();
1431             fjy1             = _mm256_setzero_ps();
1432             fjz1             = _mm256_setzero_ps();
1433             fjx2             = _mm256_setzero_ps();
1434             fjy2             = _mm256_setzero_ps();
1435             fjz2             = _mm256_setzero_ps();
1436             fjx3             = _mm256_setzero_ps();
1437             fjy3             = _mm256_setzero_ps();
1438             fjz3             = _mm256_setzero_ps();
1439
1440             /**************************
1441              * CALCULATE INTERACTIONS *
1442              **************************/
1443
1444             r00              = _mm256_mul_ps(rsq00,rinv00);
1445
1446             /* Calculate table index by multiplying r with table scale and truncate to integer */
1447             rt               = _mm256_mul_ps(r00,vftabscale);
1448             vfitab           = _mm256_cvttps_epi32(rt);
1449             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1450             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1451             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1452             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1453             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1454             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1455
1456             /* CUBIC SPLINE TABLE DISPERSION */
1457             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1458                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1459             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1460                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1461             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1462                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1463             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1464                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1465             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1466             Heps             = _mm256_mul_ps(vfeps,H);
1467             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1468             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1469             fvdw6            = _mm256_mul_ps(c6_00,FF);
1470
1471             /* CUBIC SPLINE TABLE REPULSION */
1472             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1473             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1474             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1475                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1476             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1477                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1478             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1479                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1480             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1481                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1482             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1483             Heps             = _mm256_mul_ps(vfeps,H);
1484             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1485             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1486             fvdw12           = _mm256_mul_ps(c12_00,FF);
1487             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1488
1489             fscal            = fvdw;
1490
1491             /* Calculate temporary vectorial force */
1492             tx               = _mm256_mul_ps(fscal,dx00);
1493             ty               = _mm256_mul_ps(fscal,dy00);
1494             tz               = _mm256_mul_ps(fscal,dz00);
1495
1496             /* Update vectorial force */
1497             fix0             = _mm256_add_ps(fix0,tx);
1498             fiy0             = _mm256_add_ps(fiy0,ty);
1499             fiz0             = _mm256_add_ps(fiz0,tz);
1500
1501             fjx0             = _mm256_add_ps(fjx0,tx);
1502             fjy0             = _mm256_add_ps(fjy0,ty);
1503             fjz0             = _mm256_add_ps(fjz0,tz);
1504
1505             /**************************
1506              * CALCULATE INTERACTIONS *
1507              **************************/
1508
1509             /* COULOMB ELECTROSTATICS */
1510             velec            = _mm256_mul_ps(qq11,rinv11);
1511             felec            = _mm256_mul_ps(velec,rinvsq11);
1512
1513             fscal            = felec;
1514
1515             /* Calculate temporary vectorial force */
1516             tx               = _mm256_mul_ps(fscal,dx11);
1517             ty               = _mm256_mul_ps(fscal,dy11);
1518             tz               = _mm256_mul_ps(fscal,dz11);
1519
1520             /* Update vectorial force */
1521             fix1             = _mm256_add_ps(fix1,tx);
1522             fiy1             = _mm256_add_ps(fiy1,ty);
1523             fiz1             = _mm256_add_ps(fiz1,tz);
1524
1525             fjx1             = _mm256_add_ps(fjx1,tx);
1526             fjy1             = _mm256_add_ps(fjy1,ty);
1527             fjz1             = _mm256_add_ps(fjz1,tz);
1528
1529             /**************************
1530              * CALCULATE INTERACTIONS *
1531              **************************/
1532
1533             /* COULOMB ELECTROSTATICS */
1534             velec            = _mm256_mul_ps(qq12,rinv12);
1535             felec            = _mm256_mul_ps(velec,rinvsq12);
1536
1537             fscal            = felec;
1538
1539             /* Calculate temporary vectorial force */
1540             tx               = _mm256_mul_ps(fscal,dx12);
1541             ty               = _mm256_mul_ps(fscal,dy12);
1542             tz               = _mm256_mul_ps(fscal,dz12);
1543
1544             /* Update vectorial force */
1545             fix1             = _mm256_add_ps(fix1,tx);
1546             fiy1             = _mm256_add_ps(fiy1,ty);
1547             fiz1             = _mm256_add_ps(fiz1,tz);
1548
1549             fjx2             = _mm256_add_ps(fjx2,tx);
1550             fjy2             = _mm256_add_ps(fjy2,ty);
1551             fjz2             = _mm256_add_ps(fjz2,tz);
1552
1553             /**************************
1554              * CALCULATE INTERACTIONS *
1555              **************************/
1556
1557             /* COULOMB ELECTROSTATICS */
1558             velec            = _mm256_mul_ps(qq13,rinv13);
1559             felec            = _mm256_mul_ps(velec,rinvsq13);
1560
1561             fscal            = felec;
1562
1563             /* Calculate temporary vectorial force */
1564             tx               = _mm256_mul_ps(fscal,dx13);
1565             ty               = _mm256_mul_ps(fscal,dy13);
1566             tz               = _mm256_mul_ps(fscal,dz13);
1567
1568             /* Update vectorial force */
1569             fix1             = _mm256_add_ps(fix1,tx);
1570             fiy1             = _mm256_add_ps(fiy1,ty);
1571             fiz1             = _mm256_add_ps(fiz1,tz);
1572
1573             fjx3             = _mm256_add_ps(fjx3,tx);
1574             fjy3             = _mm256_add_ps(fjy3,ty);
1575             fjz3             = _mm256_add_ps(fjz3,tz);
1576
1577             /**************************
1578              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             /* COULOMB ELECTROSTATICS */
1582             velec            = _mm256_mul_ps(qq21,rinv21);
1583             felec            = _mm256_mul_ps(velec,rinvsq21);
1584
1585             fscal            = felec;
1586
1587             /* Calculate temporary vectorial force */
1588             tx               = _mm256_mul_ps(fscal,dx21);
1589             ty               = _mm256_mul_ps(fscal,dy21);
1590             tz               = _mm256_mul_ps(fscal,dz21);
1591
1592             /* Update vectorial force */
1593             fix2             = _mm256_add_ps(fix2,tx);
1594             fiy2             = _mm256_add_ps(fiy2,ty);
1595             fiz2             = _mm256_add_ps(fiz2,tz);
1596
1597             fjx1             = _mm256_add_ps(fjx1,tx);
1598             fjy1             = _mm256_add_ps(fjy1,ty);
1599             fjz1             = _mm256_add_ps(fjz1,tz);
1600
1601             /**************************
1602              * CALCULATE INTERACTIONS *
1603              **************************/
1604
1605             /* COULOMB ELECTROSTATICS */
1606             velec            = _mm256_mul_ps(qq22,rinv22);
1607             felec            = _mm256_mul_ps(velec,rinvsq22);
1608
1609             fscal            = felec;
1610
1611             /* Calculate temporary vectorial force */
1612             tx               = _mm256_mul_ps(fscal,dx22);
1613             ty               = _mm256_mul_ps(fscal,dy22);
1614             tz               = _mm256_mul_ps(fscal,dz22);
1615
1616             /* Update vectorial force */
1617             fix2             = _mm256_add_ps(fix2,tx);
1618             fiy2             = _mm256_add_ps(fiy2,ty);
1619             fiz2             = _mm256_add_ps(fiz2,tz);
1620
1621             fjx2             = _mm256_add_ps(fjx2,tx);
1622             fjy2             = _mm256_add_ps(fjy2,ty);
1623             fjz2             = _mm256_add_ps(fjz2,tz);
1624
1625             /**************************
1626              * CALCULATE INTERACTIONS *
1627              **************************/
1628
1629             /* COULOMB ELECTROSTATICS */
1630             velec            = _mm256_mul_ps(qq23,rinv23);
1631             felec            = _mm256_mul_ps(velec,rinvsq23);
1632
1633             fscal            = felec;
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm256_mul_ps(fscal,dx23);
1637             ty               = _mm256_mul_ps(fscal,dy23);
1638             tz               = _mm256_mul_ps(fscal,dz23);
1639
1640             /* Update vectorial force */
1641             fix2             = _mm256_add_ps(fix2,tx);
1642             fiy2             = _mm256_add_ps(fiy2,ty);
1643             fiz2             = _mm256_add_ps(fiz2,tz);
1644
1645             fjx3             = _mm256_add_ps(fjx3,tx);
1646             fjy3             = _mm256_add_ps(fjy3,ty);
1647             fjz3             = _mm256_add_ps(fjz3,tz);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             /* COULOMB ELECTROSTATICS */
1654             velec            = _mm256_mul_ps(qq31,rinv31);
1655             felec            = _mm256_mul_ps(velec,rinvsq31);
1656
1657             fscal            = felec;
1658
1659             /* Calculate temporary vectorial force */
1660             tx               = _mm256_mul_ps(fscal,dx31);
1661             ty               = _mm256_mul_ps(fscal,dy31);
1662             tz               = _mm256_mul_ps(fscal,dz31);
1663
1664             /* Update vectorial force */
1665             fix3             = _mm256_add_ps(fix3,tx);
1666             fiy3             = _mm256_add_ps(fiy3,ty);
1667             fiz3             = _mm256_add_ps(fiz3,tz);
1668
1669             fjx1             = _mm256_add_ps(fjx1,tx);
1670             fjy1             = _mm256_add_ps(fjy1,ty);
1671             fjz1             = _mm256_add_ps(fjz1,tz);
1672
1673             /**************************
1674              * CALCULATE INTERACTIONS *
1675              **************************/
1676
1677             /* COULOMB ELECTROSTATICS */
1678             velec            = _mm256_mul_ps(qq32,rinv32);
1679             felec            = _mm256_mul_ps(velec,rinvsq32);
1680
1681             fscal            = felec;
1682
1683             /* Calculate temporary vectorial force */
1684             tx               = _mm256_mul_ps(fscal,dx32);
1685             ty               = _mm256_mul_ps(fscal,dy32);
1686             tz               = _mm256_mul_ps(fscal,dz32);
1687
1688             /* Update vectorial force */
1689             fix3             = _mm256_add_ps(fix3,tx);
1690             fiy3             = _mm256_add_ps(fiy3,ty);
1691             fiz3             = _mm256_add_ps(fiz3,tz);
1692
1693             fjx2             = _mm256_add_ps(fjx2,tx);
1694             fjy2             = _mm256_add_ps(fjy2,ty);
1695             fjz2             = _mm256_add_ps(fjz2,tz);
1696
1697             /**************************
1698              * CALCULATE INTERACTIONS *
1699              **************************/
1700
1701             /* COULOMB ELECTROSTATICS */
1702             velec            = _mm256_mul_ps(qq33,rinv33);
1703             felec            = _mm256_mul_ps(velec,rinvsq33);
1704
1705             fscal            = felec;
1706
1707             /* Calculate temporary vectorial force */
1708             tx               = _mm256_mul_ps(fscal,dx33);
1709             ty               = _mm256_mul_ps(fscal,dy33);
1710             tz               = _mm256_mul_ps(fscal,dz33);
1711
1712             /* Update vectorial force */
1713             fix3             = _mm256_add_ps(fix3,tx);
1714             fiy3             = _mm256_add_ps(fiy3,ty);
1715             fiz3             = _mm256_add_ps(fiz3,tz);
1716
1717             fjx3             = _mm256_add_ps(fjx3,tx);
1718             fjy3             = _mm256_add_ps(fjy3,ty);
1719             fjz3             = _mm256_add_ps(fjz3,tz);
1720
1721             fjptrA             = f+j_coord_offsetA;
1722             fjptrB             = f+j_coord_offsetB;
1723             fjptrC             = f+j_coord_offsetC;
1724             fjptrD             = f+j_coord_offsetD;
1725             fjptrE             = f+j_coord_offsetE;
1726             fjptrF             = f+j_coord_offsetF;
1727             fjptrG             = f+j_coord_offsetG;
1728             fjptrH             = f+j_coord_offsetH;
1729
1730             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1731                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1732                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1733
1734             /* Inner loop uses 285 flops */
1735         }
1736
1737         if(jidx<j_index_end)
1738         {
1739
1740             /* Get j neighbor index, and coordinate index */
1741             jnrlistA         = jjnr[jidx];
1742             jnrlistB         = jjnr[jidx+1];
1743             jnrlistC         = jjnr[jidx+2];
1744             jnrlistD         = jjnr[jidx+3];
1745             jnrlistE         = jjnr[jidx+4];
1746             jnrlistF         = jjnr[jidx+5];
1747             jnrlistG         = jjnr[jidx+6];
1748             jnrlistH         = jjnr[jidx+7];
1749             /* Sign of each element will be negative for non-real atoms.
1750              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1751              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1752              */
1753             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1754                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1755
1756             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1757             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1758             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1759             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1760             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1761             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1762             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1763             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1764             j_coord_offsetA  = DIM*jnrA;
1765             j_coord_offsetB  = DIM*jnrB;
1766             j_coord_offsetC  = DIM*jnrC;
1767             j_coord_offsetD  = DIM*jnrD;
1768             j_coord_offsetE  = DIM*jnrE;
1769             j_coord_offsetF  = DIM*jnrF;
1770             j_coord_offsetG  = DIM*jnrG;
1771             j_coord_offsetH  = DIM*jnrH;
1772
1773             /* load j atom coordinates */
1774             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1775                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1776                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1777                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1778                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1779                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1780
1781             /* Calculate displacement vector */
1782             dx00             = _mm256_sub_ps(ix0,jx0);
1783             dy00             = _mm256_sub_ps(iy0,jy0);
1784             dz00             = _mm256_sub_ps(iz0,jz0);
1785             dx11             = _mm256_sub_ps(ix1,jx1);
1786             dy11             = _mm256_sub_ps(iy1,jy1);
1787             dz11             = _mm256_sub_ps(iz1,jz1);
1788             dx12             = _mm256_sub_ps(ix1,jx2);
1789             dy12             = _mm256_sub_ps(iy1,jy2);
1790             dz12             = _mm256_sub_ps(iz1,jz2);
1791             dx13             = _mm256_sub_ps(ix1,jx3);
1792             dy13             = _mm256_sub_ps(iy1,jy3);
1793             dz13             = _mm256_sub_ps(iz1,jz3);
1794             dx21             = _mm256_sub_ps(ix2,jx1);
1795             dy21             = _mm256_sub_ps(iy2,jy1);
1796             dz21             = _mm256_sub_ps(iz2,jz1);
1797             dx22             = _mm256_sub_ps(ix2,jx2);
1798             dy22             = _mm256_sub_ps(iy2,jy2);
1799             dz22             = _mm256_sub_ps(iz2,jz2);
1800             dx23             = _mm256_sub_ps(ix2,jx3);
1801             dy23             = _mm256_sub_ps(iy2,jy3);
1802             dz23             = _mm256_sub_ps(iz2,jz3);
1803             dx31             = _mm256_sub_ps(ix3,jx1);
1804             dy31             = _mm256_sub_ps(iy3,jy1);
1805             dz31             = _mm256_sub_ps(iz3,jz1);
1806             dx32             = _mm256_sub_ps(ix3,jx2);
1807             dy32             = _mm256_sub_ps(iy3,jy2);
1808             dz32             = _mm256_sub_ps(iz3,jz2);
1809             dx33             = _mm256_sub_ps(ix3,jx3);
1810             dy33             = _mm256_sub_ps(iy3,jy3);
1811             dz33             = _mm256_sub_ps(iz3,jz3);
1812
1813             /* Calculate squared distance and things based on it */
1814             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1815             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1816             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1817             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1818             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1819             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1820             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1821             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1822             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1823             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1824
1825             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
1826             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1827             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1828             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1829             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1830             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1831             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1832             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1833             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1834             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1835
1836             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1837             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1838             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1839             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1840             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1841             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1842             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1843             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1844             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1845
1846             fjx0             = _mm256_setzero_ps();
1847             fjy0             = _mm256_setzero_ps();
1848             fjz0             = _mm256_setzero_ps();
1849             fjx1             = _mm256_setzero_ps();
1850             fjy1             = _mm256_setzero_ps();
1851             fjz1             = _mm256_setzero_ps();
1852             fjx2             = _mm256_setzero_ps();
1853             fjy2             = _mm256_setzero_ps();
1854             fjz2             = _mm256_setzero_ps();
1855             fjx3             = _mm256_setzero_ps();
1856             fjy3             = _mm256_setzero_ps();
1857             fjz3             = _mm256_setzero_ps();
1858
1859             /**************************
1860              * CALCULATE INTERACTIONS *
1861              **************************/
1862
1863             r00              = _mm256_mul_ps(rsq00,rinv00);
1864             r00              = _mm256_andnot_ps(dummy_mask,r00);
1865
1866             /* Calculate table index by multiplying r with table scale and truncate to integer */
1867             rt               = _mm256_mul_ps(r00,vftabscale);
1868             vfitab           = _mm256_cvttps_epi32(rt);
1869             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1870             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1871             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
1872             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
1873             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
1874             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
1875
1876             /* CUBIC SPLINE TABLE DISPERSION */
1877             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1878                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1879             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1880                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1881             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1882                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1883             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1884                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1885             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1886             Heps             = _mm256_mul_ps(vfeps,H);
1887             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1888             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1889             fvdw6            = _mm256_mul_ps(c6_00,FF);
1890
1891             /* CUBIC SPLINE TABLE REPULSION */
1892             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
1893             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
1894             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1895                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1896             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1897                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1898             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1899                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1900             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1901                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1902             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1903             Heps             = _mm256_mul_ps(vfeps,H);
1904             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1905             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1906             fvdw12           = _mm256_mul_ps(c12_00,FF);
1907             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1908
1909             fscal            = fvdw;
1910
1911             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1912
1913             /* Calculate temporary vectorial force */
1914             tx               = _mm256_mul_ps(fscal,dx00);
1915             ty               = _mm256_mul_ps(fscal,dy00);
1916             tz               = _mm256_mul_ps(fscal,dz00);
1917
1918             /* Update vectorial force */
1919             fix0             = _mm256_add_ps(fix0,tx);
1920             fiy0             = _mm256_add_ps(fiy0,ty);
1921             fiz0             = _mm256_add_ps(fiz0,tz);
1922
1923             fjx0             = _mm256_add_ps(fjx0,tx);
1924             fjy0             = _mm256_add_ps(fjy0,ty);
1925             fjz0             = _mm256_add_ps(fjz0,tz);
1926
1927             /**************************
1928              * CALCULATE INTERACTIONS *
1929              **************************/
1930
1931             /* COULOMB ELECTROSTATICS */
1932             velec            = _mm256_mul_ps(qq11,rinv11);
1933             felec            = _mm256_mul_ps(velec,rinvsq11);
1934
1935             fscal            = felec;
1936
1937             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1938
1939             /* Calculate temporary vectorial force */
1940             tx               = _mm256_mul_ps(fscal,dx11);
1941             ty               = _mm256_mul_ps(fscal,dy11);
1942             tz               = _mm256_mul_ps(fscal,dz11);
1943
1944             /* Update vectorial force */
1945             fix1             = _mm256_add_ps(fix1,tx);
1946             fiy1             = _mm256_add_ps(fiy1,ty);
1947             fiz1             = _mm256_add_ps(fiz1,tz);
1948
1949             fjx1             = _mm256_add_ps(fjx1,tx);
1950             fjy1             = _mm256_add_ps(fjy1,ty);
1951             fjz1             = _mm256_add_ps(fjz1,tz);
1952
1953             /**************************
1954              * CALCULATE INTERACTIONS *
1955              **************************/
1956
1957             /* COULOMB ELECTROSTATICS */
1958             velec            = _mm256_mul_ps(qq12,rinv12);
1959             felec            = _mm256_mul_ps(velec,rinvsq12);
1960
1961             fscal            = felec;
1962
1963             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1964
1965             /* Calculate temporary vectorial force */
1966             tx               = _mm256_mul_ps(fscal,dx12);
1967             ty               = _mm256_mul_ps(fscal,dy12);
1968             tz               = _mm256_mul_ps(fscal,dz12);
1969
1970             /* Update vectorial force */
1971             fix1             = _mm256_add_ps(fix1,tx);
1972             fiy1             = _mm256_add_ps(fiy1,ty);
1973             fiz1             = _mm256_add_ps(fiz1,tz);
1974
1975             fjx2             = _mm256_add_ps(fjx2,tx);
1976             fjy2             = _mm256_add_ps(fjy2,ty);
1977             fjz2             = _mm256_add_ps(fjz2,tz);
1978
1979             /**************************
1980              * CALCULATE INTERACTIONS *
1981              **************************/
1982
1983             /* COULOMB ELECTROSTATICS */
1984             velec            = _mm256_mul_ps(qq13,rinv13);
1985             felec            = _mm256_mul_ps(velec,rinvsq13);
1986
1987             fscal            = felec;
1988
1989             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1990
1991             /* Calculate temporary vectorial force */
1992             tx               = _mm256_mul_ps(fscal,dx13);
1993             ty               = _mm256_mul_ps(fscal,dy13);
1994             tz               = _mm256_mul_ps(fscal,dz13);
1995
1996             /* Update vectorial force */
1997             fix1             = _mm256_add_ps(fix1,tx);
1998             fiy1             = _mm256_add_ps(fiy1,ty);
1999             fiz1             = _mm256_add_ps(fiz1,tz);
2000
2001             fjx3             = _mm256_add_ps(fjx3,tx);
2002             fjy3             = _mm256_add_ps(fjy3,ty);
2003             fjz3             = _mm256_add_ps(fjz3,tz);
2004
2005             /**************************
2006              * CALCULATE INTERACTIONS *
2007              **************************/
2008
2009             /* COULOMB ELECTROSTATICS */
2010             velec            = _mm256_mul_ps(qq21,rinv21);
2011             felec            = _mm256_mul_ps(velec,rinvsq21);
2012
2013             fscal            = felec;
2014
2015             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2016
2017             /* Calculate temporary vectorial force */
2018             tx               = _mm256_mul_ps(fscal,dx21);
2019             ty               = _mm256_mul_ps(fscal,dy21);
2020             tz               = _mm256_mul_ps(fscal,dz21);
2021
2022             /* Update vectorial force */
2023             fix2             = _mm256_add_ps(fix2,tx);
2024             fiy2             = _mm256_add_ps(fiy2,ty);
2025             fiz2             = _mm256_add_ps(fiz2,tz);
2026
2027             fjx1             = _mm256_add_ps(fjx1,tx);
2028             fjy1             = _mm256_add_ps(fjy1,ty);
2029             fjz1             = _mm256_add_ps(fjz1,tz);
2030
2031             /**************************
2032              * CALCULATE INTERACTIONS *
2033              **************************/
2034
2035             /* COULOMB ELECTROSTATICS */
2036             velec            = _mm256_mul_ps(qq22,rinv22);
2037             felec            = _mm256_mul_ps(velec,rinvsq22);
2038
2039             fscal            = felec;
2040
2041             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2042
2043             /* Calculate temporary vectorial force */
2044             tx               = _mm256_mul_ps(fscal,dx22);
2045             ty               = _mm256_mul_ps(fscal,dy22);
2046             tz               = _mm256_mul_ps(fscal,dz22);
2047
2048             /* Update vectorial force */
2049             fix2             = _mm256_add_ps(fix2,tx);
2050             fiy2             = _mm256_add_ps(fiy2,ty);
2051             fiz2             = _mm256_add_ps(fiz2,tz);
2052
2053             fjx2             = _mm256_add_ps(fjx2,tx);
2054             fjy2             = _mm256_add_ps(fjy2,ty);
2055             fjz2             = _mm256_add_ps(fjz2,tz);
2056
2057             /**************************
2058              * CALCULATE INTERACTIONS *
2059              **************************/
2060
2061             /* COULOMB ELECTROSTATICS */
2062             velec            = _mm256_mul_ps(qq23,rinv23);
2063             felec            = _mm256_mul_ps(velec,rinvsq23);
2064
2065             fscal            = felec;
2066
2067             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2068
2069             /* Calculate temporary vectorial force */
2070             tx               = _mm256_mul_ps(fscal,dx23);
2071             ty               = _mm256_mul_ps(fscal,dy23);
2072             tz               = _mm256_mul_ps(fscal,dz23);
2073
2074             /* Update vectorial force */
2075             fix2             = _mm256_add_ps(fix2,tx);
2076             fiy2             = _mm256_add_ps(fiy2,ty);
2077             fiz2             = _mm256_add_ps(fiz2,tz);
2078
2079             fjx3             = _mm256_add_ps(fjx3,tx);
2080             fjy3             = _mm256_add_ps(fjy3,ty);
2081             fjz3             = _mm256_add_ps(fjz3,tz);
2082
2083             /**************************
2084              * CALCULATE INTERACTIONS *
2085              **************************/
2086
2087             /* COULOMB ELECTROSTATICS */
2088             velec            = _mm256_mul_ps(qq31,rinv31);
2089             felec            = _mm256_mul_ps(velec,rinvsq31);
2090
2091             fscal            = felec;
2092
2093             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2094
2095             /* Calculate temporary vectorial force */
2096             tx               = _mm256_mul_ps(fscal,dx31);
2097             ty               = _mm256_mul_ps(fscal,dy31);
2098             tz               = _mm256_mul_ps(fscal,dz31);
2099
2100             /* Update vectorial force */
2101             fix3             = _mm256_add_ps(fix3,tx);
2102             fiy3             = _mm256_add_ps(fiy3,ty);
2103             fiz3             = _mm256_add_ps(fiz3,tz);
2104
2105             fjx1             = _mm256_add_ps(fjx1,tx);
2106             fjy1             = _mm256_add_ps(fjy1,ty);
2107             fjz1             = _mm256_add_ps(fjz1,tz);
2108
2109             /**************************
2110              * CALCULATE INTERACTIONS *
2111              **************************/
2112
2113             /* COULOMB ELECTROSTATICS */
2114             velec            = _mm256_mul_ps(qq32,rinv32);
2115             felec            = _mm256_mul_ps(velec,rinvsq32);
2116
2117             fscal            = felec;
2118
2119             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2120
2121             /* Calculate temporary vectorial force */
2122             tx               = _mm256_mul_ps(fscal,dx32);
2123             ty               = _mm256_mul_ps(fscal,dy32);
2124             tz               = _mm256_mul_ps(fscal,dz32);
2125
2126             /* Update vectorial force */
2127             fix3             = _mm256_add_ps(fix3,tx);
2128             fiy3             = _mm256_add_ps(fiy3,ty);
2129             fiz3             = _mm256_add_ps(fiz3,tz);
2130
2131             fjx2             = _mm256_add_ps(fjx2,tx);
2132             fjy2             = _mm256_add_ps(fjy2,ty);
2133             fjz2             = _mm256_add_ps(fjz2,tz);
2134
2135             /**************************
2136              * CALCULATE INTERACTIONS *
2137              **************************/
2138
2139             /* COULOMB ELECTROSTATICS */
2140             velec            = _mm256_mul_ps(qq33,rinv33);
2141             felec            = _mm256_mul_ps(velec,rinvsq33);
2142
2143             fscal            = felec;
2144
2145             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2146
2147             /* Calculate temporary vectorial force */
2148             tx               = _mm256_mul_ps(fscal,dx33);
2149             ty               = _mm256_mul_ps(fscal,dy33);
2150             tz               = _mm256_mul_ps(fscal,dz33);
2151
2152             /* Update vectorial force */
2153             fix3             = _mm256_add_ps(fix3,tx);
2154             fiy3             = _mm256_add_ps(fiy3,ty);
2155             fiz3             = _mm256_add_ps(fiz3,tz);
2156
2157             fjx3             = _mm256_add_ps(fjx3,tx);
2158             fjy3             = _mm256_add_ps(fjy3,ty);
2159             fjz3             = _mm256_add_ps(fjz3,tz);
2160
2161             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2162             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2163             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2164             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2165             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2166             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2167             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2168             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2169
2170             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2171                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2172                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2173
2174             /* Inner loop uses 286 flops */
2175         }
2176
2177         /* End of innermost loop */
2178
2179         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2180                                                  f+i_coord_offset,fshift+i_shift_offset);
2181
2182         /* Increment number of inner iterations */
2183         inneriter                  += j_index_end - j_index_start;
2184
2185         /* Outer loop uses 24 flops */
2186     }
2187
2188     /* Increment number of outer iterations */
2189     outeriter        += nri;
2190
2191     /* Update outer/inner flops */
2192
2193     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*286);
2194 }