src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     int              nvdwtype;
  92     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  96     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  97     __m256i          vfitab;
  98     __m128i          vfitab_lo,vfitab_hi;
  99     __m128i          ifour       = _mm_set1_epi32(4);
 100     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 101     real             *vftab;
 102     __m256           dummy_mask,cutoff_mask;
 103     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 104     __m256           one     = _mm256_set1_ps(1.0);
 105     __m256           two     = _mm256_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 123
 124     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128     j_coord_offsetC = 0;
 129     j_coord_offsetD = 0;
 130     j_coord_offsetE = 0;
 131     j_coord_offsetF = 0;
 132     j_coord_offsetG = 0;
 133     j_coord_offsetH = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     for(iidx=0;iidx<4*DIM;iidx++)
 139     {
 140         scratch[iidx] = 0.0;
 141     }
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 159
 160         fix0             = _mm256_setzero_ps();
 161         fiy0             = _mm256_setzero_ps();
 162         fiz0             = _mm256_setzero_ps();
 163
 164         /* Load parameters for i particles */
 165         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 166
 167         /* Reset potential sums */
 168         vvdwsum          = _mm256_setzero_ps();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             jnrC             = jjnr[jidx+2];
 178             jnrD             = jjnr[jidx+3];
 179             jnrE             = jjnr[jidx+4];
 180             jnrF             = jjnr[jidx+5];
 181             jnrG             = jjnr[jidx+6];
 182             jnrH             = jjnr[jidx+7];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185             j_coord_offsetC  = DIM*jnrC;
 186             j_coord_offsetD  = DIM*jnrD;
 187             j_coord_offsetE  = DIM*jnrE;
 188             j_coord_offsetF  = DIM*jnrF;
 189             j_coord_offsetG  = DIM*jnrG;
 190             j_coord_offsetH  = DIM*jnrH;
 191
 192             /* load j atom coordinates */
 193             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 195                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 196                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 197                                                  &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm256_sub_ps(ix0,jx0);
 201             dy00             = _mm256_sub_ps(iy0,jy0);
 202             dz00             = _mm256_sub_ps(iz0,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 206
 207             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 208
 209             /* Load parameters for j particles */
 210             vdwjidx0A        = 2*vdwtype[jnrA+0];
 211             vdwjidx0B        = 2*vdwtype[jnrB+0];
 212             vdwjidx0C        = 2*vdwtype[jnrC+0];
 213             vdwjidx0D        = 2*vdwtype[jnrD+0];
 214             vdwjidx0E        = 2*vdwtype[jnrE+0];
 215             vdwjidx0F        = 2*vdwtype[jnrF+0];
 216             vdwjidx0G        = 2*vdwtype[jnrG+0];
 217             vdwjidx0H        = 2*vdwtype[jnrH+0];
 218
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             r00              = _mm256_mul_ps(rsq00,rinv00);
 224
 225             /* Compute parameters for interactions between i and j atoms */
 226             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 227                                             vdwioffsetptr0+vdwjidx0B,
 228                                             vdwioffsetptr0+vdwjidx0C,
 229                                             vdwioffsetptr0+vdwjidx0D,
 230                                             vdwioffsetptr0+vdwjidx0E,
 231                                             vdwioffsetptr0+vdwjidx0F,
 232                                             vdwioffsetptr0+vdwjidx0G,
 233                                             vdwioffsetptr0+vdwjidx0H,
 234                                             &c6_00,&c12_00);
 235
 236             /* Calculate table index by multiplying r with table scale and truncate to integer */
 237             rt               = _mm256_mul_ps(r00,vftabscale);
 238             vfitab           = _mm256_cvttps_epi32(rt);
 239             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 240             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 241             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 242             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 243             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 244             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 245
 246             /* CUBIC SPLINE TABLE DISPERSION */
 247             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 248                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 249             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 250                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 251             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 252                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 253             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 254                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 255             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 256             Heps             = _mm256_mul_ps(vfeps,H);
 257             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 258             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 259             vvdw6            = _mm256_mul_ps(c6_00,VV);
 260             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 261             fvdw6            = _mm256_mul_ps(c6_00,FF);
 262
 263             /* CUBIC SPLINE TABLE REPULSION */
 264             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 265             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 266             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 267                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 268             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 269                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 270             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 271                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 272             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 273                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 274             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 275             Heps             = _mm256_mul_ps(vfeps,H);
 276             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 277             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 278             vvdw12           = _mm256_mul_ps(c12_00,VV);
 279             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 280             fvdw12           = _mm256_mul_ps(c12_00,FF);
 281             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 282             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 283
 284             /* Update potential sum for this i atom from the interaction with this j atom. */
 285             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 286
 287             fscal            = fvdw;
 288
 289             /* Calculate temporary vectorial force */
 290             tx               = _mm256_mul_ps(fscal,dx00);
 291             ty               = _mm256_mul_ps(fscal,dy00);
 292             tz               = _mm256_mul_ps(fscal,dz00);
 293
 294             /* Update vectorial force */
 295             fix0             = _mm256_add_ps(fix0,tx);
 296             fiy0             = _mm256_add_ps(fiy0,ty);
 297             fiz0             = _mm256_add_ps(fiz0,tz);
 298
 299             fjptrA             = f+j_coord_offsetA;
 300             fjptrB             = f+j_coord_offsetB;
 301             fjptrC             = f+j_coord_offsetC;
 302             fjptrD             = f+j_coord_offsetD;
 303             fjptrE             = f+j_coord_offsetE;
 304             fjptrF             = f+j_coord_offsetF;
 305             fjptrG             = f+j_coord_offsetG;
 306             fjptrH             = f+j_coord_offsetH;
 307             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 308
 309             /* Inner loop uses 56 flops */
 310         }
 311
 312         if(jidx<j_index_end)
 313         {
 314
 315             /* Get j neighbor index, and coordinate index */
 316             jnrlistA         = jjnr[jidx];
 317             jnrlistB         = jjnr[jidx+1];
 318             jnrlistC         = jjnr[jidx+2];
 319             jnrlistD         = jjnr[jidx+3];
 320             jnrlistE         = jjnr[jidx+4];
 321             jnrlistF         = jjnr[jidx+5];
 322             jnrlistG         = jjnr[jidx+6];
 323             jnrlistH         = jjnr[jidx+7];
 324             /* Sign of each element will be negative for non-real atoms.
 325              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 326              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 327              */
 328             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 329                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 330
 331             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 332             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 333             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 334             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 335             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 336             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 337             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 338             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 339             j_coord_offsetA  = DIM*jnrA;
 340             j_coord_offsetB  = DIM*jnrB;
 341             j_coord_offsetC  = DIM*jnrC;
 342             j_coord_offsetD  = DIM*jnrD;
 343             j_coord_offsetE  = DIM*jnrE;
 344             j_coord_offsetF  = DIM*jnrF;
 345             j_coord_offsetG  = DIM*jnrG;
 346             j_coord_offsetH  = DIM*jnrH;
 347
 348             /* load j atom coordinates */
 349             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 350                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 351                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 352                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 353                                                  &jx0,&jy0,&jz0);
 354
 355             /* Calculate displacement vector */
 356             dx00             = _mm256_sub_ps(ix0,jx0);
 357             dy00             = _mm256_sub_ps(iy0,jy0);
 358             dz00             = _mm256_sub_ps(iz0,jz0);
 359
 360             /* Calculate squared distance and things based on it */
 361             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 362
 363             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 364
 365             /* Load parameters for j particles */
 366             vdwjidx0A        = 2*vdwtype[jnrA+0];
 367             vdwjidx0B        = 2*vdwtype[jnrB+0];
 368             vdwjidx0C        = 2*vdwtype[jnrC+0];
 369             vdwjidx0D        = 2*vdwtype[jnrD+0];
 370             vdwjidx0E        = 2*vdwtype[jnrE+0];
 371             vdwjidx0F        = 2*vdwtype[jnrF+0];
 372             vdwjidx0G        = 2*vdwtype[jnrG+0];
 373             vdwjidx0H        = 2*vdwtype[jnrH+0];
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             r00              = _mm256_mul_ps(rsq00,rinv00);
 380             r00              = _mm256_andnot_ps(dummy_mask,r00);
 381
 382             /* Compute parameters for interactions between i and j atoms */
 383             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 384                                             vdwioffsetptr0+vdwjidx0B,
 385                                             vdwioffsetptr0+vdwjidx0C,
 386                                             vdwioffsetptr0+vdwjidx0D,
 387                                             vdwioffsetptr0+vdwjidx0E,
 388                                             vdwioffsetptr0+vdwjidx0F,
 389                                             vdwioffsetptr0+vdwjidx0G,
 390                                             vdwioffsetptr0+vdwjidx0H,
 391                                             &c6_00,&c12_00);
 392
 393             /* Calculate table index by multiplying r with table scale and truncate to integer */
 394             rt               = _mm256_mul_ps(r00,vftabscale);
 395             vfitab           = _mm256_cvttps_epi32(rt);
 396             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 397             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 398             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 399             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 400             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 401             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 402
 403             /* CUBIC SPLINE TABLE DISPERSION */
 404             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 405                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 406             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 407                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 408             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 409                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 410             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 411                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 412             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 413             Heps             = _mm256_mul_ps(vfeps,H);
 414             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 415             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 416             vvdw6            = _mm256_mul_ps(c6_00,VV);
 417             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 418             fvdw6            = _mm256_mul_ps(c6_00,FF);
 419
 420             /* CUBIC SPLINE TABLE REPULSION */
 421             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 422             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 423             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 424                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 425             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 426                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 427             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 428                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 429             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 430                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 431             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 432             Heps             = _mm256_mul_ps(vfeps,H);
 433             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 434             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 435             vvdw12           = _mm256_mul_ps(c12_00,VV);
 436             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 437             fvdw12           = _mm256_mul_ps(c12_00,FF);
 438             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 439             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 443             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 444
 445             fscal            = fvdw;
 446
 447             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 448
 449             /* Calculate temporary vectorial force */
 450             tx               = _mm256_mul_ps(fscal,dx00);
 451             ty               = _mm256_mul_ps(fscal,dy00);
 452             tz               = _mm256_mul_ps(fscal,dz00);
 453
 454             /* Update vectorial force */
 455             fix0             = _mm256_add_ps(fix0,tx);
 456             fiy0             = _mm256_add_ps(fiy0,ty);
 457             fiz0             = _mm256_add_ps(fiz0,tz);
 458
 459             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 460             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 461             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 462             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 463             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 464             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 465             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 466             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 467             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 468
 469             /* Inner loop uses 57 flops */
 470         }
 471
 472         /* End of innermost loop */
 473
 474         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 475                                                  f+i_coord_offset,fshift+i_shift_offset);
 476
 477         ggid                        = gid[iidx];
 478         /* Update potential energies */
 479         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 480
 481         /* Increment number of inner iterations */
 482         inneriter                  += j_index_end - j_index_start;
 483
 484         /* Outer loop uses 7 flops */
 485     }
 486
 487     /* Increment number of outer iterations */
 488     outeriter        += nri;
 489
 490     /* Update outer/inner flops */
 491
 492     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
 493 }
 494 /*
 495  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 496  * Electrostatics interaction: None
 497  * VdW interaction:            CubicSplineTable
 498  * Geometry:                   Particle-Particle
 499  * Calculate force/pot:        Force
 500  */
 501 void
 502 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 503                     (t_nblist                    * gmx_restrict       nlist,
 504                      rvec                        * gmx_restrict          xx,
 505                      rvec                        * gmx_restrict          ff,
 506                      t_forcerec                  * gmx_restrict          fr,
 507                      t_mdatoms                   * gmx_restrict     mdatoms,
 508                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 509                      t_nrnb                      * gmx_restrict        nrnb)
 510 {
 511     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 512      * just 0 for non-waters.
 513      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 514      * jnr indices corresponding to data put in the four positions in the SIMD register.
 515      */
 516     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 517     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 518     int              jnrA,jnrB,jnrC,jnrD;
 519     int              jnrE,jnrF,jnrG,jnrH;
 520     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 521     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 522     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 523     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 524     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 525     real             rcutoff_scalar;
 526     real             *shiftvec,*fshift,*x,*f;
 527     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 528     real             scratch[4*DIM];
 529     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 530     real *           vdwioffsetptr0;
 531     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 532     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 533     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 534     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 535     int              nvdwtype;
 536     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 537     int              *vdwtype;
 538     real             *vdwparam;
 539     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 540     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 541     __m256i          vfitab;
 542     __m128i          vfitab_lo,vfitab_hi;
 543     __m128i          ifour       = _mm_set1_epi32(4);
 544     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 545     real             *vftab;
 546     __m256           dummy_mask,cutoff_mask;
 547     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 548     __m256           one     = _mm256_set1_ps(1.0);
 549     __m256           two     = _mm256_set1_ps(2.0);
 550     x                = xx[0];
 551     f                = ff[0];
 552
 553     nri              = nlist->nri;
 554     iinr             = nlist->iinr;
 555     jindex           = nlist->jindex;
 556     jjnr             = nlist->jjnr;
 557     shiftidx         = nlist->shift;
 558     gid              = nlist->gid;
 559     shiftvec         = fr->shift_vec[0];
 560     fshift           = fr->fshift[0];
 561     nvdwtype         = fr->ntype;
 562     vdwparam         = fr->nbfp;
 563     vdwtype          = mdatoms->typeA;
 564
 565     vftab            = kernel_data->table_vdw->data;
 566     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 567
 568     /* Avoid stupid compiler warnings */
 569     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 570     j_coord_offsetA = 0;
 571     j_coord_offsetB = 0;
 572     j_coord_offsetC = 0;
 573     j_coord_offsetD = 0;
 574     j_coord_offsetE = 0;
 575     j_coord_offsetF = 0;
 576     j_coord_offsetG = 0;
 577     j_coord_offsetH = 0;
 578
 579     outeriter        = 0;
 580     inneriter        = 0;
 581
 582     for(iidx=0;iidx<4*DIM;iidx++)
 583     {
 584         scratch[iidx] = 0.0;
 585     }
 586
 587     /* Start outer loop over neighborlists */
 588     for(iidx=0; iidx<nri; iidx++)
 589     {
 590         /* Load shift vector for this list */
 591         i_shift_offset   = DIM*shiftidx[iidx];
 592
 593         /* Load limits for loop over neighbors */
 594         j_index_start    = jindex[iidx];
 595         j_index_end      = jindex[iidx+1];
 596
 597         /* Get outer coordinate index */
 598         inr              = iinr[iidx];
 599         i_coord_offset   = DIM*inr;
 600
 601         /* Load i particle coords and add shift vector */
 602         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 603
 604         fix0             = _mm256_setzero_ps();
 605         fiy0             = _mm256_setzero_ps();
 606         fiz0             = _mm256_setzero_ps();
 607
 608         /* Load parameters for i particles */
 609         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 610
 611         /* Start inner kernel loop */
 612         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 613         {
 614
 615             /* Get j neighbor index, and coordinate index */
 616             jnrA             = jjnr[jidx];
 617             jnrB             = jjnr[jidx+1];
 618             jnrC             = jjnr[jidx+2];
 619             jnrD             = jjnr[jidx+3];
 620             jnrE             = jjnr[jidx+4];
 621             jnrF             = jjnr[jidx+5];
 622             jnrG             = jjnr[jidx+6];
 623             jnrH             = jjnr[jidx+7];
 624             j_coord_offsetA  = DIM*jnrA;
 625             j_coord_offsetB  = DIM*jnrB;
 626             j_coord_offsetC  = DIM*jnrC;
 627             j_coord_offsetD  = DIM*jnrD;
 628             j_coord_offsetE  = DIM*jnrE;
 629             j_coord_offsetF  = DIM*jnrF;
 630             j_coord_offsetG  = DIM*jnrG;
 631             j_coord_offsetH  = DIM*jnrH;
 632
 633             /* load j atom coordinates */
 634             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 635                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 636                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 637                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 638                                                  &jx0,&jy0,&jz0);
 639
 640             /* Calculate displacement vector */
 641             dx00             = _mm256_sub_ps(ix0,jx0);
 642             dy00             = _mm256_sub_ps(iy0,jy0);
 643             dz00             = _mm256_sub_ps(iz0,jz0);
 644
 645             /* Calculate squared distance and things based on it */
 646             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 647
 648             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 649
 650             /* Load parameters for j particles */
 651             vdwjidx0A        = 2*vdwtype[jnrA+0];
 652             vdwjidx0B        = 2*vdwtype[jnrB+0];
 653             vdwjidx0C        = 2*vdwtype[jnrC+0];
 654             vdwjidx0D        = 2*vdwtype[jnrD+0];
 655             vdwjidx0E        = 2*vdwtype[jnrE+0];
 656             vdwjidx0F        = 2*vdwtype[jnrF+0];
 657             vdwjidx0G        = 2*vdwtype[jnrG+0];
 658             vdwjidx0H        = 2*vdwtype[jnrH+0];
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             r00              = _mm256_mul_ps(rsq00,rinv00);
 665
 666             /* Compute parameters for interactions between i and j atoms */
 667             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 668                                             vdwioffsetptr0+vdwjidx0B,
 669                                             vdwioffsetptr0+vdwjidx0C,
 670                                             vdwioffsetptr0+vdwjidx0D,
 671                                             vdwioffsetptr0+vdwjidx0E,
 672                                             vdwioffsetptr0+vdwjidx0F,
 673                                             vdwioffsetptr0+vdwjidx0G,
 674                                             vdwioffsetptr0+vdwjidx0H,
 675                                             &c6_00,&c12_00);
 676
 677             /* Calculate table index by multiplying r with table scale and truncate to integer */
 678             rt               = _mm256_mul_ps(r00,vftabscale);
 679             vfitab           = _mm256_cvttps_epi32(rt);
 680             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 681             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 682             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 683             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 684             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 685             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 686
 687             /* CUBIC SPLINE TABLE DISPERSION */
 688             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 689                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 690             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 691                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 692             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 693                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 694             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 695                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 696             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 697             Heps             = _mm256_mul_ps(vfeps,H);
 698             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 699             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 700             fvdw6            = _mm256_mul_ps(c6_00,FF);
 701
 702             /* CUBIC SPLINE TABLE REPULSION */
 703             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 704             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 705             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 706                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 707             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 708                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 709             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 710                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 711             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 712                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 713             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 714             Heps             = _mm256_mul_ps(vfeps,H);
 715             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 716             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 717             fvdw12           = _mm256_mul_ps(c12_00,FF);
 718             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 719
 720             fscal            = fvdw;
 721
 722             /* Calculate temporary vectorial force */
 723             tx               = _mm256_mul_ps(fscal,dx00);
 724             ty               = _mm256_mul_ps(fscal,dy00);
 725             tz               = _mm256_mul_ps(fscal,dz00);
 726
 727             /* Update vectorial force */
 728             fix0             = _mm256_add_ps(fix0,tx);
 729             fiy0             = _mm256_add_ps(fiy0,ty);
 730             fiz0             = _mm256_add_ps(fiz0,tz);
 731
 732             fjptrA             = f+j_coord_offsetA;
 733             fjptrB             = f+j_coord_offsetB;
 734             fjptrC             = f+j_coord_offsetC;
 735             fjptrD             = f+j_coord_offsetD;
 736             fjptrE             = f+j_coord_offsetE;
 737             fjptrF             = f+j_coord_offsetF;
 738             fjptrG             = f+j_coord_offsetG;
 739             fjptrH             = f+j_coord_offsetH;
 740             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 741
 742             /* Inner loop uses 48 flops */
 743         }
 744
 745         if(jidx<j_index_end)
 746         {
 747
 748             /* Get j neighbor index, and coordinate index */
 749             jnrlistA         = jjnr[jidx];
 750             jnrlistB         = jjnr[jidx+1];
 751             jnrlistC         = jjnr[jidx+2];
 752             jnrlistD         = jjnr[jidx+3];
 753             jnrlistE         = jjnr[jidx+4];
 754             jnrlistF         = jjnr[jidx+5];
 755             jnrlistG         = jjnr[jidx+6];
 756             jnrlistH         = jjnr[jidx+7];
 757             /* Sign of each element will be negative for non-real atoms.
 758              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 759              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 760              */
 761             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 762                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 763
 764             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 765             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 766             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 767             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 768             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 769             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 770             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 771             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 772             j_coord_offsetA  = DIM*jnrA;
 773             j_coord_offsetB  = DIM*jnrB;
 774             j_coord_offsetC  = DIM*jnrC;
 775             j_coord_offsetD  = DIM*jnrD;
 776             j_coord_offsetE  = DIM*jnrE;
 777             j_coord_offsetF  = DIM*jnrF;
 778             j_coord_offsetG  = DIM*jnrG;
 779             j_coord_offsetH  = DIM*jnrH;
 780
 781             /* load j atom coordinates */
 782             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 783                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 784                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 785                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 786                                                  &jx0,&jy0,&jz0);
 787
 788             /* Calculate displacement vector */
 789             dx00             = _mm256_sub_ps(ix0,jx0);
 790             dy00             = _mm256_sub_ps(iy0,jy0);
 791             dz00             = _mm256_sub_ps(iz0,jz0);
 792
 793             /* Calculate squared distance and things based on it */
 794             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 795
 796             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 797
 798             /* Load parameters for j particles */
 799             vdwjidx0A        = 2*vdwtype[jnrA+0];
 800             vdwjidx0B        = 2*vdwtype[jnrB+0];
 801             vdwjidx0C        = 2*vdwtype[jnrC+0];
 802             vdwjidx0D        = 2*vdwtype[jnrD+0];
 803             vdwjidx0E        = 2*vdwtype[jnrE+0];
 804             vdwjidx0F        = 2*vdwtype[jnrF+0];
 805             vdwjidx0G        = 2*vdwtype[jnrG+0];
 806             vdwjidx0H        = 2*vdwtype[jnrH+0];
 807
 808             /**************************
 809              * CALCULATE INTERACTIONS *
 810              **************************/
 811
 812             r00              = _mm256_mul_ps(rsq00,rinv00);
 813             r00              = _mm256_andnot_ps(dummy_mask,r00);
 814
 815             /* Compute parameters for interactions between i and j atoms */
 816             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 817                                             vdwioffsetptr0+vdwjidx0B,
 818                                             vdwioffsetptr0+vdwjidx0C,
 819                                             vdwioffsetptr0+vdwjidx0D,
 820                                             vdwioffsetptr0+vdwjidx0E,
 821                                             vdwioffsetptr0+vdwjidx0F,
 822                                             vdwioffsetptr0+vdwjidx0G,
 823                                             vdwioffsetptr0+vdwjidx0H,
 824                                             &c6_00,&c12_00);
 825
 826             /* Calculate table index by multiplying r with table scale and truncate to integer */
 827             rt               = _mm256_mul_ps(r00,vftabscale);
 828             vfitab           = _mm256_cvttps_epi32(rt);
 829             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 830             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 831             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 832             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 833             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 834             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 835
 836             /* CUBIC SPLINE TABLE DISPERSION */
 837             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 838                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 839             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 840                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 841             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 842                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 843             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 844                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 845             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 846             Heps             = _mm256_mul_ps(vfeps,H);
 847             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 848             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 849             fvdw6            = _mm256_mul_ps(c6_00,FF);
 850
 851             /* CUBIC SPLINE TABLE REPULSION */
 852             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 853             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 854             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 855                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 856             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 857                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 858             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 859                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 860             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 861                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 862             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 863             Heps             = _mm256_mul_ps(vfeps,H);
 864             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 865             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 866             fvdw12           = _mm256_mul_ps(c12_00,FF);
 867             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 868
 869             fscal            = fvdw;
 870
 871             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = _mm256_mul_ps(fscal,dx00);
 875             ty               = _mm256_mul_ps(fscal,dy00);
 876             tz               = _mm256_mul_ps(fscal,dz00);
 877
 878             /* Update vectorial force */
 879             fix0             = _mm256_add_ps(fix0,tx);
 880             fiy0             = _mm256_add_ps(fiy0,ty);
 881             fiz0             = _mm256_add_ps(fiz0,tz);
 882
 883             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 884             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 885             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 886             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 887             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 888             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 889             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 890             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 891             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 892
 893             /* Inner loop uses 49 flops */
 894         }
 895
 896         /* End of innermost loop */
 897
 898         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 899                                                  f+i_coord_offset,fshift+i_shift_offset);
 900
 901         /* Increment number of inner iterations */
 902         inneriter                  += j_index_end - j_index_start;
 903
 904         /* Outer loop uses 6 flops */
 905     }
 906
 907     /* Increment number of outer iterations */
 908     outeriter        += nri;
 909
 910     /* Update outer/inner flops */
 911
 912     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);
 913 }