src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecNone_VdwLJ_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double 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_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_double
  54  * Electrostatics interaction: None
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_double
  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 refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     int              nvdwtype;
  92     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  96     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  97     __m256d          dummy_mask,cutoff_mask;
  98     __m128           tmpmask0,tmpmask1;
  99     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 100     __m256d          one     = _mm256_set1_pd(1.0);
 101     __m256d          two     = _mm256_set1_pd(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = jnrC = jnrD = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121     j_coord_offsetC = 0;
 122     j_coord_offsetD = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     for(iidx=0;iidx<4*DIM;iidx++)
 128     {
 129         scratch[iidx] = 0.0;
 130     }
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 148
 149         fix0             = _mm256_setzero_pd();
 150         fiy0             = _mm256_setzero_pd();
 151         fiz0             = _mm256_setzero_pd();
 152
 153         /* Load parameters for i particles */
 154         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 155
 156         /* Reset potential sums */
 157         vvdwsum          = _mm256_setzero_pd();
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 161         {
 162
 163             /* Get j neighbor index, and coordinate index */
 164             jnrA             = jjnr[jidx];
 165             jnrB             = jjnr[jidx+1];
 166             jnrC             = jjnr[jidx+2];
 167             jnrD             = jjnr[jidx+3];
 168             j_coord_offsetA  = DIM*jnrA;
 169             j_coord_offsetB  = DIM*jnrB;
 170             j_coord_offsetC  = DIM*jnrC;
 171             j_coord_offsetD  = DIM*jnrD;
 172
 173             /* load j atom coordinates */
 174             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 175                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 176                                                  &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _mm256_sub_pd(ix0,jx0);
 180             dy00             = _mm256_sub_pd(iy0,jy0);
 181             dz00             = _mm256_sub_pd(iz0,jz0);
 182
 183             /* Calculate squared distance and things based on it */
 184             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 185
 186             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 187
 188             /* Load parameters for j particles */
 189             vdwjidx0A        = 2*vdwtype[jnrA+0];
 190             vdwjidx0B        = 2*vdwtype[jnrB+0];
 191             vdwjidx0C        = 2*vdwtype[jnrC+0];
 192             vdwjidx0D        = 2*vdwtype[jnrD+0];
 193
 194             /**************************
 195              * CALCULATE INTERACTIONS *
 196              **************************/
 197
 198             /* Compute parameters for interactions between i and j atoms */
 199             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 200                                             vdwioffsetptr0+vdwjidx0B,
 201                                             vdwioffsetptr0+vdwjidx0C,
 202                                             vdwioffsetptr0+vdwjidx0D,
 203                                             &c6_00,&c12_00);
 204
 205             /* LENNARD-JONES DISPERSION/REPULSION */
 206
 207             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 208             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 209             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 210             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 211             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 212
 213             /* Update potential sum for this i atom from the interaction with this j atom. */
 214             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 215
 216             fscal            = fvdw;
 217
 218             /* Calculate temporary vectorial force */
 219             tx               = _mm256_mul_pd(fscal,dx00);
 220             ty               = _mm256_mul_pd(fscal,dy00);
 221             tz               = _mm256_mul_pd(fscal,dz00);
 222
 223             /* Update vectorial force */
 224             fix0             = _mm256_add_pd(fix0,tx);
 225             fiy0             = _mm256_add_pd(fiy0,ty);
 226             fiz0             = _mm256_add_pd(fiz0,tz);
 227
 228             fjptrA             = f+j_coord_offsetA;
 229             fjptrB             = f+j_coord_offsetB;
 230             fjptrC             = f+j_coord_offsetC;
 231             fjptrD             = f+j_coord_offsetD;
 232             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 233
 234             /* Inner loop uses 32 flops */
 235         }
 236
 237         if(jidx<j_index_end)
 238         {
 239
 240             /* Get j neighbor index, and coordinate index */
 241             jnrlistA         = jjnr[jidx];
 242             jnrlistB         = jjnr[jidx+1];
 243             jnrlistC         = jjnr[jidx+2];
 244             jnrlistD         = jjnr[jidx+3];
 245             /* Sign of each element will be negative for non-real atoms.
 246              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 247              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 248              */
 249             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 250
 251             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 252             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 253             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 254
 255             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 256             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 257             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 258             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 259             j_coord_offsetA  = DIM*jnrA;
 260             j_coord_offsetB  = DIM*jnrB;
 261             j_coord_offsetC  = DIM*jnrC;
 262             j_coord_offsetD  = DIM*jnrD;
 263
 264             /* load j atom coordinates */
 265             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 266                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 267                                                  &jx0,&jy0,&jz0);
 268
 269             /* Calculate displacement vector */
 270             dx00             = _mm256_sub_pd(ix0,jx0);
 271             dy00             = _mm256_sub_pd(iy0,jy0);
 272             dz00             = _mm256_sub_pd(iz0,jz0);
 273
 274             /* Calculate squared distance and things based on it */
 275             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 276
 277             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 278
 279             /* Load parameters for j particles */
 280             vdwjidx0A        = 2*vdwtype[jnrA+0];
 281             vdwjidx0B        = 2*vdwtype[jnrB+0];
 282             vdwjidx0C        = 2*vdwtype[jnrC+0];
 283             vdwjidx0D        = 2*vdwtype[jnrD+0];
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 291                                             vdwioffsetptr0+vdwjidx0B,
 292                                             vdwioffsetptr0+vdwjidx0C,
 293                                             vdwioffsetptr0+vdwjidx0D,
 294                                             &c6_00,&c12_00);
 295
 296             /* LENNARD-JONES DISPERSION/REPULSION */
 297
 298             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 299             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 300             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 301             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 302             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 303
 304             /* Update potential sum for this i atom from the interaction with this j atom. */
 305             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 306             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 307
 308             fscal            = fvdw;
 309
 310             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = _mm256_mul_pd(fscal,dx00);
 314             ty               = _mm256_mul_pd(fscal,dy00);
 315             tz               = _mm256_mul_pd(fscal,dz00);
 316
 317             /* Update vectorial force */
 318             fix0             = _mm256_add_pd(fix0,tx);
 319             fiy0             = _mm256_add_pd(fiy0,ty);
 320             fiz0             = _mm256_add_pd(fiz0,tz);
 321
 322             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 323             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 324             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 325             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 326             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 327
 328             /* Inner loop uses 32 flops */
 329         }
 330
 331         /* End of innermost loop */
 332
 333         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 334                                                  f+i_coord_offset,fshift+i_shift_offset);
 335
 336         ggid                        = gid[iidx];
 337         /* Update potential energies */
 338         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 339
 340         /* Increment number of inner iterations */
 341         inneriter                  += j_index_end - j_index_start;
 342
 343         /* Outer loop uses 7 flops */
 344     }
 345
 346     /* Increment number of outer iterations */
 347     outeriter        += nri;
 348
 349     /* Update outer/inner flops */
 350
 351     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*32);
 352 }
 353 /*
 354  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double
 355  * Electrostatics interaction: None
 356  * VdW interaction:            LennardJones
 357  * Geometry:                   Particle-Particle
 358  * Calculate force/pot:        Force
 359  */
 360 void
 361 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double
 362                     (t_nblist                    * gmx_restrict       nlist,
 363                      rvec                        * gmx_restrict          xx,
 364                      rvec                        * gmx_restrict          ff,
 365                      t_forcerec                  * gmx_restrict          fr,
 366                      t_mdatoms                   * gmx_restrict     mdatoms,
 367                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 368                      t_nrnb                      * gmx_restrict        nrnb)
 369 {
 370     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 371      * just 0 for non-waters.
 372      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 373      * jnr indices corresponding to data put in the four positions in the SIMD register.
 374      */
 375     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 376     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 377     int              jnrA,jnrB,jnrC,jnrD;
 378     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 379     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 380     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 381     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 382     real             rcutoff_scalar;
 383     real             *shiftvec,*fshift,*x,*f;
 384     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 385     real             scratch[4*DIM];
 386     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 387     real *           vdwioffsetptr0;
 388     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 389     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 390     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 391     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 392     int              nvdwtype;
 393     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 394     int              *vdwtype;
 395     real             *vdwparam;
 396     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 397     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 398     __m256d          dummy_mask,cutoff_mask;
 399     __m128           tmpmask0,tmpmask1;
 400     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 401     __m256d          one     = _mm256_set1_pd(1.0);
 402     __m256d          two     = _mm256_set1_pd(2.0);
 403     x                = xx[0];
 404     f                = ff[0];
 405
 406     nri              = nlist->nri;
 407     iinr             = nlist->iinr;
 408     jindex           = nlist->jindex;
 409     jjnr             = nlist->jjnr;
 410     shiftidx         = nlist->shift;
 411     gid              = nlist->gid;
 412     shiftvec         = fr->shift_vec[0];
 413     fshift           = fr->fshift[0];
 414     nvdwtype         = fr->ntype;
 415     vdwparam         = fr->nbfp;
 416     vdwtype          = mdatoms->typeA;
 417
 418     /* Avoid stupid compiler warnings */
 419     jnrA = jnrB = jnrC = jnrD = 0;
 420     j_coord_offsetA = 0;
 421     j_coord_offsetB = 0;
 422     j_coord_offsetC = 0;
 423     j_coord_offsetD = 0;
 424
 425     outeriter        = 0;
 426     inneriter        = 0;
 427
 428     for(iidx=0;iidx<4*DIM;iidx++)
 429     {
 430         scratch[iidx] = 0.0;
 431     }
 432
 433     /* Start outer loop over neighborlists */
 434     for(iidx=0; iidx<nri; iidx++)
 435     {
 436         /* Load shift vector for this list */
 437         i_shift_offset   = DIM*shiftidx[iidx];
 438
 439         /* Load limits for loop over neighbors */
 440         j_index_start    = jindex[iidx];
 441         j_index_end      = jindex[iidx+1];
 442
 443         /* Get outer coordinate index */
 444         inr              = iinr[iidx];
 445         i_coord_offset   = DIM*inr;
 446
 447         /* Load i particle coords and add shift vector */
 448         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 449
 450         fix0             = _mm256_setzero_pd();
 451         fiy0             = _mm256_setzero_pd();
 452         fiz0             = _mm256_setzero_pd();
 453
 454         /* Load parameters for i particles */
 455         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 456
 457         /* Start inner kernel loop */
 458         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 459         {
 460
 461             /* Get j neighbor index, and coordinate index */
 462             jnrA             = jjnr[jidx];
 463             jnrB             = jjnr[jidx+1];
 464             jnrC             = jjnr[jidx+2];
 465             jnrD             = jjnr[jidx+3];
 466             j_coord_offsetA  = DIM*jnrA;
 467             j_coord_offsetB  = DIM*jnrB;
 468             j_coord_offsetC  = DIM*jnrC;
 469             j_coord_offsetD  = DIM*jnrD;
 470
 471             /* load j atom coordinates */
 472             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 473                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 474                                                  &jx0,&jy0,&jz0);
 475
 476             /* Calculate displacement vector */
 477             dx00             = _mm256_sub_pd(ix0,jx0);
 478             dy00             = _mm256_sub_pd(iy0,jy0);
 479             dz00             = _mm256_sub_pd(iz0,jz0);
 480
 481             /* Calculate squared distance and things based on it */
 482             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 483
 484             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 485
 486             /* Load parameters for j particles */
 487             vdwjidx0A        = 2*vdwtype[jnrA+0];
 488             vdwjidx0B        = 2*vdwtype[jnrB+0];
 489             vdwjidx0C        = 2*vdwtype[jnrC+0];
 490             vdwjidx0D        = 2*vdwtype[jnrD+0];
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             /* Compute parameters for interactions between i and j atoms */
 497             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 498                                             vdwioffsetptr0+vdwjidx0B,
 499                                             vdwioffsetptr0+vdwjidx0C,
 500                                             vdwioffsetptr0+vdwjidx0D,
 501                                             &c6_00,&c12_00);
 502
 503             /* LENNARD-JONES DISPERSION/REPULSION */
 504
 505             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 506             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 507
 508             fscal            = fvdw;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm256_mul_pd(fscal,dx00);
 512             ty               = _mm256_mul_pd(fscal,dy00);
 513             tz               = _mm256_mul_pd(fscal,dz00);
 514
 515             /* Update vectorial force */
 516             fix0             = _mm256_add_pd(fix0,tx);
 517             fiy0             = _mm256_add_pd(fiy0,ty);
 518             fiz0             = _mm256_add_pd(fiz0,tz);
 519
 520             fjptrA             = f+j_coord_offsetA;
 521             fjptrB             = f+j_coord_offsetB;
 522             fjptrC             = f+j_coord_offsetC;
 523             fjptrD             = f+j_coord_offsetD;
 524             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 525
 526             /* Inner loop uses 27 flops */
 527         }
 528
 529         if(jidx<j_index_end)
 530         {
 531
 532             /* Get j neighbor index, and coordinate index */
 533             jnrlistA         = jjnr[jidx];
 534             jnrlistB         = jjnr[jidx+1];
 535             jnrlistC         = jjnr[jidx+2];
 536             jnrlistD         = jjnr[jidx+3];
 537             /* Sign of each element will be negative for non-real atoms.
 538              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 539              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 540              */
 541             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 542
 543             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 544             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 545             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 546
 547             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 548             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 549             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 550             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 551             j_coord_offsetA  = DIM*jnrA;
 552             j_coord_offsetB  = DIM*jnrB;
 553             j_coord_offsetC  = DIM*jnrC;
 554             j_coord_offsetD  = DIM*jnrD;
 555
 556             /* load j atom coordinates */
 557             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 558                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 559                                                  &jx0,&jy0,&jz0);
 560
 561             /* Calculate displacement vector */
 562             dx00             = _mm256_sub_pd(ix0,jx0);
 563             dy00             = _mm256_sub_pd(iy0,jy0);
 564             dz00             = _mm256_sub_pd(iz0,jz0);
 565
 566             /* Calculate squared distance and things based on it */
 567             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 568
 569             rinvsq00         = gmx_mm256_inv_pd(rsq00);
 570
 571             /* Load parameters for j particles */
 572             vdwjidx0A        = 2*vdwtype[jnrA+0];
 573             vdwjidx0B        = 2*vdwtype[jnrB+0];
 574             vdwjidx0C        = 2*vdwtype[jnrC+0];
 575             vdwjidx0D        = 2*vdwtype[jnrD+0];
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             /* Compute parameters for interactions between i and j atoms */
 582             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 583                                             vdwioffsetptr0+vdwjidx0B,
 584                                             vdwioffsetptr0+vdwjidx0C,
 585                                             vdwioffsetptr0+vdwjidx0D,
 586                                             &c6_00,&c12_00);
 587
 588             /* LENNARD-JONES DISPERSION/REPULSION */
 589
 590             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 591             fvdw             = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
 592
 593             fscal            = fvdw;
 594
 595             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = _mm256_mul_pd(fscal,dx00);
 599             ty               = _mm256_mul_pd(fscal,dy00);
 600             tz               = _mm256_mul_pd(fscal,dz00);
 601
 602             /* Update vectorial force */
 603             fix0             = _mm256_add_pd(fix0,tx);
 604             fiy0             = _mm256_add_pd(fiy0,ty);
 605             fiz0             = _mm256_add_pd(fiz0,tz);
 606
 607             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 608             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 609             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 610             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 611             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 612
 613             /* Inner loop uses 27 flops */
 614         }
 615
 616         /* End of innermost loop */
 617
 618         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 619                                                  f+i_coord_offset,fshift+i_shift_offset);
 620
 621         /* Increment number of inner iterations */
 622         inneriter                  += j_index_end - j_index_start;
 623
 624         /* Outer loop uses 6 flops */
 625     }
 626
 627     /* Increment number of outer iterations */
 628     outeriter        += nri;
 629
 630     /* Update outer/inner flops */
 631
 632     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*27);
 633 }