src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     real *           vdwgridioffsetptr0;
  86     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     int              nvdwtype;
  91     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  95     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  96     __m256d           c6grid_00;
  97     real             *vdwgridparam;
  98     __m256d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  99     __m256d           one_half  = _mm256_set1_pd(0.5);
 100     __m256d           minus_one = _mm256_set1_pd(-1.0);
 101     __m256d          dummy_mask,cutoff_mask;
 102     __m128           tmpmask0,tmpmask1;
 103     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 104     __m256d          one     = _mm256_set1_pd(1.0);
 105     __m256d          two     = _mm256_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120     vdwgridparam     = fr->ljpme_c6grid;
 121     sh_lj_ewald      = _mm256_set1_pd(fr->ic->sh_lj_ewald);
 122     ewclj            = _mm256_set1_pd(fr->ewaldcoeff_lj);
 123     ewclj2           = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
 124
 125     rcutoff_scalar   = fr->rvdw;
 126     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 127     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 128
 129     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 130     rvdw             = _mm256_set1_pd(fr->rvdw);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = jnrC = jnrD = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136     j_coord_offsetC = 0;
 137     j_coord_offsetD = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     for(iidx=0;iidx<4*DIM;iidx++)
 143     {
 144         scratch[iidx] = 0.0;
 145     }
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _mm256_setzero_pd();
 165         fiy0             = _mm256_setzero_pd();
 166         fiz0             = _mm256_setzero_pd();
 167
 168         /* Load parameters for i particles */
 169         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 170         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         vvdwsum          = _mm256_setzero_pd();
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 177         {
 178
 179             /* Get j neighbor index, and coordinate index */
 180             jnrA             = jjnr[jidx];
 181             jnrB             = jjnr[jidx+1];
 182             jnrC             = jjnr[jidx+2];
 183             jnrD             = jjnr[jidx+3];
 184             j_coord_offsetA  = DIM*jnrA;
 185             j_coord_offsetB  = DIM*jnrB;
 186             j_coord_offsetC  = DIM*jnrC;
 187             j_coord_offsetD  = DIM*jnrD;
 188
 189             /* load j atom coordinates */
 190             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 191                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 192                                                  &jx0,&jy0,&jz0);
 193
 194             /* Calculate displacement vector */
 195             dx00             = _mm256_sub_pd(ix0,jx0);
 196             dy00             = _mm256_sub_pd(iy0,jy0);
 197             dz00             = _mm256_sub_pd(iz0,jz0);
 198
 199             /* Calculate squared distance and things based on it */
 200             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 201
 202             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 203
 204             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 205
 206             /* Load parameters for j particles */
 207             vdwjidx0A        = 2*vdwtype[jnrA+0];
 208             vdwjidx0B        = 2*vdwtype[jnrB+0];
 209             vdwjidx0C        = 2*vdwtype[jnrC+0];
 210             vdwjidx0D        = 2*vdwtype[jnrD+0];
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 217             {
 218
 219             r00              = _mm256_mul_pd(rsq00,rinv00);
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 223                                             vdwioffsetptr0+vdwjidx0B,
 224                                             vdwioffsetptr0+vdwjidx0C,
 225                                             vdwioffsetptr0+vdwjidx0D,
 226                                             &c6_00,&c12_00);
 227
 228             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 229                                                                   vdwgridioffsetptr0+vdwjidx0B,
 230                                                                   vdwgridioffsetptr0+vdwjidx0C,
 231                                                                   vdwgridioffsetptr0+vdwjidx0D);
 232
 233             /* Analytical LJ-PME */
 234             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 235             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 236             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 237             exponent         = gmx_simd_exp_d(ewcljrsq);
 238             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 239             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 240             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 241             vvdw6            = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
 242             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 243             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 244                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 245             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 246             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
 247
 248             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 249
 250             /* Update potential sum for this i atom from the interaction with this j atom. */
 251             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 252             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 253
 254             fscal            = fvdw;
 255
 256             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 257
 258             /* Calculate temporary vectorial force */
 259             tx               = _mm256_mul_pd(fscal,dx00);
 260             ty               = _mm256_mul_pd(fscal,dy00);
 261             tz               = _mm256_mul_pd(fscal,dz00);
 262
 263             /* Update vectorial force */
 264             fix0             = _mm256_add_pd(fix0,tx);
 265             fiy0             = _mm256_add_pd(fiy0,ty);
 266             fiz0             = _mm256_add_pd(fiz0,tz);
 267
 268             fjptrA             = f+j_coord_offsetA;
 269             fjptrB             = f+j_coord_offsetB;
 270             fjptrC             = f+j_coord_offsetC;
 271             fjptrD             = f+j_coord_offsetD;
 272             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 273
 274             }
 275
 276             /* Inner loop uses 62 flops */
 277         }
 278
 279         if(jidx<j_index_end)
 280         {
 281
 282             /* Get j neighbor index, and coordinate index */
 283             jnrlistA         = jjnr[jidx];
 284             jnrlistB         = jjnr[jidx+1];
 285             jnrlistC         = jjnr[jidx+2];
 286             jnrlistD         = jjnr[jidx+3];
 287             /* Sign of each element will be negative for non-real atoms.
 288              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 289              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 290              */
 291             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 292
 293             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 294             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 295             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 296
 297             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 298             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 299             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 300             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 301             j_coord_offsetA  = DIM*jnrA;
 302             j_coord_offsetB  = DIM*jnrB;
 303             j_coord_offsetC  = DIM*jnrC;
 304             j_coord_offsetD  = DIM*jnrD;
 305
 306             /* load j atom coordinates */
 307             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 308                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 309                                                  &jx0,&jy0,&jz0);
 310
 311             /* Calculate displacement vector */
 312             dx00             = _mm256_sub_pd(ix0,jx0);
 313             dy00             = _mm256_sub_pd(iy0,jy0);
 314             dz00             = _mm256_sub_pd(iz0,jz0);
 315
 316             /* Calculate squared distance and things based on it */
 317             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 318
 319             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 320
 321             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 322
 323             /* Load parameters for j particles */
 324             vdwjidx0A        = 2*vdwtype[jnrA+0];
 325             vdwjidx0B        = 2*vdwtype[jnrB+0];
 326             vdwjidx0C        = 2*vdwtype[jnrC+0];
 327             vdwjidx0D        = 2*vdwtype[jnrD+0];
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 334             {
 335
 336             r00              = _mm256_mul_pd(rsq00,rinv00);
 337             r00              = _mm256_andnot_pd(dummy_mask,r00);
 338
 339             /* Compute parameters for interactions between i and j atoms */
 340             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 341                                             vdwioffsetptr0+vdwjidx0B,
 342                                             vdwioffsetptr0+vdwjidx0C,
 343                                             vdwioffsetptr0+vdwjidx0D,
 344                                             &c6_00,&c12_00);
 345
 346             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 347                                                                   vdwgridioffsetptr0+vdwjidx0B,
 348                                                                   vdwgridioffsetptr0+vdwjidx0C,
 349                                                                   vdwgridioffsetptr0+vdwjidx0D);
 350
 351             /* Analytical LJ-PME */
 352             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 353             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 354             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 355             exponent         = gmx_simd_exp_d(ewcljrsq);
 356             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 357             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 358             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 359             vvdw6            = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
 360             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 361             vvdw             = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 362                                           _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 363             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 364             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
 365
 366             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 370             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 371             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 372
 373             fscal            = fvdw;
 374
 375             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 376
 377             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = _mm256_mul_pd(fscal,dx00);
 381             ty               = _mm256_mul_pd(fscal,dy00);
 382             tz               = _mm256_mul_pd(fscal,dz00);
 383
 384             /* Update vectorial force */
 385             fix0             = _mm256_add_pd(fix0,tx);
 386             fiy0             = _mm256_add_pd(fiy0,ty);
 387             fiz0             = _mm256_add_pd(fiz0,tz);
 388
 389             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 390             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 391             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 392             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 393             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 394
 395             }
 396
 397             /* Inner loop uses 63 flops */
 398         }
 399
 400         /* End of innermost loop */
 401
 402         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 403                                                  f+i_coord_offset,fshift+i_shift_offset);
 404
 405         ggid                        = gid[iidx];
 406         /* Update potential energies */
 407         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 408
 409         /* Increment number of inner iterations */
 410         inneriter                  += j_index_end - j_index_start;
 411
 412         /* Outer loop uses 7 flops */
 413     }
 414
 415     /* Increment number of outer iterations */
 416     outeriter        += nri;
 417
 418     /* Update outer/inner flops */
 419
 420     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*63);
 421 }
 422 /*
 423  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_double
 424  * Electrostatics interaction: None
 425  * VdW interaction:            LJEwald
 426  * Geometry:                   Particle-Particle
 427  * Calculate force/pot:        Force
 428  */
 429 void
 430 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_avx_256_double
 431                     (t_nblist                    * gmx_restrict       nlist,
 432                      rvec                        * gmx_restrict          xx,
 433                      rvec                        * gmx_restrict          ff,
 434                      t_forcerec                  * gmx_restrict          fr,
 435                      t_mdatoms                   * gmx_restrict     mdatoms,
 436                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 437                      t_nrnb                      * gmx_restrict        nrnb)
 438 {
 439     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 440      * just 0 for non-waters.
 441      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 442      * jnr indices corresponding to data put in the four positions in the SIMD register.
 443      */
 444     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 445     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 446     int              jnrA,jnrB,jnrC,jnrD;
 447     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 448     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 449     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 450     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 451     real             rcutoff_scalar;
 452     real             *shiftvec,*fshift,*x,*f;
 453     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 454     real             scratch[4*DIM];
 455     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 456     real *           vdwioffsetptr0;
 457     real *           vdwgridioffsetptr0;
 458     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 459     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 460     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 461     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 462     int              nvdwtype;
 463     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 464     int              *vdwtype;
 465     real             *vdwparam;
 466     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 467     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 468     __m256d           c6grid_00;
 469     real             *vdwgridparam;
 470     __m256d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 471     __m256d           one_half  = _mm256_set1_pd(0.5);
 472     __m256d           minus_one = _mm256_set1_pd(-1.0);
 473     __m256d          dummy_mask,cutoff_mask;
 474     __m128           tmpmask0,tmpmask1;
 475     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 476     __m256d          one     = _mm256_set1_pd(1.0);
 477     __m256d          two     = _mm256_set1_pd(2.0);
 478     x                = xx[0];
 479     f                = ff[0];
 480
 481     nri              = nlist->nri;
 482     iinr             = nlist->iinr;
 483     jindex           = nlist->jindex;
 484     jjnr             = nlist->jjnr;
 485     shiftidx         = nlist->shift;
 486     gid              = nlist->gid;
 487     shiftvec         = fr->shift_vec[0];
 488     fshift           = fr->fshift[0];
 489     nvdwtype         = fr->ntype;
 490     vdwparam         = fr->nbfp;
 491     vdwtype          = mdatoms->typeA;
 492     vdwgridparam     = fr->ljpme_c6grid;
 493     sh_lj_ewald      = _mm256_set1_pd(fr->ic->sh_lj_ewald);
 494     ewclj            = _mm256_set1_pd(fr->ewaldcoeff_lj);
 495     ewclj2           = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
 496
 497     rcutoff_scalar   = fr->rvdw;
 498     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 499     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 500
 501     sh_vdw_invrcut6  = _mm256_set1_pd(fr->ic->sh_invrc6);
 502     rvdw             = _mm256_set1_pd(fr->rvdw);
 503
 504     /* Avoid stupid compiler warnings */
 505     jnrA = jnrB = jnrC = jnrD = 0;
 506     j_coord_offsetA = 0;
 507     j_coord_offsetB = 0;
 508     j_coord_offsetC = 0;
 509     j_coord_offsetD = 0;
 510
 511     outeriter        = 0;
 512     inneriter        = 0;
 513
 514     for(iidx=0;iidx<4*DIM;iidx++)
 515     {
 516         scratch[iidx] = 0.0;
 517     }
 518
 519     /* Start outer loop over neighborlists */
 520     for(iidx=0; iidx<nri; iidx++)
 521     {
 522         /* Load shift vector for this list */
 523         i_shift_offset   = DIM*shiftidx[iidx];
 524
 525         /* Load limits for loop over neighbors */
 526         j_index_start    = jindex[iidx];
 527         j_index_end      = jindex[iidx+1];
 528
 529         /* Get outer coordinate index */
 530         inr              = iinr[iidx];
 531         i_coord_offset   = DIM*inr;
 532
 533         /* Load i particle coords and add shift vector */
 534         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 535
 536         fix0             = _mm256_setzero_pd();
 537         fiy0             = _mm256_setzero_pd();
 538         fiz0             = _mm256_setzero_pd();
 539
 540         /* Load parameters for i particles */
 541         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 542         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 543
 544         /* Start inner kernel loop */
 545         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 546         {
 547
 548             /* Get j neighbor index, and coordinate index */
 549             jnrA             = jjnr[jidx];
 550             jnrB             = jjnr[jidx+1];
 551             jnrC             = jjnr[jidx+2];
 552             jnrD             = jjnr[jidx+3];
 553             j_coord_offsetA  = DIM*jnrA;
 554             j_coord_offsetB  = DIM*jnrB;
 555             j_coord_offsetC  = DIM*jnrC;
 556             j_coord_offsetD  = DIM*jnrD;
 557
 558             /* load j atom coordinates */
 559             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 560                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 561                                                  &jx0,&jy0,&jz0);
 562
 563             /* Calculate displacement vector */
 564             dx00             = _mm256_sub_pd(ix0,jx0);
 565             dy00             = _mm256_sub_pd(iy0,jy0);
 566             dz00             = _mm256_sub_pd(iz0,jz0);
 567
 568             /* Calculate squared distance and things based on it */
 569             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 570
 571             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 572
 573             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 574
 575             /* Load parameters for j particles */
 576             vdwjidx0A        = 2*vdwtype[jnrA+0];
 577             vdwjidx0B        = 2*vdwtype[jnrB+0];
 578             vdwjidx0C        = 2*vdwtype[jnrC+0];
 579             vdwjidx0D        = 2*vdwtype[jnrD+0];
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 586             {
 587
 588             r00              = _mm256_mul_pd(rsq00,rinv00);
 589
 590             /* Compute parameters for interactions between i and j atoms */
 591             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 592                                             vdwioffsetptr0+vdwjidx0B,
 593                                             vdwioffsetptr0+vdwjidx0C,
 594                                             vdwioffsetptr0+vdwjidx0D,
 595                                             &c6_00,&c12_00);
 596
 597             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 598                                                                   vdwgridioffsetptr0+vdwjidx0B,
 599                                                                   vdwgridioffsetptr0+vdwjidx0C,
 600                                                                   vdwgridioffsetptr0+vdwjidx0D);
 601
 602             /* Analytical LJ-PME */
 603             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 604             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 605             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 606             exponent         = gmx_simd_exp_d(ewcljrsq);
 607             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 608             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 609             /* f6A = 6 * C6grid * (1 - poly) */
 610             f6A              = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
 611             /* f6B = C6grid * exponent * beta^6 */
 612             f6B              = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
 613             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 614             fvdw              = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 615
 616             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 617
 618             fscal            = fvdw;
 619
 620             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = _mm256_mul_pd(fscal,dx00);
 624             ty               = _mm256_mul_pd(fscal,dy00);
 625             tz               = _mm256_mul_pd(fscal,dz00);
 626
 627             /* Update vectorial force */
 628             fix0             = _mm256_add_pd(fix0,tx);
 629             fiy0             = _mm256_add_pd(fiy0,ty);
 630             fiz0             = _mm256_add_pd(fiz0,tz);
 631
 632             fjptrA             = f+j_coord_offsetA;
 633             fjptrB             = f+j_coord_offsetB;
 634             fjptrC             = f+j_coord_offsetC;
 635             fjptrD             = f+j_coord_offsetD;
 636             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 637
 638             }
 639
 640             /* Inner loop uses 49 flops */
 641         }
 642
 643         if(jidx<j_index_end)
 644         {
 645
 646             /* Get j neighbor index, and coordinate index */
 647             jnrlistA         = jjnr[jidx];
 648             jnrlistB         = jjnr[jidx+1];
 649             jnrlistC         = jjnr[jidx+2];
 650             jnrlistD         = jjnr[jidx+3];
 651             /* Sign of each element will be negative for non-real atoms.
 652              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 653              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 654              */
 655             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 656
 657             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 658             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 659             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 660
 661             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 662             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 663             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 664             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 665             j_coord_offsetA  = DIM*jnrA;
 666             j_coord_offsetB  = DIM*jnrB;
 667             j_coord_offsetC  = DIM*jnrC;
 668             j_coord_offsetD  = DIM*jnrD;
 669
 670             /* load j atom coordinates */
 671             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 672                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 673                                                  &jx0,&jy0,&jz0);
 674
 675             /* Calculate displacement vector */
 676             dx00             = _mm256_sub_pd(ix0,jx0);
 677             dy00             = _mm256_sub_pd(iy0,jy0);
 678             dz00             = _mm256_sub_pd(iz0,jz0);
 679
 680             /* Calculate squared distance and things based on it */
 681             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 682
 683             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 684
 685             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 686
 687             /* Load parameters for j particles */
 688             vdwjidx0A        = 2*vdwtype[jnrA+0];
 689             vdwjidx0B        = 2*vdwtype[jnrB+0];
 690             vdwjidx0C        = 2*vdwtype[jnrC+0];
 691             vdwjidx0D        = 2*vdwtype[jnrD+0];
 692
 693             /**************************
 694              * CALCULATE INTERACTIONS *
 695              **************************/
 696
 697             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 698             {
 699
 700             r00              = _mm256_mul_pd(rsq00,rinv00);
 701             r00              = _mm256_andnot_pd(dummy_mask,r00);
 702
 703             /* Compute parameters for interactions between i and j atoms */
 704             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 705                                             vdwioffsetptr0+vdwjidx0B,
 706                                             vdwioffsetptr0+vdwjidx0C,
 707                                             vdwioffsetptr0+vdwjidx0D,
 708                                             &c6_00,&c12_00);
 709
 710             c6grid_00       = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
 711                                                                   vdwgridioffsetptr0+vdwjidx0B,
 712                                                                   vdwgridioffsetptr0+vdwjidx0C,
 713                                                                   vdwgridioffsetptr0+vdwjidx0D);
 714
 715             /* Analytical LJ-PME */
 716             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 717             ewcljrsq         = _mm256_mul_pd(ewclj2,rsq00);
 718             ewclj6           = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
 719             exponent         = gmx_simd_exp_d(ewcljrsq);
 720             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 721             poly             = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 722             /* f6A = 6 * C6grid * (1 - poly) */
 723             f6A              = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
 724             /* f6B = C6grid * exponent * beta^6 */
 725             f6B              = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
 726             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 727             fvdw              = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 728
 729             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 730
 731             fscal            = fvdw;
 732
 733             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 734
 735             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 736
 737             /* Calculate temporary vectorial force */
 738             tx               = _mm256_mul_pd(fscal,dx00);
 739             ty               = _mm256_mul_pd(fscal,dy00);
 740             tz               = _mm256_mul_pd(fscal,dz00);
 741
 742             /* Update vectorial force */
 743             fix0             = _mm256_add_pd(fix0,tx);
 744             fiy0             = _mm256_add_pd(fiy0,ty);
 745             fiz0             = _mm256_add_pd(fiz0,tz);
 746
 747             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 748             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 749             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 750             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 751             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 752
 753             }
 754
 755             /* Inner loop uses 50 flops */
 756         }
 757
 758         /* End of innermost loop */
 759
 760         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 761                                                  f+i_coord_offset,fshift+i_shift_offset);
 762
 763         /* Increment number of inner iterations */
 764         inneriter                  += j_index_end - j_index_start;
 765
 766         /* Outer loop uses 6 flops */
 767     }
 768
 769     /* Increment number of outer iterations */
 770     outeriter        += nri;
 771
 772     /* Update outer/inner flops */
 773
 774     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*50);
 775 }