src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecNone_VdwLJSw_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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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "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_VdwLJSw_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_VdwLJSw_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          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  98     real             rswitch_scalar,d_scalar;
  99     __m256d          dummy_mask,cutoff_mask;
 100     __m128           tmpmask0,tmpmask1;
 101     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 102     __m256d          one     = _mm256_set1_pd(1.0);
 103     __m256d          two     = _mm256_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     rcutoff_scalar   = fr->rvdw;
 120     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 121     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 122
 123     rswitch_scalar   = fr->rvdw_switch;
 124     rswitch          = _mm256_set1_pd(rswitch_scalar);
 125     /* Setup switch parameters */
 126     d_scalar         = rcutoff_scalar-rswitch_scalar;
 127     d                = _mm256_set1_pd(d_scalar);
 128     swV3             = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 129     swV4             = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 130     swV5             = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 131     swF2             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 132     swF3             = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 133     swF4             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = jnrC = jnrD = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139     j_coord_offsetC = 0;
 140     j_coord_offsetD = 0;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     for(iidx=0;iidx<4*DIM;iidx++)
 146     {
 147         scratch[iidx] = 0.0;
 148     }
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 166
 167         fix0             = _mm256_setzero_pd();
 168         fiy0             = _mm256_setzero_pd();
 169         fiz0             = _mm256_setzero_pd();
 170
 171         /* Load parameters for i particles */
 172         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 173
 174         /* Reset potential sums */
 175         vvdwsum          = _mm256_setzero_pd();
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 179         {
 180
 181             /* Get j neighbor index, and coordinate index */
 182             jnrA             = jjnr[jidx];
 183             jnrB             = jjnr[jidx+1];
 184             jnrC             = jjnr[jidx+2];
 185             jnrD             = jjnr[jidx+3];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188             j_coord_offsetC  = DIM*jnrC;
 189             j_coord_offsetD  = DIM*jnrD;
 190
 191             /* load j atom coordinates */
 192             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 194                                                  &jx0,&jy0,&jz0);
 195
 196             /* Calculate displacement vector */
 197             dx00             = _mm256_sub_pd(ix0,jx0);
 198             dy00             = _mm256_sub_pd(iy0,jy0);
 199             dz00             = _mm256_sub_pd(iz0,jz0);
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 203
 204             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 205
 206             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 207
 208             /* Load parameters for j particles */
 209             vdwjidx0A        = 2*vdwtype[jnrA+0];
 210             vdwjidx0B        = 2*vdwtype[jnrB+0];
 211             vdwjidx0C        = 2*vdwtype[jnrC+0];
 212             vdwjidx0D        = 2*vdwtype[jnrD+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 219             {
 220
 221             r00              = _mm256_mul_pd(rsq00,rinv00);
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 225                                             vdwioffsetptr0+vdwjidx0B,
 226                                             vdwioffsetptr0+vdwjidx0C,
 227                                             vdwioffsetptr0+vdwjidx0D,
 228                                             &c6_00,&c12_00);
 229
 230             /* LENNARD-JONES DISPERSION/REPULSION */
 231
 232             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 233             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 234             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 235             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 236             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 237
 238             d                = _mm256_sub_pd(r00,rswitch);
 239             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 240             d2               = _mm256_mul_pd(d,d);
 241             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 242
 243             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 244
 245             /* Evaluate switch function */
 246             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 247             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 248             vvdw             = _mm256_mul_pd(vvdw,sw);
 249             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 250
 251             /* Update potential sum for this i atom from the interaction with this j atom. */
 252             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 253             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 254
 255             fscal            = fvdw;
 256
 257             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = _mm256_mul_pd(fscal,dx00);
 261             ty               = _mm256_mul_pd(fscal,dy00);
 262             tz               = _mm256_mul_pd(fscal,dz00);
 263
 264             /* Update vectorial force */
 265             fix0             = _mm256_add_pd(fix0,tx);
 266             fiy0             = _mm256_add_pd(fiy0,ty);
 267             fiz0             = _mm256_add_pd(fiz0,tz);
 268
 269             fjptrA             = f+j_coord_offsetA;
 270             fjptrB             = f+j_coord_offsetB;
 271             fjptrC             = f+j_coord_offsetC;
 272             fjptrD             = f+j_coord_offsetD;
 273             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 274
 275             }
 276
 277             /* Inner loop uses 59 flops */
 278         }
 279
 280         if(jidx<j_index_end)
 281         {
 282
 283             /* Get j neighbor index, and coordinate index */
 284             jnrlistA         = jjnr[jidx];
 285             jnrlistB         = jjnr[jidx+1];
 286             jnrlistC         = jjnr[jidx+2];
 287             jnrlistD         = jjnr[jidx+3];
 288             /* Sign of each element will be negative for non-real atoms.
 289              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 290              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 291              */
 292             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 293
 294             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 295             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 296             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 297
 298             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 299             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 300             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 301             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 302             j_coord_offsetA  = DIM*jnrA;
 303             j_coord_offsetB  = DIM*jnrB;
 304             j_coord_offsetC  = DIM*jnrC;
 305             j_coord_offsetD  = DIM*jnrD;
 306
 307             /* load j atom coordinates */
 308             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 309                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 310                                                  &jx0,&jy0,&jz0);
 311
 312             /* Calculate displacement vector */
 313             dx00             = _mm256_sub_pd(ix0,jx0);
 314             dy00             = _mm256_sub_pd(iy0,jy0);
 315             dz00             = _mm256_sub_pd(iz0,jz0);
 316
 317             /* Calculate squared distance and things based on it */
 318             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 319
 320             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 321
 322             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 323
 324             /* Load parameters for j particles */
 325             vdwjidx0A        = 2*vdwtype[jnrA+0];
 326             vdwjidx0B        = 2*vdwtype[jnrB+0];
 327             vdwjidx0C        = 2*vdwtype[jnrC+0];
 328             vdwjidx0D        = 2*vdwtype[jnrD+0];
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 335             {
 336
 337             r00              = _mm256_mul_pd(rsq00,rinv00);
 338             r00              = _mm256_andnot_pd(dummy_mask,r00);
 339
 340             /* Compute parameters for interactions between i and j atoms */
 341             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 342                                             vdwioffsetptr0+vdwjidx0B,
 343                                             vdwioffsetptr0+vdwjidx0C,
 344                                             vdwioffsetptr0+vdwjidx0D,
 345                                             &c6_00,&c12_00);
 346
 347             /* LENNARD-JONES DISPERSION/REPULSION */
 348
 349             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 350             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 351             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 352             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 353             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 354
 355             d                = _mm256_sub_pd(r00,rswitch);
 356             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 357             d2               = _mm256_mul_pd(d,d);
 358             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 359
 360             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 361
 362             /* Evaluate switch function */
 363             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 364             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 365             vvdw             = _mm256_mul_pd(vvdw,sw);
 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 60 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*60);
 421 }
 422 /*
 423  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_avx_256_double
 424  * Electrostatics interaction: None
 425  * VdW interaction:            LennardJones
 426  * Geometry:                   Particle-Particle
 427  * Calculate force/pot:        Force
 428  */
 429 void
 430 nb_kernel_ElecNone_VdwLJSw_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     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 458     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 459     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 460     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 461     int              nvdwtype;
 462     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 463     int              *vdwtype;
 464     real             *vdwparam;
 465     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 466     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 467     __m256d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 468     real             rswitch_scalar,d_scalar;
 469     __m256d          dummy_mask,cutoff_mask;
 470     __m128           tmpmask0,tmpmask1;
 471     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 472     __m256d          one     = _mm256_set1_pd(1.0);
 473     __m256d          two     = _mm256_set1_pd(2.0);
 474     x                = xx[0];
 475     f                = ff[0];
 476
 477     nri              = nlist->nri;
 478     iinr             = nlist->iinr;
 479     jindex           = nlist->jindex;
 480     jjnr             = nlist->jjnr;
 481     shiftidx         = nlist->shift;
 482     gid              = nlist->gid;
 483     shiftvec         = fr->shift_vec[0];
 484     fshift           = fr->fshift[0];
 485     nvdwtype         = fr->ntype;
 486     vdwparam         = fr->nbfp;
 487     vdwtype          = mdatoms->typeA;
 488
 489     rcutoff_scalar   = fr->rvdw;
 490     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 491     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 492
 493     rswitch_scalar   = fr->rvdw_switch;
 494     rswitch          = _mm256_set1_pd(rswitch_scalar);
 495     /* Setup switch parameters */
 496     d_scalar         = rcutoff_scalar-rswitch_scalar;
 497     d                = _mm256_set1_pd(d_scalar);
 498     swV3             = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 499     swV4             = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 500     swV5             = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 501     swF2             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 502     swF3             = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 503     swF4             = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 504
 505     /* Avoid stupid compiler warnings */
 506     jnrA = jnrB = jnrC = jnrD = 0;
 507     j_coord_offsetA = 0;
 508     j_coord_offsetB = 0;
 509     j_coord_offsetC = 0;
 510     j_coord_offsetD = 0;
 511
 512     outeriter        = 0;
 513     inneriter        = 0;
 514
 515     for(iidx=0;iidx<4*DIM;iidx++)
 516     {
 517         scratch[iidx] = 0.0;
 518     }
 519
 520     /* Start outer loop over neighborlists */
 521     for(iidx=0; iidx<nri; iidx++)
 522     {
 523         /* Load shift vector for this list */
 524         i_shift_offset   = DIM*shiftidx[iidx];
 525
 526         /* Load limits for loop over neighbors */
 527         j_index_start    = jindex[iidx];
 528         j_index_end      = jindex[iidx+1];
 529
 530         /* Get outer coordinate index */
 531         inr              = iinr[iidx];
 532         i_coord_offset   = DIM*inr;
 533
 534         /* Load i particle coords and add shift vector */
 535         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 536
 537         fix0             = _mm256_setzero_pd();
 538         fiy0             = _mm256_setzero_pd();
 539         fiz0             = _mm256_setzero_pd();
 540
 541         /* Load parameters for i particles */
 542         vdwioffsetptr0   = vdwparam+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             /* LENNARD-JONES DISPERSION/REPULSION */
 598
 599             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 600             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 601             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 602             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 603             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 604
 605             d                = _mm256_sub_pd(r00,rswitch);
 606             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 607             d2               = _mm256_mul_pd(d,d);
 608             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 609
 610             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 611
 612             /* Evaluate switch function */
 613             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 614             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 615             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 616
 617             fscal            = fvdw;
 618
 619             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 620
 621             /* Calculate temporary vectorial force */
 622             tx               = _mm256_mul_pd(fscal,dx00);
 623             ty               = _mm256_mul_pd(fscal,dy00);
 624             tz               = _mm256_mul_pd(fscal,dz00);
 625
 626             /* Update vectorial force */
 627             fix0             = _mm256_add_pd(fix0,tx);
 628             fiy0             = _mm256_add_pd(fiy0,ty);
 629             fiz0             = _mm256_add_pd(fiz0,tz);
 630
 631             fjptrA             = f+j_coord_offsetA;
 632             fjptrB             = f+j_coord_offsetB;
 633             fjptrC             = f+j_coord_offsetC;
 634             fjptrD             = f+j_coord_offsetD;
 635             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 636
 637             }
 638
 639             /* Inner loop uses 56 flops */
 640         }
 641
 642         if(jidx<j_index_end)
 643         {
 644
 645             /* Get j neighbor index, and coordinate index */
 646             jnrlistA         = jjnr[jidx];
 647             jnrlistB         = jjnr[jidx+1];
 648             jnrlistC         = jjnr[jidx+2];
 649             jnrlistD         = jjnr[jidx+3];
 650             /* Sign of each element will be negative for non-real atoms.
 651              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 652              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 653              */
 654             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 655
 656             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 657             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 658             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 659
 660             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 661             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 662             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 663             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 664             j_coord_offsetA  = DIM*jnrA;
 665             j_coord_offsetB  = DIM*jnrB;
 666             j_coord_offsetC  = DIM*jnrC;
 667             j_coord_offsetD  = DIM*jnrD;
 668
 669             /* load j atom coordinates */
 670             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 671                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 672                                                  &jx0,&jy0,&jz0);
 673
 674             /* Calculate displacement vector */
 675             dx00             = _mm256_sub_pd(ix0,jx0);
 676             dy00             = _mm256_sub_pd(iy0,jy0);
 677             dz00             = _mm256_sub_pd(iz0,jz0);
 678
 679             /* Calculate squared distance and things based on it */
 680             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 681
 682             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 683
 684             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 685
 686             /* Load parameters for j particles */
 687             vdwjidx0A        = 2*vdwtype[jnrA+0];
 688             vdwjidx0B        = 2*vdwtype[jnrB+0];
 689             vdwjidx0C        = 2*vdwtype[jnrC+0];
 690             vdwjidx0D        = 2*vdwtype[jnrD+0];
 691
 692             /**************************
 693              * CALCULATE INTERACTIONS *
 694              **************************/
 695
 696             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 697             {
 698
 699             r00              = _mm256_mul_pd(rsq00,rinv00);
 700             r00              = _mm256_andnot_pd(dummy_mask,r00);
 701
 702             /* Compute parameters for interactions between i and j atoms */
 703             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 704                                             vdwioffsetptr0+vdwjidx0B,
 705                                             vdwioffsetptr0+vdwjidx0C,
 706                                             vdwioffsetptr0+vdwjidx0D,
 707                                             &c6_00,&c12_00);
 708
 709             /* LENNARD-JONES DISPERSION/REPULSION */
 710
 711             rinvsix          = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 712             vvdw6            = _mm256_mul_pd(c6_00,rinvsix);
 713             vvdw12           = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
 714             vvdw             = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
 715             fvdw             = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
 716
 717             d                = _mm256_sub_pd(r00,rswitch);
 718             d                = _mm256_max_pd(d,_mm256_setzero_pd());
 719             d2               = _mm256_mul_pd(d,d);
 720             sw               = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
 721
 722             dsw              = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
 723
 724             /* Evaluate switch function */
 725             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 726             fvdw             = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
 727             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 728
 729             fscal            = fvdw;
 730
 731             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 732
 733             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 734
 735             /* Calculate temporary vectorial force */
 736             tx               = _mm256_mul_pd(fscal,dx00);
 737             ty               = _mm256_mul_pd(fscal,dy00);
 738             tz               = _mm256_mul_pd(fscal,dz00);
 739
 740             /* Update vectorial force */
 741             fix0             = _mm256_add_pd(fix0,tx);
 742             fiy0             = _mm256_add_pd(fiy0,ty);
 743             fiz0             = _mm256_add_pd(fiz0,tz);
 744
 745             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 746             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 747             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 748             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 749             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 750
 751             }
 752
 753             /* Inner loop uses 57 flops */
 754         }
 755
 756         /* End of innermost loop */
 757
 758         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 759                                                  f+i_coord_offset,fshift+i_shift_offset);
 760
 761         /* Increment number of inner iterations */
 762         inneriter                  += j_index_end - j_index_start;
 763
 764         /* Outer loop uses 6 flops */
 765     }
 766
 767     /* Increment number of outer iterations */
 768     outeriter        += nri;
 769
 770     /* Update outer/inner flops */
 771
 772     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*57);
 773 }