src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJ_GeomP1P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_single
  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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     int              nvdwtype;
  92     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  96     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  97     __m256           dummy_mask,cutoff_mask;
  98     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
  99     __m256           one     = _mm256_set1_ps(1.0);
 100     __m256           two     = _mm256_set1_ps(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     nvdwtype         = fr->ntype;
 113     vdwparam         = fr->nbfp;
 114     vdwtype          = mdatoms->typeA;
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120     j_coord_offsetC = 0;
 121     j_coord_offsetD = 0;
 122     j_coord_offsetE = 0;
 123     j_coord_offsetF = 0;
 124     j_coord_offsetG = 0;
 125     j_coord_offsetH = 0;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     for(iidx=0;iidx<4*DIM;iidx++)
 131     {
 132         scratch[iidx] = 0.0;
 133     }
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 151
 152         fix0             = _mm256_setzero_ps();
 153         fiy0             = _mm256_setzero_ps();
 154         fiz0             = _mm256_setzero_ps();
 155
 156         /* Load parameters for i particles */
 157         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 158
 159         /* Reset potential sums */
 160         vvdwsum          = _mm256_setzero_ps();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             jnrC             = jjnr[jidx+2];
 170             jnrD             = jjnr[jidx+3];
 171             jnrE             = jjnr[jidx+4];
 172             jnrF             = jjnr[jidx+5];
 173             jnrG             = jjnr[jidx+6];
 174             jnrH             = jjnr[jidx+7];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179             j_coord_offsetE  = DIM*jnrE;
 180             j_coord_offsetF  = DIM*jnrF;
 181             j_coord_offsetG  = DIM*jnrG;
 182             j_coord_offsetH  = DIM*jnrH;
 183
 184             /* load j atom coordinates */
 185             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 186                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 187                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 188                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 189                                                  &jx0,&jy0,&jz0);
 190
 191             /* Calculate displacement vector */
 192             dx00             = _mm256_sub_ps(ix0,jx0);
 193             dy00             = _mm256_sub_ps(iy0,jy0);
 194             dz00             = _mm256_sub_ps(iz0,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 198
 199             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 200
 201             /* Load parameters for j particles */
 202             vdwjidx0A        = 2*vdwtype[jnrA+0];
 203             vdwjidx0B        = 2*vdwtype[jnrB+0];
 204             vdwjidx0C        = 2*vdwtype[jnrC+0];
 205             vdwjidx0D        = 2*vdwtype[jnrD+0];
 206             vdwjidx0E        = 2*vdwtype[jnrE+0];
 207             vdwjidx0F        = 2*vdwtype[jnrF+0];
 208             vdwjidx0G        = 2*vdwtype[jnrG+0];
 209             vdwjidx0H        = 2*vdwtype[jnrH+0];
 210
 211             /**************************
 212              * CALCULATE INTERACTIONS *
 213              **************************/
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 217                                             vdwioffsetptr0+vdwjidx0B,
 218                                             vdwioffsetptr0+vdwjidx0C,
 219                                             vdwioffsetptr0+vdwjidx0D,
 220                                             vdwioffsetptr0+vdwjidx0E,
 221                                             vdwioffsetptr0+vdwjidx0F,
 222                                             vdwioffsetptr0+vdwjidx0G,
 223                                             vdwioffsetptr0+vdwjidx0H,
 224                                             &c6_00,&c12_00);
 225
 226             /* LENNARD-JONES DISPERSION/REPULSION */
 227
 228             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 229             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 230             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 231             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 232             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 233
 234             /* Update potential sum for this i atom from the interaction with this j atom. */
 235             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 236
 237             fscal            = fvdw;
 238
 239             /* Calculate temporary vectorial force */
 240             tx               = _mm256_mul_ps(fscal,dx00);
 241             ty               = _mm256_mul_ps(fscal,dy00);
 242             tz               = _mm256_mul_ps(fscal,dz00);
 243
 244             /* Update vectorial force */
 245             fix0             = _mm256_add_ps(fix0,tx);
 246             fiy0             = _mm256_add_ps(fiy0,ty);
 247             fiz0             = _mm256_add_ps(fiz0,tz);
 248
 249             fjptrA             = f+j_coord_offsetA;
 250             fjptrB             = f+j_coord_offsetB;
 251             fjptrC             = f+j_coord_offsetC;
 252             fjptrD             = f+j_coord_offsetD;
 253             fjptrE             = f+j_coord_offsetE;
 254             fjptrF             = f+j_coord_offsetF;
 255             fjptrG             = f+j_coord_offsetG;
 256             fjptrH             = f+j_coord_offsetH;
 257             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 258
 259             /* Inner loop uses 32 flops */
 260         }
 261
 262         if(jidx<j_index_end)
 263         {
 264
 265             /* Get j neighbor index, and coordinate index */
 266             jnrlistA         = jjnr[jidx];
 267             jnrlistB         = jjnr[jidx+1];
 268             jnrlistC         = jjnr[jidx+2];
 269             jnrlistD         = jjnr[jidx+3];
 270             jnrlistE         = jjnr[jidx+4];
 271             jnrlistF         = jjnr[jidx+5];
 272             jnrlistG         = jjnr[jidx+6];
 273             jnrlistH         = jjnr[jidx+7];
 274             /* Sign of each element will be negative for non-real atoms.
 275              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 276              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 277              */
 278             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 279                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 280
 281             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 282             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 283             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 284             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 285             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 286             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 287             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 288             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 289             j_coord_offsetA  = DIM*jnrA;
 290             j_coord_offsetB  = DIM*jnrB;
 291             j_coord_offsetC  = DIM*jnrC;
 292             j_coord_offsetD  = DIM*jnrD;
 293             j_coord_offsetE  = DIM*jnrE;
 294             j_coord_offsetF  = DIM*jnrF;
 295             j_coord_offsetG  = DIM*jnrG;
 296             j_coord_offsetH  = DIM*jnrH;
 297
 298             /* load j atom coordinates */
 299             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 300                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 301                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 302                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 303                                                  &jx0,&jy0,&jz0);
 304
 305             /* Calculate displacement vector */
 306             dx00             = _mm256_sub_ps(ix0,jx0);
 307             dy00             = _mm256_sub_ps(iy0,jy0);
 308             dz00             = _mm256_sub_ps(iz0,jz0);
 309
 310             /* Calculate squared distance and things based on it */
 311             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 312
 313             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 314
 315             /* Load parameters for j particles */
 316             vdwjidx0A        = 2*vdwtype[jnrA+0];
 317             vdwjidx0B        = 2*vdwtype[jnrB+0];
 318             vdwjidx0C        = 2*vdwtype[jnrC+0];
 319             vdwjidx0D        = 2*vdwtype[jnrD+0];
 320             vdwjidx0E        = 2*vdwtype[jnrE+0];
 321             vdwjidx0F        = 2*vdwtype[jnrF+0];
 322             vdwjidx0G        = 2*vdwtype[jnrG+0];
 323             vdwjidx0H        = 2*vdwtype[jnrH+0];
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             /* Compute parameters for interactions between i and j atoms */
 330             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 331                                             vdwioffsetptr0+vdwjidx0B,
 332                                             vdwioffsetptr0+vdwjidx0C,
 333                                             vdwioffsetptr0+vdwjidx0D,
 334                                             vdwioffsetptr0+vdwjidx0E,
 335                                             vdwioffsetptr0+vdwjidx0F,
 336                                             vdwioffsetptr0+vdwjidx0G,
 337                                             vdwioffsetptr0+vdwjidx0H,
 338                                             &c6_00,&c12_00);
 339
 340             /* LENNARD-JONES DISPERSION/REPULSION */
 341
 342             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 343             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 344             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 345             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 346             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 350             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 351
 352             fscal            = fvdw;
 353
 354             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = _mm256_mul_ps(fscal,dx00);
 358             ty               = _mm256_mul_ps(fscal,dy00);
 359             tz               = _mm256_mul_ps(fscal,dz00);
 360
 361             /* Update vectorial force */
 362             fix0             = _mm256_add_ps(fix0,tx);
 363             fiy0             = _mm256_add_ps(fiy0,ty);
 364             fiz0             = _mm256_add_ps(fiz0,tz);
 365
 366             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 367             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 368             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 369             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 370             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 371             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 372             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 373             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 374             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 375
 376             /* Inner loop uses 32 flops */
 377         }
 378
 379         /* End of innermost loop */
 380
 381         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 382                                                  f+i_coord_offset,fshift+i_shift_offset);
 383
 384         ggid                        = gid[iidx];
 385         /* Update potential energies */
 386         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 387
 388         /* Increment number of inner iterations */
 389         inneriter                  += j_index_end - j_index_start;
 390
 391         /* Outer loop uses 7 flops */
 392     }
 393
 394     /* Increment number of outer iterations */
 395     outeriter        += nri;
 396
 397     /* Update outer/inner flops */
 398
 399     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*32);
 400 }
 401 /*
 402  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_single
 403  * Electrostatics interaction: None
 404  * VdW interaction:            LennardJones
 405  * Geometry:                   Particle-Particle
 406  * Calculate force/pot:        Force
 407  */
 408 void
 409 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_single
 410                     (t_nblist                    * gmx_restrict       nlist,
 411                      rvec                        * gmx_restrict          xx,
 412                      rvec                        * gmx_restrict          ff,
 413                      t_forcerec                  * gmx_restrict          fr,
 414                      t_mdatoms                   * gmx_restrict     mdatoms,
 415                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 416                      t_nrnb                      * gmx_restrict        nrnb)
 417 {
 418     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 419      * just 0 for non-waters.
 420      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 421      * jnr indices corresponding to data put in the four positions in the SIMD register.
 422      */
 423     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 424     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 425     int              jnrA,jnrB,jnrC,jnrD;
 426     int              jnrE,jnrF,jnrG,jnrH;
 427     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 428     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 429     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 430     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 431     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 432     real             rcutoff_scalar;
 433     real             *shiftvec,*fshift,*x,*f;
 434     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 435     real             scratch[4*DIM];
 436     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 437     real *           vdwioffsetptr0;
 438     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 439     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 440     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 441     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 442     int              nvdwtype;
 443     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 444     int              *vdwtype;
 445     real             *vdwparam;
 446     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 447     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 448     __m256           dummy_mask,cutoff_mask;
 449     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 450     __m256           one     = _mm256_set1_ps(1.0);
 451     __m256           two     = _mm256_set1_ps(2.0);
 452     x                = xx[0];
 453     f                = ff[0];
 454
 455     nri              = nlist->nri;
 456     iinr             = nlist->iinr;
 457     jindex           = nlist->jindex;
 458     jjnr             = nlist->jjnr;
 459     shiftidx         = nlist->shift;
 460     gid              = nlist->gid;
 461     shiftvec         = fr->shift_vec[0];
 462     fshift           = fr->fshift[0];
 463     nvdwtype         = fr->ntype;
 464     vdwparam         = fr->nbfp;
 465     vdwtype          = mdatoms->typeA;
 466
 467     /* Avoid stupid compiler warnings */
 468     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 469     j_coord_offsetA = 0;
 470     j_coord_offsetB = 0;
 471     j_coord_offsetC = 0;
 472     j_coord_offsetD = 0;
 473     j_coord_offsetE = 0;
 474     j_coord_offsetF = 0;
 475     j_coord_offsetG = 0;
 476     j_coord_offsetH = 0;
 477
 478     outeriter        = 0;
 479     inneriter        = 0;
 480
 481     for(iidx=0;iidx<4*DIM;iidx++)
 482     {
 483         scratch[iidx] = 0.0;
 484     }
 485
 486     /* Start outer loop over neighborlists */
 487     for(iidx=0; iidx<nri; iidx++)
 488     {
 489         /* Load shift vector for this list */
 490         i_shift_offset   = DIM*shiftidx[iidx];
 491
 492         /* Load limits for loop over neighbors */
 493         j_index_start    = jindex[iidx];
 494         j_index_end      = jindex[iidx+1];
 495
 496         /* Get outer coordinate index */
 497         inr              = iinr[iidx];
 498         i_coord_offset   = DIM*inr;
 499
 500         /* Load i particle coords and add shift vector */
 501         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 502
 503         fix0             = _mm256_setzero_ps();
 504         fiy0             = _mm256_setzero_ps();
 505         fiz0             = _mm256_setzero_ps();
 506
 507         /* Load parameters for i particles */
 508         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 509
 510         /* Start inner kernel loop */
 511         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 512         {
 513
 514             /* Get j neighbor index, and coordinate index */
 515             jnrA             = jjnr[jidx];
 516             jnrB             = jjnr[jidx+1];
 517             jnrC             = jjnr[jidx+2];
 518             jnrD             = jjnr[jidx+3];
 519             jnrE             = jjnr[jidx+4];
 520             jnrF             = jjnr[jidx+5];
 521             jnrG             = jjnr[jidx+6];
 522             jnrH             = jjnr[jidx+7];
 523             j_coord_offsetA  = DIM*jnrA;
 524             j_coord_offsetB  = DIM*jnrB;
 525             j_coord_offsetC  = DIM*jnrC;
 526             j_coord_offsetD  = DIM*jnrD;
 527             j_coord_offsetE  = DIM*jnrE;
 528             j_coord_offsetF  = DIM*jnrF;
 529             j_coord_offsetG  = DIM*jnrG;
 530             j_coord_offsetH  = DIM*jnrH;
 531
 532             /* load j atom coordinates */
 533             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 534                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 535                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 536                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 537                                                  &jx0,&jy0,&jz0);
 538
 539             /* Calculate displacement vector */
 540             dx00             = _mm256_sub_ps(ix0,jx0);
 541             dy00             = _mm256_sub_ps(iy0,jy0);
 542             dz00             = _mm256_sub_ps(iz0,jz0);
 543
 544             /* Calculate squared distance and things based on it */
 545             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 546
 547             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 548
 549             /* Load parameters for j particles */
 550             vdwjidx0A        = 2*vdwtype[jnrA+0];
 551             vdwjidx0B        = 2*vdwtype[jnrB+0];
 552             vdwjidx0C        = 2*vdwtype[jnrC+0];
 553             vdwjidx0D        = 2*vdwtype[jnrD+0];
 554             vdwjidx0E        = 2*vdwtype[jnrE+0];
 555             vdwjidx0F        = 2*vdwtype[jnrF+0];
 556             vdwjidx0G        = 2*vdwtype[jnrG+0];
 557             vdwjidx0H        = 2*vdwtype[jnrH+0];
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             /* Compute parameters for interactions between i and j atoms */
 564             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 565                                             vdwioffsetptr0+vdwjidx0B,
 566                                             vdwioffsetptr0+vdwjidx0C,
 567                                             vdwioffsetptr0+vdwjidx0D,
 568                                             vdwioffsetptr0+vdwjidx0E,
 569                                             vdwioffsetptr0+vdwjidx0F,
 570                                             vdwioffsetptr0+vdwjidx0G,
 571                                             vdwioffsetptr0+vdwjidx0H,
 572                                             &c6_00,&c12_00);
 573
 574             /* LENNARD-JONES DISPERSION/REPULSION */
 575
 576             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 577             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 578
 579             fscal            = fvdw;
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = _mm256_mul_ps(fscal,dx00);
 583             ty               = _mm256_mul_ps(fscal,dy00);
 584             tz               = _mm256_mul_ps(fscal,dz00);
 585
 586             /* Update vectorial force */
 587             fix0             = _mm256_add_ps(fix0,tx);
 588             fiy0             = _mm256_add_ps(fiy0,ty);
 589             fiz0             = _mm256_add_ps(fiz0,tz);
 590
 591             fjptrA             = f+j_coord_offsetA;
 592             fjptrB             = f+j_coord_offsetB;
 593             fjptrC             = f+j_coord_offsetC;
 594             fjptrD             = f+j_coord_offsetD;
 595             fjptrE             = f+j_coord_offsetE;
 596             fjptrF             = f+j_coord_offsetF;
 597             fjptrG             = f+j_coord_offsetG;
 598             fjptrH             = f+j_coord_offsetH;
 599             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 600
 601             /* Inner loop uses 27 flops */
 602         }
 603
 604         if(jidx<j_index_end)
 605         {
 606
 607             /* Get j neighbor index, and coordinate index */
 608             jnrlistA         = jjnr[jidx];
 609             jnrlistB         = jjnr[jidx+1];
 610             jnrlistC         = jjnr[jidx+2];
 611             jnrlistD         = jjnr[jidx+3];
 612             jnrlistE         = jjnr[jidx+4];
 613             jnrlistF         = jjnr[jidx+5];
 614             jnrlistG         = jjnr[jidx+6];
 615             jnrlistH         = jjnr[jidx+7];
 616             /* Sign of each element will be negative for non-real atoms.
 617              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 618              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 619              */
 620             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 621                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 622
 623             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 624             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 625             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 626             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 627             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 628             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 629             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 630             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 631             j_coord_offsetA  = DIM*jnrA;
 632             j_coord_offsetB  = DIM*jnrB;
 633             j_coord_offsetC  = DIM*jnrC;
 634             j_coord_offsetD  = DIM*jnrD;
 635             j_coord_offsetE  = DIM*jnrE;
 636             j_coord_offsetF  = DIM*jnrF;
 637             j_coord_offsetG  = DIM*jnrG;
 638             j_coord_offsetH  = DIM*jnrH;
 639
 640             /* load j atom coordinates */
 641             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 642                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 643                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 644                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 645                                                  &jx0,&jy0,&jz0);
 646
 647             /* Calculate displacement vector */
 648             dx00             = _mm256_sub_ps(ix0,jx0);
 649             dy00             = _mm256_sub_ps(iy0,jy0);
 650             dz00             = _mm256_sub_ps(iz0,jz0);
 651
 652             /* Calculate squared distance and things based on it */
 653             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 654
 655             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 656
 657             /* Load parameters for j particles */
 658             vdwjidx0A        = 2*vdwtype[jnrA+0];
 659             vdwjidx0B        = 2*vdwtype[jnrB+0];
 660             vdwjidx0C        = 2*vdwtype[jnrC+0];
 661             vdwjidx0D        = 2*vdwtype[jnrD+0];
 662             vdwjidx0E        = 2*vdwtype[jnrE+0];
 663             vdwjidx0F        = 2*vdwtype[jnrF+0];
 664             vdwjidx0G        = 2*vdwtype[jnrG+0];
 665             vdwjidx0H        = 2*vdwtype[jnrH+0];
 666
 667             /**************************
 668              * CALCULATE INTERACTIONS *
 669              **************************/
 670
 671             /* Compute parameters for interactions between i and j atoms */
 672             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 673                                             vdwioffsetptr0+vdwjidx0B,
 674                                             vdwioffsetptr0+vdwjidx0C,
 675                                             vdwioffsetptr0+vdwjidx0D,
 676                                             vdwioffsetptr0+vdwjidx0E,
 677                                             vdwioffsetptr0+vdwjidx0F,
 678                                             vdwioffsetptr0+vdwjidx0G,
 679                                             vdwioffsetptr0+vdwjidx0H,
 680                                             &c6_00,&c12_00);
 681
 682             /* LENNARD-JONES DISPERSION/REPULSION */
 683
 684             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 685             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 686
 687             fscal            = fvdw;
 688
 689             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm256_mul_ps(fscal,dx00);
 693             ty               = _mm256_mul_ps(fscal,dy00);
 694             tz               = _mm256_mul_ps(fscal,dz00);
 695
 696             /* Update vectorial force */
 697             fix0             = _mm256_add_ps(fix0,tx);
 698             fiy0             = _mm256_add_ps(fiy0,ty);
 699             fiz0             = _mm256_add_ps(fiz0,tz);
 700
 701             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 702             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 703             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 704             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 705             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 706             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 707             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 708             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 709             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 710
 711             /* Inner loop uses 27 flops */
 712         }
 713
 714         /* End of innermost loop */
 715
 716         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 717                                                  f+i_coord_offset,fshift+i_shift_offset);
 718
 719         /* Increment number of inner iterations */
 720         inneriter                  += j_index_end - j_index_start;
 721
 722         /* Outer loop uses 6 flops */
 723     }
 724
 725     /* Increment number of outer iterations */
 726     outeriter        += nri;
 727
 728     /* Update outer/inner flops */
 729
 730     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*27);
 731 }