src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_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_ElecRF_VdwCSTab_GeomP1P1_VF_avx_256_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_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     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256i          vfitab;
 102     __m128i          vfitab_lo,vfitab_hi;
 103     __m128i          ifour       = _mm_set1_epi32(4);
 104     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 105     real             *vftab;
 106     __m256           dummy_mask,cutoff_mask;
 107     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 108     __m256           one     = _mm256_set1_ps(1.0);
 109     __m256           two     = _mm256_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm256_set1_ps(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     krf              = _mm256_set1_ps(fr->ic->k_rf);
 124     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 125     crf              = _mm256_set1_ps(fr->ic->c_rf);
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     vftab            = kernel_data->table_vdw->data;
 131     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139     j_coord_offsetE = 0;
 140     j_coord_offsetF = 0;
 141     j_coord_offsetG = 0;
 142     j_coord_offsetH = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     for(iidx=0;iidx<4*DIM;iidx++)
 148     {
 149         scratch[iidx] = 0.0;
 150     }
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 168
 169         fix0             = _mm256_setzero_ps();
 170         fiy0             = _mm256_setzero_ps();
 171         fiz0             = _mm256_setzero_ps();
 172
 173         /* Load parameters for i particles */
 174         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 175         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 176
 177         /* Reset potential sums */
 178         velecsum         = _mm256_setzero_ps();
 179         vvdwsum          = _mm256_setzero_ps();
 180
 181         /* Start inner kernel loop */
 182         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 183         {
 184
 185             /* Get j neighbor index, and coordinate index */
 186             jnrA             = jjnr[jidx];
 187             jnrB             = jjnr[jidx+1];
 188             jnrC             = jjnr[jidx+2];
 189             jnrD             = jjnr[jidx+3];
 190             jnrE             = jjnr[jidx+4];
 191             jnrF             = jjnr[jidx+5];
 192             jnrG             = jjnr[jidx+6];
 193             jnrH             = jjnr[jidx+7];
 194             j_coord_offsetA  = DIM*jnrA;
 195             j_coord_offsetB  = DIM*jnrB;
 196             j_coord_offsetC  = DIM*jnrC;
 197             j_coord_offsetD  = DIM*jnrD;
 198             j_coord_offsetE  = DIM*jnrE;
 199             j_coord_offsetF  = DIM*jnrF;
 200             j_coord_offsetG  = DIM*jnrG;
 201             j_coord_offsetH  = DIM*jnrH;
 202
 203             /* load j atom coordinates */
 204             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 205                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 206                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 207                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 208                                                  &jx0,&jy0,&jz0);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _mm256_sub_ps(ix0,jx0);
 212             dy00             = _mm256_sub_ps(iy0,jy0);
 213             dz00             = _mm256_sub_ps(iz0,jz0);
 214
 215             /* Calculate squared distance and things based on it */
 216             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 217
 218             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 219
 220             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 221
 222             /* Load parameters for j particles */
 223             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 224                                                                  charge+jnrC+0,charge+jnrD+0,
 225                                                                  charge+jnrE+0,charge+jnrF+0,
 226                                                                  charge+jnrG+0,charge+jnrH+0);
 227             vdwjidx0A        = 2*vdwtype[jnrA+0];
 228             vdwjidx0B        = 2*vdwtype[jnrB+0];
 229             vdwjidx0C        = 2*vdwtype[jnrC+0];
 230             vdwjidx0D        = 2*vdwtype[jnrD+0];
 231             vdwjidx0E        = 2*vdwtype[jnrE+0];
 232             vdwjidx0F        = 2*vdwtype[jnrF+0];
 233             vdwjidx0G        = 2*vdwtype[jnrG+0];
 234             vdwjidx0H        = 2*vdwtype[jnrH+0];
 235
 236             /**************************
 237              * CALCULATE INTERACTIONS *
 238              **************************/
 239
 240             r00              = _mm256_mul_ps(rsq00,rinv00);
 241
 242             /* Compute parameters for interactions between i and j atoms */
 243             qq00             = _mm256_mul_ps(iq0,jq0);
 244             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 245                                             vdwioffsetptr0+vdwjidx0B,
 246                                             vdwioffsetptr0+vdwjidx0C,
 247                                             vdwioffsetptr0+vdwjidx0D,
 248                                             vdwioffsetptr0+vdwjidx0E,
 249                                             vdwioffsetptr0+vdwjidx0F,
 250                                             vdwioffsetptr0+vdwjidx0G,
 251                                             vdwioffsetptr0+vdwjidx0H,
 252                                             &c6_00,&c12_00);
 253
 254             /* Calculate table index by multiplying r with table scale and truncate to integer */
 255             rt               = _mm256_mul_ps(r00,vftabscale);
 256             vfitab           = _mm256_cvttps_epi32(rt);
 257             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 258             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 259             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 260             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 261             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 262             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 263
 264             /* REACTION-FIELD ELECTROSTATICS */
 265             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 266             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 267
 268             /* CUBIC SPLINE TABLE DISPERSION */
 269             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 270                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 271             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 272                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 273             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 274                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 275             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 276                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 277             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 278             Heps             = _mm256_mul_ps(vfeps,H);
 279             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 280             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 281             vvdw6            = _mm256_mul_ps(c6_00,VV);
 282             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 283             fvdw6            = _mm256_mul_ps(c6_00,FF);
 284
 285             /* CUBIC SPLINE TABLE REPULSION */
 286             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 287             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 288             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 289                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 290             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 291                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 292             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 293                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 294             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 295                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 296             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 297             Heps             = _mm256_mul_ps(vfeps,H);
 298             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 299             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 300             vvdw12           = _mm256_mul_ps(c12_00,VV);
 301             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 302             fvdw12           = _mm256_mul_ps(c12_00,FF);
 303             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 304             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             velecsum         = _mm256_add_ps(velecsum,velec);
 308             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 309
 310             fscal            = _mm256_add_ps(felec,fvdw);
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = _mm256_mul_ps(fscal,dx00);
 314             ty               = _mm256_mul_ps(fscal,dy00);
 315             tz               = _mm256_mul_ps(fscal,dz00);
 316
 317             /* Update vectorial force */
 318             fix0             = _mm256_add_ps(fix0,tx);
 319             fiy0             = _mm256_add_ps(fiy0,ty);
 320             fiz0             = _mm256_add_ps(fiz0,tz);
 321
 322             fjptrA             = f+j_coord_offsetA;
 323             fjptrB             = f+j_coord_offsetB;
 324             fjptrC             = f+j_coord_offsetC;
 325             fjptrD             = f+j_coord_offsetD;
 326             fjptrE             = f+j_coord_offsetE;
 327             fjptrF             = f+j_coord_offsetF;
 328             fjptrG             = f+j_coord_offsetG;
 329             fjptrH             = f+j_coord_offsetH;
 330             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 331
 332             /* Inner loop uses 67 flops */
 333         }
 334
 335         if(jidx<j_index_end)
 336         {
 337
 338             /* Get j neighbor index, and coordinate index */
 339             jnrlistA         = jjnr[jidx];
 340             jnrlistB         = jjnr[jidx+1];
 341             jnrlistC         = jjnr[jidx+2];
 342             jnrlistD         = jjnr[jidx+3];
 343             jnrlistE         = jjnr[jidx+4];
 344             jnrlistF         = jjnr[jidx+5];
 345             jnrlistG         = jjnr[jidx+6];
 346             jnrlistH         = jjnr[jidx+7];
 347             /* Sign of each element will be negative for non-real atoms.
 348              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 349              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 350              */
 351             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 352                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 353
 354             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 355             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 356             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 357             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 358             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 359             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 360             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 361             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 362             j_coord_offsetA  = DIM*jnrA;
 363             j_coord_offsetB  = DIM*jnrB;
 364             j_coord_offsetC  = DIM*jnrC;
 365             j_coord_offsetD  = DIM*jnrD;
 366             j_coord_offsetE  = DIM*jnrE;
 367             j_coord_offsetF  = DIM*jnrF;
 368             j_coord_offsetG  = DIM*jnrG;
 369             j_coord_offsetH  = DIM*jnrH;
 370
 371             /* load j atom coordinates */
 372             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 373                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 374                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 375                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 376                                                  &jx0,&jy0,&jz0);
 377
 378             /* Calculate displacement vector */
 379             dx00             = _mm256_sub_ps(ix0,jx0);
 380             dy00             = _mm256_sub_ps(iy0,jy0);
 381             dz00             = _mm256_sub_ps(iz0,jz0);
 382
 383             /* Calculate squared distance and things based on it */
 384             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 385
 386             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 387
 388             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 389
 390             /* Load parameters for j particles */
 391             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 392                                                                  charge+jnrC+0,charge+jnrD+0,
 393                                                                  charge+jnrE+0,charge+jnrF+0,
 394                                                                  charge+jnrG+0,charge+jnrH+0);
 395             vdwjidx0A        = 2*vdwtype[jnrA+0];
 396             vdwjidx0B        = 2*vdwtype[jnrB+0];
 397             vdwjidx0C        = 2*vdwtype[jnrC+0];
 398             vdwjidx0D        = 2*vdwtype[jnrD+0];
 399             vdwjidx0E        = 2*vdwtype[jnrE+0];
 400             vdwjidx0F        = 2*vdwtype[jnrF+0];
 401             vdwjidx0G        = 2*vdwtype[jnrG+0];
 402             vdwjidx0H        = 2*vdwtype[jnrH+0];
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             r00              = _mm256_mul_ps(rsq00,rinv00);
 409             r00              = _mm256_andnot_ps(dummy_mask,r00);
 410
 411             /* Compute parameters for interactions between i and j atoms */
 412             qq00             = _mm256_mul_ps(iq0,jq0);
 413             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 414                                             vdwioffsetptr0+vdwjidx0B,
 415                                             vdwioffsetptr0+vdwjidx0C,
 416                                             vdwioffsetptr0+vdwjidx0D,
 417                                             vdwioffsetptr0+vdwjidx0E,
 418                                             vdwioffsetptr0+vdwjidx0F,
 419                                             vdwioffsetptr0+vdwjidx0G,
 420                                             vdwioffsetptr0+vdwjidx0H,
 421                                             &c6_00,&c12_00);
 422
 423             /* Calculate table index by multiplying r with table scale and truncate to integer */
 424             rt               = _mm256_mul_ps(r00,vftabscale);
 425             vfitab           = _mm256_cvttps_epi32(rt);
 426             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 427             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 428             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 429             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 430             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 431             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 435             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 436
 437             /* CUBIC SPLINE TABLE DISPERSION */
 438             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 439                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 440             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 441                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 442             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 443                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 444             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 445                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 446             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 447             Heps             = _mm256_mul_ps(vfeps,H);
 448             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 449             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 450             vvdw6            = _mm256_mul_ps(c6_00,VV);
 451             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 452             fvdw6            = _mm256_mul_ps(c6_00,FF);
 453
 454             /* CUBIC SPLINE TABLE REPULSION */
 455             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 456             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 457             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 458                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 459             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 460                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 461             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 462                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 463             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 464                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 465             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 466             Heps             = _mm256_mul_ps(vfeps,H);
 467             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 468             VV               = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
 469             vvdw12           = _mm256_mul_ps(c12_00,VV);
 470             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 471             fvdw12           = _mm256_mul_ps(c12_00,FF);
 472             vvdw             = _mm256_add_ps(vvdw12,vvdw6);
 473             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm256_andnot_ps(dummy_mask,velec);
 477             velecsum         = _mm256_add_ps(velecsum,velec);
 478             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 479             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 480
 481             fscal            = _mm256_add_ps(felec,fvdw);
 482
 483             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 484
 485             /* Calculate temporary vectorial force */
 486             tx               = _mm256_mul_ps(fscal,dx00);
 487             ty               = _mm256_mul_ps(fscal,dy00);
 488             tz               = _mm256_mul_ps(fscal,dz00);
 489
 490             /* Update vectorial force */
 491             fix0             = _mm256_add_ps(fix0,tx);
 492             fiy0             = _mm256_add_ps(fiy0,ty);
 493             fiz0             = _mm256_add_ps(fiz0,tz);
 494
 495             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 496             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 497             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 498             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 499             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 500             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 501             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 502             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 503             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 504
 505             /* Inner loop uses 68 flops */
 506         }
 507
 508         /* End of innermost loop */
 509
 510         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 511                                                  f+i_coord_offset,fshift+i_shift_offset);
 512
 513         ggid                        = gid[iidx];
 514         /* Update potential energies */
 515         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 516         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 517
 518         /* Increment number of inner iterations */
 519         inneriter                  += j_index_end - j_index_start;
 520
 521         /* Outer loop uses 9 flops */
 522     }
 523
 524     /* Increment number of outer iterations */
 525     outeriter        += nri;
 526
 527     /* Update outer/inner flops */
 528
 529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
 530 }
 531 /*
 532  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_single
 533  * Electrostatics interaction: ReactionField
 534  * VdW interaction:            CubicSplineTable
 535  * Geometry:                   Particle-Particle
 536  * Calculate force/pot:        Force
 537  */
 538 void
 539 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_single
 540                     (t_nblist                    * gmx_restrict       nlist,
 541                      rvec                        * gmx_restrict          xx,
 542                      rvec                        * gmx_restrict          ff,
 543                      t_forcerec                  * gmx_restrict          fr,
 544                      t_mdatoms                   * gmx_restrict     mdatoms,
 545                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 546                      t_nrnb                      * gmx_restrict        nrnb)
 547 {
 548     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 549      * just 0 for non-waters.
 550      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 551      * jnr indices corresponding to data put in the four positions in the SIMD register.
 552      */
 553     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 554     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 555     int              jnrA,jnrB,jnrC,jnrD;
 556     int              jnrE,jnrF,jnrG,jnrH;
 557     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 558     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 559     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 560     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 561     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 562     real             rcutoff_scalar;
 563     real             *shiftvec,*fshift,*x,*f;
 564     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 565     real             scratch[4*DIM];
 566     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 567     real *           vdwioffsetptr0;
 568     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 569     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 570     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 571     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 572     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 573     real             *charge;
 574     int              nvdwtype;
 575     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 576     int              *vdwtype;
 577     real             *vdwparam;
 578     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 579     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 580     __m256i          vfitab;
 581     __m128i          vfitab_lo,vfitab_hi;
 582     __m128i          ifour       = _mm_set1_epi32(4);
 583     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 584     real             *vftab;
 585     __m256           dummy_mask,cutoff_mask;
 586     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 587     __m256           one     = _mm256_set1_ps(1.0);
 588     __m256           two     = _mm256_set1_ps(2.0);
 589     x                = xx[0];
 590     f                = ff[0];
 591
 592     nri              = nlist->nri;
 593     iinr             = nlist->iinr;
 594     jindex           = nlist->jindex;
 595     jjnr             = nlist->jjnr;
 596     shiftidx         = nlist->shift;
 597     gid              = nlist->gid;
 598     shiftvec         = fr->shift_vec[0];
 599     fshift           = fr->fshift[0];
 600     facel            = _mm256_set1_ps(fr->epsfac);
 601     charge           = mdatoms->chargeA;
 602     krf              = _mm256_set1_ps(fr->ic->k_rf);
 603     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 604     crf              = _mm256_set1_ps(fr->ic->c_rf);
 605     nvdwtype         = fr->ntype;
 606     vdwparam         = fr->nbfp;
 607     vdwtype          = mdatoms->typeA;
 608
 609     vftab            = kernel_data->table_vdw->data;
 610     vftabscale       = _mm256_set1_ps(kernel_data->table_vdw->scale);
 611
 612     /* Avoid stupid compiler warnings */
 613     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 614     j_coord_offsetA = 0;
 615     j_coord_offsetB = 0;
 616     j_coord_offsetC = 0;
 617     j_coord_offsetD = 0;
 618     j_coord_offsetE = 0;
 619     j_coord_offsetF = 0;
 620     j_coord_offsetG = 0;
 621     j_coord_offsetH = 0;
 622
 623     outeriter        = 0;
 624     inneriter        = 0;
 625
 626     for(iidx=0;iidx<4*DIM;iidx++)
 627     {
 628         scratch[iidx] = 0.0;
 629     }
 630
 631     /* Start outer loop over neighborlists */
 632     for(iidx=0; iidx<nri; iidx++)
 633     {
 634         /* Load shift vector for this list */
 635         i_shift_offset   = DIM*shiftidx[iidx];
 636
 637         /* Load limits for loop over neighbors */
 638         j_index_start    = jindex[iidx];
 639         j_index_end      = jindex[iidx+1];
 640
 641         /* Get outer coordinate index */
 642         inr              = iinr[iidx];
 643         i_coord_offset   = DIM*inr;
 644
 645         /* Load i particle coords and add shift vector */
 646         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 647
 648         fix0             = _mm256_setzero_ps();
 649         fiy0             = _mm256_setzero_ps();
 650         fiz0             = _mm256_setzero_ps();
 651
 652         /* Load parameters for i particles */
 653         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 654         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 655
 656         /* Start inner kernel loop */
 657         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 658         {
 659
 660             /* Get j neighbor index, and coordinate index */
 661             jnrA             = jjnr[jidx];
 662             jnrB             = jjnr[jidx+1];
 663             jnrC             = jjnr[jidx+2];
 664             jnrD             = jjnr[jidx+3];
 665             jnrE             = jjnr[jidx+4];
 666             jnrF             = jjnr[jidx+5];
 667             jnrG             = jjnr[jidx+6];
 668             jnrH             = jjnr[jidx+7];
 669             j_coord_offsetA  = DIM*jnrA;
 670             j_coord_offsetB  = DIM*jnrB;
 671             j_coord_offsetC  = DIM*jnrC;
 672             j_coord_offsetD  = DIM*jnrD;
 673             j_coord_offsetE  = DIM*jnrE;
 674             j_coord_offsetF  = DIM*jnrF;
 675             j_coord_offsetG  = DIM*jnrG;
 676             j_coord_offsetH  = DIM*jnrH;
 677
 678             /* load j atom coordinates */
 679             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 680                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 681                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 682                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 683                                                  &jx0,&jy0,&jz0);
 684
 685             /* Calculate displacement vector */
 686             dx00             = _mm256_sub_ps(ix0,jx0);
 687             dy00             = _mm256_sub_ps(iy0,jy0);
 688             dz00             = _mm256_sub_ps(iz0,jz0);
 689
 690             /* Calculate squared distance and things based on it */
 691             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 692
 693             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 694
 695             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 696
 697             /* Load parameters for j particles */
 698             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 699                                                                  charge+jnrC+0,charge+jnrD+0,
 700                                                                  charge+jnrE+0,charge+jnrF+0,
 701                                                                  charge+jnrG+0,charge+jnrH+0);
 702             vdwjidx0A        = 2*vdwtype[jnrA+0];
 703             vdwjidx0B        = 2*vdwtype[jnrB+0];
 704             vdwjidx0C        = 2*vdwtype[jnrC+0];
 705             vdwjidx0D        = 2*vdwtype[jnrD+0];
 706             vdwjidx0E        = 2*vdwtype[jnrE+0];
 707             vdwjidx0F        = 2*vdwtype[jnrF+0];
 708             vdwjidx0G        = 2*vdwtype[jnrG+0];
 709             vdwjidx0H        = 2*vdwtype[jnrH+0];
 710
 711             /**************************
 712              * CALCULATE INTERACTIONS *
 713              **************************/
 714
 715             r00              = _mm256_mul_ps(rsq00,rinv00);
 716
 717             /* Compute parameters for interactions between i and j atoms */
 718             qq00             = _mm256_mul_ps(iq0,jq0);
 719             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 720                                             vdwioffsetptr0+vdwjidx0B,
 721                                             vdwioffsetptr0+vdwjidx0C,
 722                                             vdwioffsetptr0+vdwjidx0D,
 723                                             vdwioffsetptr0+vdwjidx0E,
 724                                             vdwioffsetptr0+vdwjidx0F,
 725                                             vdwioffsetptr0+vdwjidx0G,
 726                                             vdwioffsetptr0+vdwjidx0H,
 727                                             &c6_00,&c12_00);
 728
 729             /* Calculate table index by multiplying r with table scale and truncate to integer */
 730             rt               = _mm256_mul_ps(r00,vftabscale);
 731             vfitab           = _mm256_cvttps_epi32(rt);
 732             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 733             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 734             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 735             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 736             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 737             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 738
 739             /* REACTION-FIELD ELECTROSTATICS */
 740             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 741
 742             /* CUBIC SPLINE TABLE DISPERSION */
 743             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 744                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 745             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 746                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 747             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 748                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 749             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 750                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 751             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 752             Heps             = _mm256_mul_ps(vfeps,H);
 753             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 754             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 755             fvdw6            = _mm256_mul_ps(c6_00,FF);
 756
 757             /* CUBIC SPLINE TABLE REPULSION */
 758             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 759             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 760             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 761                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 762             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 763                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 764             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 765                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 766             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 767                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 768             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 769             Heps             = _mm256_mul_ps(vfeps,H);
 770             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 771             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 772             fvdw12           = _mm256_mul_ps(c12_00,FF);
 773             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 774
 775             fscal            = _mm256_add_ps(felec,fvdw);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm256_mul_ps(fscal,dx00);
 779             ty               = _mm256_mul_ps(fscal,dy00);
 780             tz               = _mm256_mul_ps(fscal,dz00);
 781
 782             /* Update vectorial force */
 783             fix0             = _mm256_add_ps(fix0,tx);
 784             fiy0             = _mm256_add_ps(fiy0,ty);
 785             fiz0             = _mm256_add_ps(fiz0,tz);
 786
 787             fjptrA             = f+j_coord_offsetA;
 788             fjptrB             = f+j_coord_offsetB;
 789             fjptrC             = f+j_coord_offsetC;
 790             fjptrD             = f+j_coord_offsetD;
 791             fjptrE             = f+j_coord_offsetE;
 792             fjptrF             = f+j_coord_offsetF;
 793             fjptrG             = f+j_coord_offsetG;
 794             fjptrH             = f+j_coord_offsetH;
 795             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 796
 797             /* Inner loop uses 54 flops */
 798         }
 799
 800         if(jidx<j_index_end)
 801         {
 802
 803             /* Get j neighbor index, and coordinate index */
 804             jnrlistA         = jjnr[jidx];
 805             jnrlistB         = jjnr[jidx+1];
 806             jnrlistC         = jjnr[jidx+2];
 807             jnrlistD         = jjnr[jidx+3];
 808             jnrlistE         = jjnr[jidx+4];
 809             jnrlistF         = jjnr[jidx+5];
 810             jnrlistG         = jjnr[jidx+6];
 811             jnrlistH         = jjnr[jidx+7];
 812             /* Sign of each element will be negative for non-real atoms.
 813              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 814              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 815              */
 816             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 817                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 818
 819             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 820             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 821             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 822             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 823             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 824             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 825             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 826             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 827             j_coord_offsetA  = DIM*jnrA;
 828             j_coord_offsetB  = DIM*jnrB;
 829             j_coord_offsetC  = DIM*jnrC;
 830             j_coord_offsetD  = DIM*jnrD;
 831             j_coord_offsetE  = DIM*jnrE;
 832             j_coord_offsetF  = DIM*jnrF;
 833             j_coord_offsetG  = DIM*jnrG;
 834             j_coord_offsetH  = DIM*jnrH;
 835
 836             /* load j atom coordinates */
 837             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 838                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 839                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 840                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 841                                                  &jx0,&jy0,&jz0);
 842
 843             /* Calculate displacement vector */
 844             dx00             = _mm256_sub_ps(ix0,jx0);
 845             dy00             = _mm256_sub_ps(iy0,jy0);
 846             dz00             = _mm256_sub_ps(iz0,jz0);
 847
 848             /* Calculate squared distance and things based on it */
 849             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 850
 851             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 852
 853             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 854
 855             /* Load parameters for j particles */
 856             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 857                                                                  charge+jnrC+0,charge+jnrD+0,
 858                                                                  charge+jnrE+0,charge+jnrF+0,
 859                                                                  charge+jnrG+0,charge+jnrH+0);
 860             vdwjidx0A        = 2*vdwtype[jnrA+0];
 861             vdwjidx0B        = 2*vdwtype[jnrB+0];
 862             vdwjidx0C        = 2*vdwtype[jnrC+0];
 863             vdwjidx0D        = 2*vdwtype[jnrD+0];
 864             vdwjidx0E        = 2*vdwtype[jnrE+0];
 865             vdwjidx0F        = 2*vdwtype[jnrF+0];
 866             vdwjidx0G        = 2*vdwtype[jnrG+0];
 867             vdwjidx0H        = 2*vdwtype[jnrH+0];
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r00              = _mm256_mul_ps(rsq00,rinv00);
 874             r00              = _mm256_andnot_ps(dummy_mask,r00);
 875
 876             /* Compute parameters for interactions between i and j atoms */
 877             qq00             = _mm256_mul_ps(iq0,jq0);
 878             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 879                                             vdwioffsetptr0+vdwjidx0B,
 880                                             vdwioffsetptr0+vdwjidx0C,
 881                                             vdwioffsetptr0+vdwjidx0D,
 882                                             vdwioffsetptr0+vdwjidx0E,
 883                                             vdwioffsetptr0+vdwjidx0F,
 884                                             vdwioffsetptr0+vdwjidx0G,
 885                                             vdwioffsetptr0+vdwjidx0H,
 886                                             &c6_00,&c12_00);
 887
 888             /* Calculate table index by multiplying r with table scale and truncate to integer */
 889             rt               = _mm256_mul_ps(r00,vftabscale);
 890             vfitab           = _mm256_cvttps_epi32(rt);
 891             vfeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 892             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 893             vfitab_lo        = _mm256_extractf128_si256(vfitab,0x0);
 894             vfitab_hi        = _mm256_extractf128_si256(vfitab,0x1);
 895             vfitab_lo        = _mm_slli_epi32(vfitab_lo,3);
 896             vfitab_hi        = _mm_slli_epi32(vfitab_hi,3);
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 900
 901             /* CUBIC SPLINE TABLE DISPERSION */
 902             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 903                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 904             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 905                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 906             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 907                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 908             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 909                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 910             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 911             Heps             = _mm256_mul_ps(vfeps,H);
 912             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 913             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 914             fvdw6            = _mm256_mul_ps(c6_00,FF);
 915
 916             /* CUBIC SPLINE TABLE REPULSION */
 917             vfitab_lo        = _mm_add_epi32(vfitab_lo,ifour);
 918             vfitab_hi        = _mm_add_epi32(vfitab_hi,ifour);
 919             Y                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
 920                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
 921             F                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
 922                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
 923             G                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
 924                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
 925             H                = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
 926                                                   _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
 927             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 928             Heps             = _mm256_mul_ps(vfeps,H);
 929             Fp               = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
 930             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 931             fvdw12           = _mm256_mul_ps(c12_00,FF);
 932             fvdw             = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
 933
 934             fscal            = _mm256_add_ps(felec,fvdw);
 935
 936             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 937
 938             /* Calculate temporary vectorial force */
 939             tx               = _mm256_mul_ps(fscal,dx00);
 940             ty               = _mm256_mul_ps(fscal,dy00);
 941             tz               = _mm256_mul_ps(fscal,dz00);
 942
 943             /* Update vectorial force */
 944             fix0             = _mm256_add_ps(fix0,tx);
 945             fiy0             = _mm256_add_ps(fiy0,ty);
 946             fiz0             = _mm256_add_ps(fiz0,tz);
 947
 948             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 949             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 950             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 951             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 952             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 953             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 954             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 955             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 956             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 957
 958             /* Inner loop uses 55 flops */
 959         }
 960
 961         /* End of innermost loop */
 962
 963         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 964                                                  f+i_coord_offset,fshift+i_shift_offset);
 965
 966         /* Increment number of inner iterations */
 967         inneriter                  += j_index_end - j_index_start;
 968
 969         /* Outer loop uses 7 flops */
 970     }
 971
 972     /* Increment number of outer iterations */
 973     outeriter        += nri;
 974
 975     /* Update outer/inner flops */
 976
 977     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);
 978 }