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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  54  * Electrostatics interaction: None
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  91     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     int              nvdwtype;
  94     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  98     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  99     __m256i          vfitab;
 100     __m128i          vfitab_lo,vfitab_hi;
 101     __m128i          ifour       = _mm_set1_epi32(4);
 102     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 103     real             *vftab;
 104     __m256           dummy_mask,cutoff_mask;
 105     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 106     __m256           one     = _mm256_set1_ps(1.0);
 107     __m256           two     = _mm256_set1_ps(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130     j_coord_offsetC = 0;
 131     j_coord_offsetD = 0;
 132     j_coord_offsetE = 0;
 133     j_coord_offsetF = 0;
 134     j_coord_offsetG = 0;
 135     j_coord_offsetH = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 161
 162         fix0             = _mm256_setzero_ps();
 163         fiy0             = _mm256_setzero_ps();
 164         fiz0             = _mm256_setzero_ps();
 165
 166         /* Load parameters for i particles */
 167         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 168
 169         /* Reset potential sums */
 170         vvdwsum          = _mm256_setzero_ps();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             jnrC             = jjnr[jidx+2];
 180             jnrD             = jjnr[jidx+3];
 181             jnrE             = jjnr[jidx+4];
 182             jnrF             = jjnr[jidx+5];
 183             jnrG             = jjnr[jidx+6];
 184             jnrH             = jjnr[jidx+7];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187             j_coord_offsetC  = DIM*jnrC;
 188             j_coord_offsetD  = DIM*jnrD;
 189             j_coord_offsetE  = DIM*jnrE;
 190             j_coord_offsetF  = DIM*jnrF;
 191             j_coord_offsetG  = DIM*jnrG;
 192             j_coord_offsetH  = DIM*jnrH;
 193
 194             /* load j atom coordinates */
 195             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 197                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 198                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 199                                                  &jx0,&jy0,&jz0);
 200
 201             /* Calculate displacement vector */
 202             dx00             = _mm256_sub_ps(ix0,jx0);
 203             dy00             = _mm256_sub_ps(iy0,jy0);
 204             dz00             = _mm256_sub_ps(iz0,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 208
 209             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 210
 211             /* Load parameters for j particles */
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214             vdwjidx0C        = 2*vdwtype[jnrC+0];
 215             vdwjidx0D        = 2*vdwtype[jnrD+0];
 216             vdwjidx0E        = 2*vdwtype[jnrE+0];
 217             vdwjidx0F        = 2*vdwtype[jnrF+0];
 218             vdwjidx0G        = 2*vdwtype[jnrG+0];
 219             vdwjidx0H        = 2*vdwtype[jnrH+0];
 220
 221             /**************************
 222              * CALCULATE INTERACTIONS *
 223              **************************/
 224
 225             r00              = _mm256_mul_ps(rsq00,rinv00);
 226
 227             /* Compute parameters for interactions between i and j atoms */
 228             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 229                                             vdwioffsetptr0+vdwjidx0B,
 230                                             vdwioffsetptr0+vdwjidx0C,
 231                                             vdwioffsetptr0+vdwjidx0D,
 232                                             vdwioffsetptr0+vdwjidx0E,
 233                                             vdwioffsetptr0+vdwjidx0F,
 234                                             vdwioffsetptr0+vdwjidx0G,
 235                                             vdwioffsetptr0+vdwjidx0H,
 236                                             &c6_00,&c12_00);
 237
 238             /* Calculate table index by multiplying r with table scale and truncate to integer */
 239             rt               = _mm256_mul_ps(r00,vftabscale);
 240             vfitab           = _mm256_cvttps_epi32(rt);
 241             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 242             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 243             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 244             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 245             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 246             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 247
 248             /* CUBIC SPLINE TABLE DISPERSION */
 249             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 250                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 251             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 252                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 253             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 254                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 255             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 256                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 257             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 258             Heps             = _mm256_mul_ps(vfeps,H);
 259             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 260             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 261             vvdw6            = _mm256_mul_ps(c6_00,VV);
 262             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 263             fvdw6            = _mm256_mul_ps(c6_00,FF);
 264
 265             /* CUBIC SPLINE TABLE REPULSION */
 266             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 267             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 268             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 269                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 270             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 271                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 272             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 273                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 274             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 275                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 276             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 277             Heps             = _mm256_mul_ps(vfeps,H);
 278             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 279             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 280             vvdw12           = _mm256_mul_ps(c12_00,VV);
 281             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 282             fvdw12           = _mm256_mul_ps(c12_00,FF);
 283             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 284             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 285
 286             /* Update potential sum for this i atom from the interaction with this j atom. */
 287             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 288
 289             fscal            = fvdw;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = _mm256_mul_ps(fscal,dx00);
 293             ty               = _mm256_mul_ps(fscal,dy00);
 294             tz               = _mm256_mul_ps(fscal,dz00);
 295
 296             /* Update vectorial force */
 297             fix0             = _mm256_add_ps(fix0,tx);
 298             fiy0             = _mm256_add_ps(fiy0,ty);
 299             fiz0             = _mm256_add_ps(fiz0,tz);
 300
 301             fjptrA             = f+j_coord_offsetA;
 302             fjptrB             = f+j_coord_offsetB;
 303             fjptrC             = f+j_coord_offsetC;
 304             fjptrD             = f+j_coord_offsetD;
 305             fjptrE             = f+j_coord_offsetE;
 306             fjptrF             = f+j_coord_offsetF;
 307             fjptrG             = f+j_coord_offsetG;
 308             fjptrH             = f+j_coord_offsetH;
 309             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 310
 311             /* Inner loop uses 56 flops */
 312         }
 313
 314         if(jidx<j_index_end)
 315         {
 316
 317             /* Get j neighbor index, and coordinate index */
 318             jnrlistA         = jjnr[jidx];
 319             jnrlistB         = jjnr[jidx+1];
 320             jnrlistC         = jjnr[jidx+2];
 321             jnrlistD         = jjnr[jidx+3];
 322             jnrlistE         = jjnr[jidx+4];
 323             jnrlistF         = jjnr[jidx+5];
 324             jnrlistG         = jjnr[jidx+6];
 325             jnrlistH         = jjnr[jidx+7];
 326             /* Sign of each element will be negative for non-real atoms.
 327              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 328              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 329              */
 330             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 331                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 332
 333             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 334             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 335             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 336             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 337             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 338             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 339             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 340             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 341             j_coord_offsetA  = DIM*jnrA;
 342             j_coord_offsetB  = DIM*jnrB;
 343             j_coord_offsetC  = DIM*jnrC;
 344             j_coord_offsetD  = DIM*jnrD;
 345             j_coord_offsetE  = DIM*jnrE;
 346             j_coord_offsetF  = DIM*jnrF;
 347             j_coord_offsetG  = DIM*jnrG;
 348             j_coord_offsetH  = DIM*jnrH;
 349
 350             /* load j atom coordinates */
 351             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 352                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 353                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 354                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 355                                                  &jx0,&jy0,&jz0);
 356
 357             /* Calculate displacement vector */
 358             dx00             = _mm256_sub_ps(ix0,jx0);
 359             dy00             = _mm256_sub_ps(iy0,jy0);
 360             dz00             = _mm256_sub_ps(iz0,jz0);
 361
 362             /* Calculate squared distance and things based on it */
 363             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 364
 365             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 366
 367             /* Load parameters for j particles */
 368             vdwjidx0A        = 2*vdwtype[jnrA+0];
 369             vdwjidx0B        = 2*vdwtype[jnrB+0];
 370             vdwjidx0C        = 2*vdwtype[jnrC+0];
 371             vdwjidx0D        = 2*vdwtype[jnrD+0];
 372             vdwjidx0E        = 2*vdwtype[jnrE+0];
 373             vdwjidx0F        = 2*vdwtype[jnrF+0];
 374             vdwjidx0G        = 2*vdwtype[jnrG+0];
 375             vdwjidx0H        = 2*vdwtype[jnrH+0];
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             r00              = _mm256_mul_ps(rsq00,rinv00);
 382             r00              = _mm256_andnot_ps(dummy_mask,r00);
 383
 384             /* Compute parameters for interactions between i and j atoms */
 385             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 386                                             vdwioffsetptr0+vdwjidx0B,
 387                                             vdwioffsetptr0+vdwjidx0C,
 388                                             vdwioffsetptr0+vdwjidx0D,
 389                                             vdwioffsetptr0+vdwjidx0E,
 390                                             vdwioffsetptr0+vdwjidx0F,
 391                                             vdwioffsetptr0+vdwjidx0G,
 392                                             vdwioffsetptr0+vdwjidx0H,
 393                                             &c6_00,&c12_00);
 394
 395             /* Calculate table index by multiplying r with table scale and truncate to integer */
 396             rt               = _mm256_mul_ps(r00,vftabscale);
 397             vfitab           = _mm256_cvttps_epi32(rt);
 398             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 399             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 400             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 401             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 402             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 403             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 404
 405             /* CUBIC SPLINE TABLE DISPERSION */
 406             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 407                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 408             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 409                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 410             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 411                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 412             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 413                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 414             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 415             Heps             = _mm256_mul_ps(vfeps,H);
 416             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 417             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 418             vvdw6            = _mm256_mul_ps(c6_00,VV);
 419             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 420             fvdw6            = _mm256_mul_ps(c6_00,FF);
 421
 422             /* CUBIC SPLINE TABLE REPULSION */
 423             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 424             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 425             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 426                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 427             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 428                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 429             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 430                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 431             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 432                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 433             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 434             Heps             = _mm256_mul_ps(vfeps,H);
 435             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 436             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 437             vvdw12           = _mm256_mul_ps(c12_00,VV);
 438             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 439             fvdw12           = _mm256_mul_ps(c12_00,FF);
 440             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 441             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 445             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 446
 447             fscal            = fvdw;
 448
 449             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 450
 451             /* Calculate temporary vectorial force */
 452             tx               = _mm256_mul_ps(fscal,dx00);
 453             ty               = _mm256_mul_ps(fscal,dy00);
 454             tz               = _mm256_mul_ps(fscal,dz00);
 455
 456             /* Update vectorial force */
 457             fix0             = _mm256_add_ps(fix0,tx);
 458             fiy0             = _mm256_add_ps(fiy0,ty);
 459             fiz0             = _mm256_add_ps(fiz0,tz);
 460
 461             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 462             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 463             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 464             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 465             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 466             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 467             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 468             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 469             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 470
 471             /* Inner loop uses 57 flops */
 472         }
 473
 474         /* End of innermost loop */
 475
 476         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 477                                                  f+i_coord_offset,fshift+i_shift_offset);
 478
 479         ggid                        = gid[iidx];
 480         /* Update potential energies */
 481         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 482
 483         /* Increment number of inner iterations */
 484         inneriter                  += j_index_end - j_index_start;
 485
 486         /* Outer loop uses 7 flops */
 487     }
 488
 489     /* Increment number of outer iterations */
 490     outeriter        += nri;
 491
 492     /* Update outer/inner flops */
 493
 494     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
 495 }
 496 /*
 497  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 498  * Electrostatics interaction: None
 499  * VdW interaction:            CubicSplineTable
 500  * Geometry:                   Particle-Particle
 501  * Calculate force/pot:        Force
 502  */
 503 void
 504 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 505                     (t_nblist                    * gmx_restrict       nlist,
 506                      rvec                        * gmx_restrict          xx,
 507                      rvec                        * gmx_restrict          ff,
 508                      t_forcerec                  * gmx_restrict          fr,
 509                      t_mdatoms                   * gmx_restrict     mdatoms,
 510                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 511                      t_nrnb                      * gmx_restrict        nrnb)
 512 {
 513     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 514      * just 0 for non-waters.
 515      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 516      * jnr indices corresponding to data put in the four positions in the SIMD register.
 517      */
 518     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 519     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 520     int              jnrA,jnrB,jnrC,jnrD;
 521     int              jnrE,jnrF,jnrG,jnrH;
 522     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 523     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 524     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 525     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 526     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 527     real             rcutoff_scalar;
 528     real             *shiftvec,*fshift,*x,*f;
 529     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 530     real             scratch[4*DIM];
 531     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 532     real *           vdwioffsetptr0;
 533     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 534     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 535     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 536     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 537     int              nvdwtype;
 538     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 539     int              *vdwtype;
 540     real             *vdwparam;
 541     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 542     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 543     __m256i          vfitab;
 544     __m128i          vfitab_lo,vfitab_hi;
 545     __m128i          ifour       = _mm_set1_epi32(4);
 546     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 547     real             *vftab;
 548     __m256           dummy_mask,cutoff_mask;
 549     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 550     __m256           one     = _mm256_set1_ps(1.0);
 551     __m256           two     = _mm256_set1_ps(2.0);
 552     x                = xx[0];
 553     f                = ff[0];
 554
 555     nri              = nlist->nri;
 556     iinr             = nlist->iinr;
 557     jindex           = nlist->jindex;
 558     jjnr             = nlist->jjnr;
 559     shiftidx         = nlist->shift;
 560     gid              = nlist->gid;
 561     shiftvec         = fr->shift_vec[0];
 562     fshift           = fr->fshift[0];
 563     nvdwtype         = fr->ntype;
 564     vdwparam         = fr->nbfp;
 565     vdwtype          = mdatoms->typeA;
 566
 567     vftab            = kernel_data->table_vdw->data;
 568     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 569
 570     /* Avoid stupid compiler warnings */
 571     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 572     j_coord_offsetA = 0;
 573     j_coord_offsetB = 0;
 574     j_coord_offsetC = 0;
 575     j_coord_offsetD = 0;
 576     j_coord_offsetE = 0;
 577     j_coord_offsetF = 0;
 578     j_coord_offsetG = 0;
 579     j_coord_offsetH = 0;
 580
 581     outeriter        = 0;
 582     inneriter        = 0;
 583
 584     for(iidx=0;iidx<4*DIM;iidx++)
 585     {
 586         scratch[iidx] = 0.0;
 587     }
 588
 589     /* Start outer loop over neighborlists */
 590     for(iidx=0; iidx<nri; iidx++)
 591     {
 592         /* Load shift vector for this list */
 593         i_shift_offset   = DIM*shiftidx[iidx];
 594
 595         /* Load limits for loop over neighbors */
 596         j_index_start    = jindex[iidx];
 597         j_index_end      = jindex[iidx+1];
 598
 599         /* Get outer coordinate index */
 600         inr              = iinr[iidx];
 601         i_coord_offset   = DIM*inr;
 602
 603         /* Load i particle coords and add shift vector */
 604         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 605
 606         fix0             = _mm256_setzero_ps();
 607         fiy0             = _mm256_setzero_ps();
 608         fiz0             = _mm256_setzero_ps();
 609
 610         /* Load parameters for i particles */
 611         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 612
 613         /* Start inner kernel loop */
 614         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 615         {
 616
 617             /* Get j neighbor index, and coordinate index */
 618             jnrA             = jjnr[jidx];
 619             jnrB             = jjnr[jidx+1];
 620             jnrC             = jjnr[jidx+2];
 621             jnrD             = jjnr[jidx+3];
 622             jnrE             = jjnr[jidx+4];
 623             jnrF             = jjnr[jidx+5];
 624             jnrG             = jjnr[jidx+6];
 625             jnrH             = jjnr[jidx+7];
 626             j_coord_offsetA  = DIM*jnrA;
 627             j_coord_offsetB  = DIM*jnrB;
 628             j_coord_offsetC  = DIM*jnrC;
 629             j_coord_offsetD  = DIM*jnrD;
 630             j_coord_offsetE  = DIM*jnrE;
 631             j_coord_offsetF  = DIM*jnrF;
 632             j_coord_offsetG  = DIM*jnrG;
 633             j_coord_offsetH  = DIM*jnrH;
 634
 635             /* load j atom coordinates */
 636             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 637                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 638                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 639                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 640                                                  &jx0,&jy0,&jz0);
 641
 642             /* Calculate displacement vector */
 643             dx00             = _mm256_sub_ps(ix0,jx0);
 644             dy00             = _mm256_sub_ps(iy0,jy0);
 645             dz00             = _mm256_sub_ps(iz0,jz0);
 646
 647             /* Calculate squared distance and things based on it */
 648             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 649
 650             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 651
 652             /* Load parameters for j particles */
 653             vdwjidx0A        = 2*vdwtype[jnrA+0];
 654             vdwjidx0B        = 2*vdwtype[jnrB+0];
 655             vdwjidx0C        = 2*vdwtype[jnrC+0];
 656             vdwjidx0D        = 2*vdwtype[jnrD+0];
 657             vdwjidx0E        = 2*vdwtype[jnrE+0];
 658             vdwjidx0F        = 2*vdwtype[jnrF+0];
 659             vdwjidx0G        = 2*vdwtype[jnrG+0];
 660             vdwjidx0H        = 2*vdwtype[jnrH+0];
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             r00              = _mm256_mul_ps(rsq00,rinv00);
 667
 668             /* Compute parameters for interactions between i and j atoms */
 669             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 670                                             vdwioffsetptr0+vdwjidx0B,
 671                                             vdwioffsetptr0+vdwjidx0C,
 672                                             vdwioffsetptr0+vdwjidx0D,
 673                                             vdwioffsetptr0+vdwjidx0E,
 674                                             vdwioffsetptr0+vdwjidx0F,
 675                                             vdwioffsetptr0+vdwjidx0G,
 676                                             vdwioffsetptr0+vdwjidx0H,
 677                                             &c6_00,&c12_00);
 678
 679             /* Calculate table index by multiplying r with table scale and truncate to integer */
 680             rt               = _mm256_mul_ps(r00,vftabscale);
 681             vfitab           = _mm256_cvttps_epi32(rt);
 682             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 683             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 684             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 685             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 686             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 687             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 688
 689             /* CUBIC SPLINE TABLE DISPERSION */
 690             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 691                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 692             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 693                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 694             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 695                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 696             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 697                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 698             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 699             Heps             = _mm256_mul_ps(vfeps,H);
 700             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 701             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 702             fvdw6            = _mm256_mul_ps(c6_00,FF);
 703
 704             /* CUBIC SPLINE TABLE REPULSION */
 705             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 706             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 707             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 708                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 709             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 710                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 711             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 712                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 713             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 714                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 715             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 716             Heps             = _mm256_mul_ps(vfeps,H);
 717             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 718             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 719             fvdw12           = _mm256_mul_ps(c12_00,FF);
 720             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 721
 722             fscal            = fvdw;
 723
 724             /* Calculate temporary vectorial force */
 725             tx               = _mm256_mul_ps(fscal,dx00);
 726             ty               = _mm256_mul_ps(fscal,dy00);
 727             tz               = _mm256_mul_ps(fscal,dz00);
 728
 729             /* Update vectorial force */
 730             fix0             = _mm256_add_ps(fix0,tx);
 731             fiy0             = _mm256_add_ps(fiy0,ty);
 732             fiz0             = _mm256_add_ps(fiz0,tz);
 733
 734             fjptrA             = f+j_coord_offsetA;
 735             fjptrB             = f+j_coord_offsetB;
 736             fjptrC             = f+j_coord_offsetC;
 737             fjptrD             = f+j_coord_offsetD;
 738             fjptrE             = f+j_coord_offsetE;
 739             fjptrF             = f+j_coord_offsetF;
 740             fjptrG             = f+j_coord_offsetG;
 741             fjptrH             = f+j_coord_offsetH;
 742             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 743
 744             /* Inner loop uses 48 flops */
 745         }
 746
 747         if(jidx<j_index_end)
 748         {
 749
 750             /* Get j neighbor index, and coordinate index */
 751             jnrlistA         = jjnr[jidx];
 752             jnrlistB         = jjnr[jidx+1];
 753             jnrlistC         = jjnr[jidx+2];
 754             jnrlistD         = jjnr[jidx+3];
 755             jnrlistE         = jjnr[jidx+4];
 756             jnrlistF         = jjnr[jidx+5];
 757             jnrlistG         = jjnr[jidx+6];
 758             jnrlistH         = jjnr[jidx+7];
 759             /* Sign of each element will be negative for non-real atoms.
 760              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 761              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 762              */
 763             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 764                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 765
 766             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 767             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 768             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 769             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 770             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 771             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 772             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 773             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 774             j_coord_offsetA  = DIM*jnrA;
 775             j_coord_offsetB  = DIM*jnrB;
 776             j_coord_offsetC  = DIM*jnrC;
 777             j_coord_offsetD  = DIM*jnrD;
 778             j_coord_offsetE  = DIM*jnrE;
 779             j_coord_offsetF  = DIM*jnrF;
 780             j_coord_offsetG  = DIM*jnrG;
 781             j_coord_offsetH  = DIM*jnrH;
 782
 783             /* load j atom coordinates */
 784             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 785                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 786                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 787                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 788                                                  &jx0,&jy0,&jz0);
 789
 790             /* Calculate displacement vector */
 791             dx00             = _mm256_sub_ps(ix0,jx0);
 792             dy00             = _mm256_sub_ps(iy0,jy0);
 793             dz00             = _mm256_sub_ps(iz0,jz0);
 794
 795             /* Calculate squared distance and things based on it */
 796             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 797
 798             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 799
 800             /* Load parameters for j particles */
 801             vdwjidx0A        = 2*vdwtype[jnrA+0];
 802             vdwjidx0B        = 2*vdwtype[jnrB+0];
 803             vdwjidx0C        = 2*vdwtype[jnrC+0];
 804             vdwjidx0D        = 2*vdwtype[jnrD+0];
 805             vdwjidx0E        = 2*vdwtype[jnrE+0];
 806             vdwjidx0F        = 2*vdwtype[jnrF+0];
 807             vdwjidx0G        = 2*vdwtype[jnrG+0];
 808             vdwjidx0H        = 2*vdwtype[jnrH+0];
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             r00              = _mm256_mul_ps(rsq00,rinv00);
 815             r00              = _mm256_andnot_ps(dummy_mask,r00);
 816
 817             /* Compute parameters for interactions between i and j atoms */
 818             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 819                                             vdwioffsetptr0+vdwjidx0B,
 820                                             vdwioffsetptr0+vdwjidx0C,
 821                                             vdwioffsetptr0+vdwjidx0D,
 822                                             vdwioffsetptr0+vdwjidx0E,
 823                                             vdwioffsetptr0+vdwjidx0F,
 824                                             vdwioffsetptr0+vdwjidx0G,
 825                                             vdwioffsetptr0+vdwjidx0H,
 826                                             &c6_00,&c12_00);
 827
 828             /* Calculate table index by multiplying r with table scale and truncate to integer */
 829             rt               = _mm256_mul_ps(r00,vftabscale);
 830             vfitab           = _mm256_cvttps_epi32(rt);
 831             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 832             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 833             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 834             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 835             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 836             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 837
 838             /* CUBIC SPLINE TABLE DISPERSION */
 839             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 840                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 841             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 842                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 843             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 844                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 845             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 846                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 847             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 848             Heps             = _mm256_mul_ps(vfeps,H);
 849             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 850             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 851             fvdw6            = _mm256_mul_ps(c6_00,FF);
 852
 853             /* CUBIC SPLINE TABLE REPULSION */
 854             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 855             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 856             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 857                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 858             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 859                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 860             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 861                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 862             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 863                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 864             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 865             Heps             = _mm256_mul_ps(vfeps,H);
 866             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 867             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 868             fvdw12           = _mm256_mul_ps(c12_00,FF);
 869             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 870
 871             fscal            = fvdw;
 872
 873             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = _mm256_mul_ps(fscal,dx00);
 877             ty               = _mm256_mul_ps(fscal,dy00);
 878             tz               = _mm256_mul_ps(fscal,dz00);
 879
 880             /* Update vectorial force */
 881             fix0             = _mm256_add_ps(fix0,tx);
 882             fiy0             = _mm256_add_ps(fiy0,ty);
 883             fiz0             = _mm256_add_ps(fiz0,tz);
 884
 885             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 886             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 887             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 888             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 889             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 890             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 891             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 892             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 893             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 894
 895             /* Inner loop uses 49 flops */
 896         }
 897
 898         /* End of innermost loop */
 899
 900         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 901                                                  f+i_coord_offset,fshift+i_shift_offset);
 902
 903         /* Increment number of inner iterations */
 904         inneriter                  += j_index_end - j_index_start;
 905
 906         /* Outer loop uses 6 flops */
 907     }
 908
 909     /* Increment number of outer iterations */
 910     outeriter        += nri;
 911
 912     /* Update outer/inner flops */
 913
 914     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);
 915 }