src/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwCSTab_GeomP1P1_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  38  * Electrostatics interaction: None
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_avx_256_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  75     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     int              nvdwtype;
  78     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  82     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  83     __m256i          vfitab;
  84     __m128i          vfitab_lo,vfitab_hi;
  85     __m128i          ifour       = _mm_set1_epi32(4);
  86     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  87     real             *vftab;
  88     __m256           dummy_mask,cutoff_mask;
  89     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  90     __m256           one     = _mm256_set1_ps(1.0);
  91     __m256           two     = _mm256_set1_ps(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     nvdwtype         = fr->ntype;
 104     vdwparam         = fr->nbfp;
 105     vdwtype          = mdatoms->typeA;
 106
 107     vftab            = kernel_data->table_vdw->data;
 108     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 109
 110     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114     j_coord_offsetC = 0;
 115     j_coord_offsetD = 0;
 116     j_coord_offsetE = 0;
 117     j_coord_offsetF = 0;
 118     j_coord_offsetG = 0;
 119     j_coord_offsetH = 0;
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     for(iidx=0;iidx<4*DIM;iidx++)
 125     {
 126         scratch[iidx] = 0.0;
 127     }
 128
 129     /* Start outer loop over neighborlists */
 130     for(iidx=0; iidx<nri; iidx++)
 131     {
 132         /* Load shift vector for this list */
 133         i_shift_offset   = DIM*shiftidx[iidx];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 145
 146         fix0             = _mm256_setzero_ps();
 147         fiy0             = _mm256_setzero_ps();
 148         fiz0             = _mm256_setzero_ps();
 149
 150         /* Load parameters for i particles */
 151         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 152
 153         /* Reset potential sums */
 154         vvdwsum          = _mm256_setzero_ps();
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 158         {
 159
 160             /* Get j neighbor index, and coordinate index */
 161             jnrA             = jjnr[jidx];
 162             jnrB             = jjnr[jidx+1];
 163             jnrC             = jjnr[jidx+2];
 164             jnrD             = jjnr[jidx+3];
 165             jnrE             = jjnr[jidx+4];
 166             jnrF             = jjnr[jidx+5];
 167             jnrG             = jjnr[jidx+6];
 168             jnrH             = jjnr[jidx+7];
 169             j_coord_offsetA  = DIM*jnrA;
 170             j_coord_offsetB  = DIM*jnrB;
 171             j_coord_offsetC  = DIM*jnrC;
 172             j_coord_offsetD  = DIM*jnrD;
 173             j_coord_offsetE  = DIM*jnrE;
 174             j_coord_offsetF  = DIM*jnrF;
 175             j_coord_offsetG  = DIM*jnrG;
 176             j_coord_offsetH  = DIM*jnrH;
 177
 178             /* load j atom coordinates */
 179             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 181                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 182                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 183                                                  &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm256_sub_ps(ix0,jx0);
 187             dy00             = _mm256_sub_ps(iy0,jy0);
 188             dz00             = _mm256_sub_ps(iz0,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 192
 193             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 194
 195             /* Load parameters for j particles */
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198             vdwjidx0C        = 2*vdwtype[jnrC+0];
 199             vdwjidx0D        = 2*vdwtype[jnrD+0];
 200             vdwjidx0E        = 2*vdwtype[jnrE+0];
 201             vdwjidx0F        = 2*vdwtype[jnrF+0];
 202             vdwjidx0G        = 2*vdwtype[jnrG+0];
 203             vdwjidx0H        = 2*vdwtype[jnrH+0];
 204
 205             /**************************
 206              * CALCULATE INTERACTIONS *
 207              **************************/
 208
 209             r00              = _mm256_mul_ps(rsq00,rinv00);
 210
 211             /* Compute parameters for interactions between i and j atoms */
 212             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 213                                             vdwioffsetptr0+vdwjidx0B,
 214                                             vdwioffsetptr0+vdwjidx0C,
 215                                             vdwioffsetptr0+vdwjidx0D,
 216                                             vdwioffsetptr0+vdwjidx0E,
 217                                             vdwioffsetptr0+vdwjidx0F,
 218                                             vdwioffsetptr0+vdwjidx0G,
 219                                             vdwioffsetptr0+vdwjidx0H,
 220                                             &c6_00,&c12_00);
 221
 222             /* Calculate table index by multiplying r with table scale and truncate to integer */
 223             rt               = _mm256_mul_ps(r00,vftabscale);
 224             vfitab           = _mm256_cvttps_epi32(rt);
 225             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 226             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 227             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 228             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 229             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 230             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 231
 232             /* CUBIC SPLINE TABLE DISPERSION */
 233             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 234                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 235             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 236                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 237             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 238                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 239             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 240                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 241             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 242             Heps             = _mm256_mul_ps(vfeps,H);
 243             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 244             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 245             vvdw6            = _mm256_mul_ps(c6_00,VV);
 246             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 247             fvdw6            = _mm256_mul_ps(c6_00,FF);
 248
 249             /* CUBIC SPLINE TABLE REPULSION */
 250             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 251             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 252             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 253                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 254             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 255                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 256             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 257                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 258             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 259                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 260             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 261             Heps             = _mm256_mul_ps(vfeps,H);
 262             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 263             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 264             vvdw12           = _mm256_mul_ps(c12_00,VV);
 265             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 266             fvdw12           = _mm256_mul_ps(c12_00,FF);
 267             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 268             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 272
 273             fscal            = fvdw;
 274
 275             /* Calculate temporary vectorial force */
 276             tx               = _mm256_mul_ps(fscal,dx00);
 277             ty               = _mm256_mul_ps(fscal,dy00);
 278             tz               = _mm256_mul_ps(fscal,dz00);
 279
 280             /* Update vectorial force */
 281             fix0             = _mm256_add_ps(fix0,tx);
 282             fiy0             = _mm256_add_ps(fiy0,ty);
 283             fiz0             = _mm256_add_ps(fiz0,tz);
 284
 285             fjptrA             = f+j_coord_offsetA;
 286             fjptrB             = f+j_coord_offsetB;
 287             fjptrC             = f+j_coord_offsetC;
 288             fjptrD             = f+j_coord_offsetD;
 289             fjptrE             = f+j_coord_offsetE;
 290             fjptrF             = f+j_coord_offsetF;
 291             fjptrG             = f+j_coord_offsetG;
 292             fjptrH             = f+j_coord_offsetH;
 293             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 294
 295             /* Inner loop uses 56 flops */
 296         }
 297
 298         if(jidx<j_index_end)
 299         {
 300
 301             /* Get j neighbor index, and coordinate index */
 302             jnrlistA         = jjnr[jidx];
 303             jnrlistB         = jjnr[jidx+1];
 304             jnrlistC         = jjnr[jidx+2];
 305             jnrlistD         = jjnr[jidx+3];
 306             jnrlistE         = jjnr[jidx+4];
 307             jnrlistF         = jjnr[jidx+5];
 308             jnrlistG         = jjnr[jidx+6];
 309             jnrlistH         = jjnr[jidx+7];
 310             /* Sign of each element will be negative for non-real atoms.
 311              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 312              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 313              */
 314             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 315                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 316
 317             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 318             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 319             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 320             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 321             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 322             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 323             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 324             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 325             j_coord_offsetA  = DIM*jnrA;
 326             j_coord_offsetB  = DIM*jnrB;
 327             j_coord_offsetC  = DIM*jnrC;
 328             j_coord_offsetD  = DIM*jnrD;
 329             j_coord_offsetE  = DIM*jnrE;
 330             j_coord_offsetF  = DIM*jnrF;
 331             j_coord_offsetG  = DIM*jnrG;
 332             j_coord_offsetH  = DIM*jnrH;
 333
 334             /* load j atom coordinates */
 335             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 336                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 337                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 338                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 339                                                  &jx0,&jy0,&jz0);
 340
 341             /* Calculate displacement vector */
 342             dx00             = _mm256_sub_ps(ix0,jx0);
 343             dy00             = _mm256_sub_ps(iy0,jy0);
 344             dz00             = _mm256_sub_ps(iz0,jz0);
 345
 346             /* Calculate squared distance and things based on it */
 347             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 348
 349             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 350
 351             /* Load parameters for j particles */
 352             vdwjidx0A        = 2*vdwtype[jnrA+0];
 353             vdwjidx0B        = 2*vdwtype[jnrB+0];
 354             vdwjidx0C        = 2*vdwtype[jnrC+0];
 355             vdwjidx0D        = 2*vdwtype[jnrD+0];
 356             vdwjidx0E        = 2*vdwtype[jnrE+0];
 357             vdwjidx0F        = 2*vdwtype[jnrF+0];
 358             vdwjidx0G        = 2*vdwtype[jnrG+0];
 359             vdwjidx0H        = 2*vdwtype[jnrH+0];
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             r00              = _mm256_mul_ps(rsq00,rinv00);
 366             r00              = _mm256_andnot_ps(dummy_mask,r00);
 367
 368             /* Compute parameters for interactions between i and j atoms */
 369             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 370                                             vdwioffsetptr0+vdwjidx0B,
 371                                             vdwioffsetptr0+vdwjidx0C,
 372                                             vdwioffsetptr0+vdwjidx0D,
 373                                             vdwioffsetptr0+vdwjidx0E,
 374                                             vdwioffsetptr0+vdwjidx0F,
 375                                             vdwioffsetptr0+vdwjidx0G,
 376                                             vdwioffsetptr0+vdwjidx0H,
 377                                             &c6_00,&c12_00);
 378
 379             /* Calculate table index by multiplying r with table scale and truncate to integer */
 380             rt               = _mm256_mul_ps(r00,vftabscale);
 381             vfitab           = _mm256_cvttps_epi32(rt);
 382             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 383             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 384             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 385             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 386             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 387             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 388
 389             /* CUBIC SPLINE TABLE DISPERSION */
 390             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 391                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 392             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 393                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 394             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 395                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 396             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 397                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 398             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 399             Heps             = _mm256_mul_ps(vfeps,H);
 400             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 401             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 402             vvdw6            = _mm256_mul_ps(c6_00,VV);
 403             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 404             fvdw6            = _mm256_mul_ps(c6_00,FF);
 405
 406             /* CUBIC SPLINE TABLE REPULSION */
 407             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 408             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 409             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 410                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 411             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 412                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 413             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 414                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 415             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 416                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 417             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 418             Heps             = _mm256_mul_ps(vfeps,H);
 419             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 420             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 421             vvdw12           = _mm256_mul_ps(c12_00,VV);
 422             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 423             fvdw12           = _mm256_mul_ps(c12_00,FF);
 424             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 425             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 429             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 430
 431             fscal            = fvdw;
 432
 433             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm256_mul_ps(fscal,dx00);
 437             ty               = _mm256_mul_ps(fscal,dy00);
 438             tz               = _mm256_mul_ps(fscal,dz00);
 439
 440             /* Update vectorial force */
 441             fix0             = _mm256_add_ps(fix0,tx);
 442             fiy0             = _mm256_add_ps(fiy0,ty);
 443             fiz0             = _mm256_add_ps(fiz0,tz);
 444
 445             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 446             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 447             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 448             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 449             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 450             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 451             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 452             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 453             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 454
 455             /* Inner loop uses 57 flops */
 456         }
 457
 458         /* End of innermost loop */
 459
 460         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 461                                                  f+i_coord_offset,fshift+i_shift_offset);
 462
 463         ggid                        = gid[iidx];
 464         /* Update potential energies */
 465         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 466
 467         /* Increment number of inner iterations */
 468         inneriter                  += j_index_end - j_index_start;
 469
 470         /* Outer loop uses 7 flops */
 471     }
 472
 473     /* Increment number of outer iterations */
 474     outeriter        += nri;
 475
 476     /* Update outer/inner flops */
 477
 478     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
 479 }
 480 /*
 481  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 482  * Electrostatics interaction: None
 483  * VdW interaction:            CubicSplineTable
 484  * Geometry:                   Particle-Particle
 485  * Calculate force/pot:        Force
 486  */
 487 void
 488 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_avx_256_single
 489                     (t_nblist * gmx_restrict                nlist,
 490                      rvec * gmx_restrict                    xx,
 491                      rvec * gmx_restrict                    ff,
 492                      t_forcerec * gmx_restrict              fr,
 493                      t_mdatoms * gmx_restrict               mdatoms,
 494                      nb_kernel_data_t * gmx_restrict        kernel_data,
 495                      t_nrnb * gmx_restrict                  nrnb)
 496 {
 497     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 498      * just 0 for non-waters.
 499      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 500      * jnr indices corresponding to data put in the four positions in the SIMD register.
 501      */
 502     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 503     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 504     int              jnrA,jnrB,jnrC,jnrD;
 505     int              jnrE,jnrF,jnrG,jnrH;
 506     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 507     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 508     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 509     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 510     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 511     real             rcutoff_scalar;
 512     real             *shiftvec,*fshift,*x,*f;
 513     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 514     real             scratch[4*DIM];
 515     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 516     real *           vdwioffsetptr0;
 517     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 518     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 519     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 520     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 521     int              nvdwtype;
 522     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 523     int              *vdwtype;
 524     real             *vdwparam;
 525     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 526     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 527     __m256i          vfitab;
 528     __m128i          vfitab_lo,vfitab_hi;
 529     __m128i          ifour       = _mm_set1_epi32(4);
 530     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 531     real             *vftab;
 532     __m256           dummy_mask,cutoff_mask;
 533     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 534     __m256           one     = _mm256_set1_ps(1.0);
 535     __m256           two     = _mm256_set1_ps(2.0);
 536     x                = xx[0];
 537     f                = ff[0];
 538
 539     nri              = nlist->nri;
 540     iinr             = nlist->iinr;
 541     jindex           = nlist->jindex;
 542     jjnr             = nlist->jjnr;
 543     shiftidx         = nlist->shift;
 544     gid              = nlist->gid;
 545     shiftvec         = fr->shift_vec[0];
 546     fshift           = fr->fshift[0];
 547     nvdwtype         = fr->ntype;
 548     vdwparam         = fr->nbfp;
 549     vdwtype          = mdatoms->typeA;
 550
 551     vftab            = kernel_data->table_vdw->data;
 552     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 553
 554     /* Avoid stupid compiler warnings */
 555     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 556     j_coord_offsetA = 0;
 557     j_coord_offsetB = 0;
 558     j_coord_offsetC = 0;
 559     j_coord_offsetD = 0;
 560     j_coord_offsetE = 0;
 561     j_coord_offsetF = 0;
 562     j_coord_offsetG = 0;
 563     j_coord_offsetH = 0;
 564
 565     outeriter        = 0;
 566     inneriter        = 0;
 567
 568     for(iidx=0;iidx<4*DIM;iidx++)
 569     {
 570         scratch[iidx] = 0.0;
 571     }
 572
 573     /* Start outer loop over neighborlists */
 574     for(iidx=0; iidx<nri; iidx++)
 575     {
 576         /* Load shift vector for this list */
 577         i_shift_offset   = DIM*shiftidx[iidx];
 578
 579         /* Load limits for loop over neighbors */
 580         j_index_start    = jindex[iidx];
 581         j_index_end      = jindex[iidx+1];
 582
 583         /* Get outer coordinate index */
 584         inr              = iinr[iidx];
 585         i_coord_offset   = DIM*inr;
 586
 587         /* Load i particle coords and add shift vector */
 588         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 589
 590         fix0             = _mm256_setzero_ps();
 591         fiy0             = _mm256_setzero_ps();
 592         fiz0             = _mm256_setzero_ps();
 593
 594         /* Load parameters for i particles */
 595         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 596
 597         /* Start inner kernel loop */
 598         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 599         {
 600
 601             /* Get j neighbor index, and coordinate index */
 602             jnrA             = jjnr[jidx];
 603             jnrB             = jjnr[jidx+1];
 604             jnrC             = jjnr[jidx+2];
 605             jnrD             = jjnr[jidx+3];
 606             jnrE             = jjnr[jidx+4];
 607             jnrF             = jjnr[jidx+5];
 608             jnrG             = jjnr[jidx+6];
 609             jnrH             = jjnr[jidx+7];
 610             j_coord_offsetA  = DIM*jnrA;
 611             j_coord_offsetB  = DIM*jnrB;
 612             j_coord_offsetC  = DIM*jnrC;
 613             j_coord_offsetD  = DIM*jnrD;
 614             j_coord_offsetE  = DIM*jnrE;
 615             j_coord_offsetF  = DIM*jnrF;
 616             j_coord_offsetG  = DIM*jnrG;
 617             j_coord_offsetH  = DIM*jnrH;
 618
 619             /* load j atom coordinates */
 620             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 621                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 622                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 623                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 624                                                  &jx0,&jy0,&jz0);
 625
 626             /* Calculate displacement vector */
 627             dx00             = _mm256_sub_ps(ix0,jx0);
 628             dy00             = _mm256_sub_ps(iy0,jy0);
 629             dz00             = _mm256_sub_ps(iz0,jz0);
 630
 631             /* Calculate squared distance and things based on it */
 632             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 633
 634             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 635
 636             /* Load parameters for j particles */
 637             vdwjidx0A        = 2*vdwtype[jnrA+0];
 638             vdwjidx0B        = 2*vdwtype[jnrB+0];
 639             vdwjidx0C        = 2*vdwtype[jnrC+0];
 640             vdwjidx0D        = 2*vdwtype[jnrD+0];
 641             vdwjidx0E        = 2*vdwtype[jnrE+0];
 642             vdwjidx0F        = 2*vdwtype[jnrF+0];
 643             vdwjidx0G        = 2*vdwtype[jnrG+0];
 644             vdwjidx0H        = 2*vdwtype[jnrH+0];
 645
 646             /**************************
 647              * CALCULATE INTERACTIONS *
 648              **************************/
 649
 650             r00              = _mm256_mul_ps(rsq00,rinv00);
 651
 652             /* Compute parameters for interactions between i and j atoms */
 653             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 654                                             vdwioffsetptr0+vdwjidx0B,
 655                                             vdwioffsetptr0+vdwjidx0C,
 656                                             vdwioffsetptr0+vdwjidx0D,
 657                                             vdwioffsetptr0+vdwjidx0E,
 658                                             vdwioffsetptr0+vdwjidx0F,
 659                                             vdwioffsetptr0+vdwjidx0G,
 660                                             vdwioffsetptr0+vdwjidx0H,
 661                                             &c6_00,&c12_00);
 662
 663             /* Calculate table index by multiplying r with table scale and truncate to integer */
 664             rt               = _mm256_mul_ps(r00,vftabscale);
 665             vfitab           = _mm256_cvttps_epi32(rt);
 666             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 667             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 668             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 669             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 670             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 671             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 672
 673             /* CUBIC SPLINE TABLE DISPERSION */
 674             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 675                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 676             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 677                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 678             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 679                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 680             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 681                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 682             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 683             Heps             = _mm256_mul_ps(vfeps,H);
 684             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 685             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 686             fvdw6            = _mm256_mul_ps(c6_00,FF);
 687
 688             /* CUBIC SPLINE TABLE REPULSION */
 689             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 690             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 691             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 692                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 693             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 694                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 695             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 696                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 697             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 698                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 699             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 700             Heps             = _mm256_mul_ps(vfeps,H);
 701             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 702             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 703             fvdw12           = _mm256_mul_ps(c12_00,FF);
 704             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 705
 706             fscal            = fvdw;
 707
 708             /* Calculate temporary vectorial force */
 709             tx               = _mm256_mul_ps(fscal,dx00);
 710             ty               = _mm256_mul_ps(fscal,dy00);
 711             tz               = _mm256_mul_ps(fscal,dz00);
 712
 713             /* Update vectorial force */
 714             fix0             = _mm256_add_ps(fix0,tx);
 715             fiy0             = _mm256_add_ps(fiy0,ty);
 716             fiz0             = _mm256_add_ps(fiz0,tz);
 717
 718             fjptrA             = f+j_coord_offsetA;
 719             fjptrB             = f+j_coord_offsetB;
 720             fjptrC             = f+j_coord_offsetC;
 721             fjptrD             = f+j_coord_offsetD;
 722             fjptrE             = f+j_coord_offsetE;
 723             fjptrF             = f+j_coord_offsetF;
 724             fjptrG             = f+j_coord_offsetG;
 725             fjptrH             = f+j_coord_offsetH;
 726             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 727
 728             /* Inner loop uses 48 flops */
 729         }
 730
 731         if(jidx<j_index_end)
 732         {
 733
 734             /* Get j neighbor index, and coordinate index */
 735             jnrlistA         = jjnr[jidx];
 736             jnrlistB         = jjnr[jidx+1];
 737             jnrlistC         = jjnr[jidx+2];
 738             jnrlistD         = jjnr[jidx+3];
 739             jnrlistE         = jjnr[jidx+4];
 740             jnrlistF         = jjnr[jidx+5];
 741             jnrlistG         = jjnr[jidx+6];
 742             jnrlistH         = jjnr[jidx+7];
 743             /* Sign of each element will be negative for non-real atoms.
 744              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 745              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 746              */
 747             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 748                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 749
 750             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 751             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 752             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 753             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 754             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 755             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 756             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 757             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 758             j_coord_offsetA  = DIM*jnrA;
 759             j_coord_offsetB  = DIM*jnrB;
 760             j_coord_offsetC  = DIM*jnrC;
 761             j_coord_offsetD  = DIM*jnrD;
 762             j_coord_offsetE  = DIM*jnrE;
 763             j_coord_offsetF  = DIM*jnrF;
 764             j_coord_offsetG  = DIM*jnrG;
 765             j_coord_offsetH  = DIM*jnrH;
 766
 767             /* load j atom coordinates */
 768             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 769                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 770                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 771                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 772                                                  &jx0,&jy0,&jz0);
 773
 774             /* Calculate displacement vector */
 775             dx00             = _mm256_sub_ps(ix0,jx0);
 776             dy00             = _mm256_sub_ps(iy0,jy0);
 777             dz00             = _mm256_sub_ps(iz0,jz0);
 778
 779             /* Calculate squared distance and things based on it */
 780             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 781
 782             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 783
 784             /* Load parameters for j particles */
 785             vdwjidx0A        = 2*vdwtype[jnrA+0];
 786             vdwjidx0B        = 2*vdwtype[jnrB+0];
 787             vdwjidx0C        = 2*vdwtype[jnrC+0];
 788             vdwjidx0D        = 2*vdwtype[jnrD+0];
 789             vdwjidx0E        = 2*vdwtype[jnrE+0];
 790             vdwjidx0F        = 2*vdwtype[jnrF+0];
 791             vdwjidx0G        = 2*vdwtype[jnrG+0];
 792             vdwjidx0H        = 2*vdwtype[jnrH+0];
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             r00              = _mm256_mul_ps(rsq00,rinv00);
 799             r00              = _mm256_andnot_ps(dummy_mask,r00);
 800
 801             /* Compute parameters for interactions between i and j atoms */
 802             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 803                                             vdwioffsetptr0+vdwjidx0B,
 804                                             vdwioffsetptr0+vdwjidx0C,
 805                                             vdwioffsetptr0+vdwjidx0D,
 806                                             vdwioffsetptr0+vdwjidx0E,
 807                                             vdwioffsetptr0+vdwjidx0F,
 808                                             vdwioffsetptr0+vdwjidx0G,
 809                                             vdwioffsetptr0+vdwjidx0H,
 810                                             &c6_00,&c12_00);
 811
 812             /* Calculate table index by multiplying r with table scale and truncate to integer */
 813             rt               = _mm256_mul_ps(r00,vftabscale);
 814             vfitab           = _mm256_cvttps_epi32(rt);
 815             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 816             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 817             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 818             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 819             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 820             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 821
 822             /* CUBIC SPLINE TABLE DISPERSION */
 823             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 824                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 825             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 826                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 827             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 828                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 829             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 830                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 831             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 832             Heps             = _mm256_mul_ps(vfeps,H);
 833             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 834             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 835             fvdw6            = _mm256_mul_ps(c6_00,FF);
 836
 837             /* CUBIC SPLINE TABLE REPULSION */
 838             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 839             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 840             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 841                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 842             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 843                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 844             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 845                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 846             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 847                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 848             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 849             Heps             = _mm256_mul_ps(vfeps,H);
 850             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 851             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 852             fvdw12           = _mm256_mul_ps(c12_00,FF);
 853             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 854
 855             fscal            = fvdw;
 856
 857             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 858
 859             /* Calculate temporary vectorial force */
 860             tx               = _mm256_mul_ps(fscal,dx00);
 861             ty               = _mm256_mul_ps(fscal,dy00);
 862             tz               = _mm256_mul_ps(fscal,dz00);
 863
 864             /* Update vectorial force */
 865             fix0             = _mm256_add_ps(fix0,tx);
 866             fiy0             = _mm256_add_ps(fiy0,ty);
 867             fiz0             = _mm256_add_ps(fiz0,tz);
 868
 869             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 870             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 871             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 872             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 873             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 874             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 875             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 876             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 877             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 878
 879             /* Inner loop uses 49 flops */
 880         }
 881
 882         /* End of innermost loop */
 883
 884         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 885                                                  f+i_coord_offset,fshift+i_shift_offset);
 886
 887         /* Increment number of inner iterations */
 888         inneriter                  += j_index_end - j_index_start;
 889
 890         /* Outer loop uses 6 flops */
 891     }
 892
 893     /* Increment number of outer iterations */
 894     outeriter        += nri;
 895
 896     /* Update outer/inner flops */
 897
 898     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);
 899 }