src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_avx_256_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_256_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_avx_256_single
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_avx_256_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrE,jnrF,jnrG,jnrH;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  83     real             scratch[4*DIM];
  84     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     real *           vdwioffsetptr0;
  86     real *           vdwgridioffsetptr0;
  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           c6grid_00;
  98     real             *vdwgridparam;
  99     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 100     __m256           one_half  = _mm256_set1_ps(0.5);
 101     __m256           minus_one = _mm256_set1_ps(-1.0);
 102     __m256           dummy_mask,cutoff_mask;
 103     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 104     __m256           one     = _mm256_set1_ps(1.0);
 105     __m256           two     = _mm256_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120     vdwgridparam     = fr->ljpme_c6grid;
 121     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 122     ewclj            = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
 123     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129     j_coord_offsetC = 0;
 130     j_coord_offsetD = 0;
 131     j_coord_offsetE = 0;
 132     j_coord_offsetF = 0;
 133     j_coord_offsetG = 0;
 134     j_coord_offsetH = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     for(iidx=0;iidx<4*DIM;iidx++)
 140     {
 141         scratch[iidx] = 0.0;
 142     }
 143
 144     /* Start outer loop over neighborlists */
 145     for(iidx=0; iidx<nri; iidx++)
 146     {
 147         /* Load shift vector for this list */
 148         i_shift_offset   = DIM*shiftidx[iidx];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 160
 161         fix0             = _mm256_setzero_ps();
 162         fiy0             = _mm256_setzero_ps();
 163         fiz0             = _mm256_setzero_ps();
 164
 165         /* Load parameters for i particles */
 166         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 167         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 168
 169         /* Reset potential sums */
 170         vvdwsum          = _mm256_setzero_ps();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             jnrC             = jjnr[jidx+2];
 180             jnrD             = jjnr[jidx+3];
 181             jnrE             = jjnr[jidx+4];
 182             jnrF             = jjnr[jidx+5];
 183             jnrG             = jjnr[jidx+6];
 184             jnrH             = jjnr[jidx+7];
 185             j_coord_offsetA  = DIM*jnrA;
 186             j_coord_offsetB  = DIM*jnrB;
 187             j_coord_offsetC  = DIM*jnrC;
 188             j_coord_offsetD  = DIM*jnrD;
 189             j_coord_offsetE  = DIM*jnrE;
 190             j_coord_offsetF  = DIM*jnrF;
 191             j_coord_offsetG  = DIM*jnrG;
 192             j_coord_offsetH  = DIM*jnrH;
 193
 194             /* load j atom coordinates */
 195             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 197                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 198                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 199                                                  &jx0,&jy0,&jz0);
 200
 201             /* Calculate displacement vector */
 202             dx00             = _mm256_sub_ps(ix0,jx0);
 203             dy00             = _mm256_sub_ps(iy0,jy0);
 204             dz00             = _mm256_sub_ps(iz0,jz0);
 205
 206             /* Calculate squared distance and things based on it */
 207             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 208
 209             rinv00           = avx256_invsqrt_f(rsq00);
 210
 211             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 212
 213             /* Load parameters for j particles */
 214             vdwjidx0A        = 2*vdwtype[jnrA+0];
 215             vdwjidx0B        = 2*vdwtype[jnrB+0];
 216             vdwjidx0C        = 2*vdwtype[jnrC+0];
 217             vdwjidx0D        = 2*vdwtype[jnrD+0];
 218             vdwjidx0E        = 2*vdwtype[jnrE+0];
 219             vdwjidx0F        = 2*vdwtype[jnrF+0];
 220             vdwjidx0G        = 2*vdwtype[jnrG+0];
 221             vdwjidx0H        = 2*vdwtype[jnrH+0];
 222
 223             /**************************
 224              * CALCULATE INTERACTIONS *
 225              **************************/
 226
 227             r00              = _mm256_mul_ps(rsq00,rinv00);
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 231                                             vdwioffsetptr0+vdwjidx0B,
 232                                             vdwioffsetptr0+vdwjidx0C,
 233                                             vdwioffsetptr0+vdwjidx0D,
 234                                             vdwioffsetptr0+vdwjidx0E,
 235                                             vdwioffsetptr0+vdwjidx0F,
 236                                             vdwioffsetptr0+vdwjidx0G,
 237                                             vdwioffsetptr0+vdwjidx0H,
 238                                             &c6_00,&c12_00);
 239
 240             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 241                                                                   vdwgridioffsetptr0+vdwjidx0B,
 242                                                                   vdwgridioffsetptr0+vdwjidx0C,
 243                                                                   vdwgridioffsetptr0+vdwjidx0D,
 244                                                                   vdwgridioffsetptr0+vdwjidx0E,
 245                                                                   vdwgridioffsetptr0+vdwjidx0F,
 246                                                                   vdwgridioffsetptr0+vdwjidx0G,
 247                                                                   vdwgridioffsetptr0+vdwjidx0H);
 248
 249             /* Analytical LJ-PME */
 250             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 251             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 252             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 253             exponent         = avx256_exp_f(ewcljrsq);
 254             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 255             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 256             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 257             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 258             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 259             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 260             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 261             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 262
 263             /* Update potential sum for this i atom from the interaction with this j atom. */
 264             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 265
 266             fscal            = fvdw;
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm256_mul_ps(fscal,dx00);
 270             ty               = _mm256_mul_ps(fscal,dy00);
 271             tz               = _mm256_mul_ps(fscal,dz00);
 272
 273             /* Update vectorial force */
 274             fix0             = _mm256_add_ps(fix0,tx);
 275             fiy0             = _mm256_add_ps(fiy0,ty);
 276             fiz0             = _mm256_add_ps(fiz0,tz);
 277
 278             fjptrA             = f+j_coord_offsetA;
 279             fjptrB             = f+j_coord_offsetB;
 280             fjptrC             = f+j_coord_offsetC;
 281             fjptrD             = f+j_coord_offsetD;
 282             fjptrE             = f+j_coord_offsetE;
 283             fjptrF             = f+j_coord_offsetF;
 284             fjptrG             = f+j_coord_offsetG;
 285             fjptrH             = f+j_coord_offsetH;
 286             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 287
 288             /* Inner loop uses 51 flops */
 289         }
 290
 291         if(jidx<j_index_end)
 292         {
 293
 294             /* Get j neighbor index, and coordinate index */
 295             jnrlistA         = jjnr[jidx];
 296             jnrlistB         = jjnr[jidx+1];
 297             jnrlistC         = jjnr[jidx+2];
 298             jnrlistD         = jjnr[jidx+3];
 299             jnrlistE         = jjnr[jidx+4];
 300             jnrlistF         = jjnr[jidx+5];
 301             jnrlistG         = jjnr[jidx+6];
 302             jnrlistH         = jjnr[jidx+7];
 303             /* Sign of each element will be negative for non-real atoms.
 304              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 305              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 306              */
 307             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 308                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 309
 310             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 311             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 312             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 313             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 314             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 315             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 316             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 317             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 318             j_coord_offsetA  = DIM*jnrA;
 319             j_coord_offsetB  = DIM*jnrB;
 320             j_coord_offsetC  = DIM*jnrC;
 321             j_coord_offsetD  = DIM*jnrD;
 322             j_coord_offsetE  = DIM*jnrE;
 323             j_coord_offsetF  = DIM*jnrF;
 324             j_coord_offsetG  = DIM*jnrG;
 325             j_coord_offsetH  = DIM*jnrH;
 326
 327             /* load j atom coordinates */
 328             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 329                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 330                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 331                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 332                                                  &jx0,&jy0,&jz0);
 333
 334             /* Calculate displacement vector */
 335             dx00             = _mm256_sub_ps(ix0,jx0);
 336             dy00             = _mm256_sub_ps(iy0,jy0);
 337             dz00             = _mm256_sub_ps(iz0,jz0);
 338
 339             /* Calculate squared distance and things based on it */
 340             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 341
 342             rinv00           = avx256_invsqrt_f(rsq00);
 343
 344             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 345
 346             /* Load parameters for j particles */
 347             vdwjidx0A        = 2*vdwtype[jnrA+0];
 348             vdwjidx0B        = 2*vdwtype[jnrB+0];
 349             vdwjidx0C        = 2*vdwtype[jnrC+0];
 350             vdwjidx0D        = 2*vdwtype[jnrD+0];
 351             vdwjidx0E        = 2*vdwtype[jnrE+0];
 352             vdwjidx0F        = 2*vdwtype[jnrF+0];
 353             vdwjidx0G        = 2*vdwtype[jnrG+0];
 354             vdwjidx0H        = 2*vdwtype[jnrH+0];
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             r00              = _mm256_mul_ps(rsq00,rinv00);
 361             r00              = _mm256_andnot_ps(dummy_mask,r00);
 362
 363             /* Compute parameters for interactions between i and j atoms */
 364             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 365                                             vdwioffsetptr0+vdwjidx0B,
 366                                             vdwioffsetptr0+vdwjidx0C,
 367                                             vdwioffsetptr0+vdwjidx0D,
 368                                             vdwioffsetptr0+vdwjidx0E,
 369                                             vdwioffsetptr0+vdwjidx0F,
 370                                             vdwioffsetptr0+vdwjidx0G,
 371                                             vdwioffsetptr0+vdwjidx0H,
 372                                             &c6_00,&c12_00);
 373
 374             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 375                                                                   vdwgridioffsetptr0+vdwjidx0B,
 376                                                                   vdwgridioffsetptr0+vdwjidx0C,
 377                                                                   vdwgridioffsetptr0+vdwjidx0D,
 378                                                                   vdwgridioffsetptr0+vdwjidx0E,
 379                                                                   vdwgridioffsetptr0+vdwjidx0F,
 380                                                                   vdwgridioffsetptr0+vdwjidx0G,
 381                                                                   vdwgridioffsetptr0+vdwjidx0H);
 382
 383             /* Analytical LJ-PME */
 384             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 385             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 386             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 387             exponent         = avx256_exp_f(ewcljrsq);
 388             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 389             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 390             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 391             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 392             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 393             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 394             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 395             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
 396
 397             /* Update potential sum for this i atom from the interaction with this j atom. */
 398             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 399             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 400
 401             fscal            = fvdw;
 402
 403             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = _mm256_mul_ps(fscal,dx00);
 407             ty               = _mm256_mul_ps(fscal,dy00);
 408             tz               = _mm256_mul_ps(fscal,dz00);
 409
 410             /* Update vectorial force */
 411             fix0             = _mm256_add_ps(fix0,tx);
 412             fiy0             = _mm256_add_ps(fiy0,ty);
 413             fiz0             = _mm256_add_ps(fiz0,tz);
 414
 415             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 416             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 417             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 418             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 419             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 420             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 421             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 422             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 423             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 424
 425             /* Inner loop uses 52 flops */
 426         }
 427
 428         /* End of innermost loop */
 429
 430         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 431                                                  f+i_coord_offset,fshift+i_shift_offset);
 432
 433         ggid                        = gid[iidx];
 434         /* Update potential energies */
 435         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 436
 437         /* Increment number of inner iterations */
 438         inneriter                  += j_index_end - j_index_start;
 439
 440         /* Outer loop uses 7 flops */
 441     }
 442
 443     /* Increment number of outer iterations */
 444     outeriter        += nri;
 445
 446     /* Update outer/inner flops */
 447
 448     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*52);
 449 }
 450 /*
 451  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_avx_256_single
 452  * Electrostatics interaction: None
 453  * VdW interaction:            LJEwald
 454  * Geometry:                   Particle-Particle
 455  * Calculate force/pot:        Force
 456  */
 457 void
 458 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_avx_256_single
 459                     (t_nblist                    * gmx_restrict       nlist,
 460                      rvec                        * gmx_restrict          xx,
 461                      rvec                        * gmx_restrict          ff,
 462                      struct t_forcerec           * gmx_restrict          fr,
 463                      t_mdatoms                   * gmx_restrict     mdatoms,
 464                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 465                      t_nrnb                      * gmx_restrict        nrnb)
 466 {
 467     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 468      * just 0 for non-waters.
 469      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 470      * jnr indices corresponding to data put in the four positions in the SIMD register.
 471      */
 472     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 473     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 474     int              jnrA,jnrB,jnrC,jnrD;
 475     int              jnrE,jnrF,jnrG,jnrH;
 476     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 477     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 478     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 479     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 480     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 481     real             rcutoff_scalar;
 482     real             *shiftvec,*fshift,*x,*f;
 483     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 484     real             scratch[4*DIM];
 485     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 486     real *           vdwioffsetptr0;
 487     real *           vdwgridioffsetptr0;
 488     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 489     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 490     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 491     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 492     int              nvdwtype;
 493     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 494     int              *vdwtype;
 495     real             *vdwparam;
 496     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 497     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 498     __m256           c6grid_00;
 499     real             *vdwgridparam;
 500     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 501     __m256           one_half  = _mm256_set1_ps(0.5);
 502     __m256           minus_one = _mm256_set1_ps(-1.0);
 503     __m256           dummy_mask,cutoff_mask;
 504     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 505     __m256           one     = _mm256_set1_ps(1.0);
 506     __m256           two     = _mm256_set1_ps(2.0);
 507     x                = xx[0];
 508     f                = ff[0];
 509
 510     nri              = nlist->nri;
 511     iinr             = nlist->iinr;
 512     jindex           = nlist->jindex;
 513     jjnr             = nlist->jjnr;
 514     shiftidx         = nlist->shift;
 515     gid              = nlist->gid;
 516     shiftvec         = fr->shift_vec[0];
 517     fshift           = fr->fshift[0];
 518     nvdwtype         = fr->ntype;
 519     vdwparam         = fr->nbfp;
 520     vdwtype          = mdatoms->typeA;
 521     vdwgridparam     = fr->ljpme_c6grid;
 522     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 523     ewclj            = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
 524     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 525
 526     /* Avoid stupid compiler warnings */
 527     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 528     j_coord_offsetA = 0;
 529     j_coord_offsetB = 0;
 530     j_coord_offsetC = 0;
 531     j_coord_offsetD = 0;
 532     j_coord_offsetE = 0;
 533     j_coord_offsetF = 0;
 534     j_coord_offsetG = 0;
 535     j_coord_offsetH = 0;
 536
 537     outeriter        = 0;
 538     inneriter        = 0;
 539
 540     for(iidx=0;iidx<4*DIM;iidx++)
 541     {
 542         scratch[iidx] = 0.0;
 543     }
 544
 545     /* Start outer loop over neighborlists */
 546     for(iidx=0; iidx<nri; iidx++)
 547     {
 548         /* Load shift vector for this list */
 549         i_shift_offset   = DIM*shiftidx[iidx];
 550
 551         /* Load limits for loop over neighbors */
 552         j_index_start    = jindex[iidx];
 553         j_index_end      = jindex[iidx+1];
 554
 555         /* Get outer coordinate index */
 556         inr              = iinr[iidx];
 557         i_coord_offset   = DIM*inr;
 558
 559         /* Load i particle coords and add shift vector */
 560         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 561
 562         fix0             = _mm256_setzero_ps();
 563         fiy0             = _mm256_setzero_ps();
 564         fiz0             = _mm256_setzero_ps();
 565
 566         /* Load parameters for i particles */
 567         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 568         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 569
 570         /* Start inner kernel loop */
 571         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 572         {
 573
 574             /* Get j neighbor index, and coordinate index */
 575             jnrA             = jjnr[jidx];
 576             jnrB             = jjnr[jidx+1];
 577             jnrC             = jjnr[jidx+2];
 578             jnrD             = jjnr[jidx+3];
 579             jnrE             = jjnr[jidx+4];
 580             jnrF             = jjnr[jidx+5];
 581             jnrG             = jjnr[jidx+6];
 582             jnrH             = jjnr[jidx+7];
 583             j_coord_offsetA  = DIM*jnrA;
 584             j_coord_offsetB  = DIM*jnrB;
 585             j_coord_offsetC  = DIM*jnrC;
 586             j_coord_offsetD  = DIM*jnrD;
 587             j_coord_offsetE  = DIM*jnrE;
 588             j_coord_offsetF  = DIM*jnrF;
 589             j_coord_offsetG  = DIM*jnrG;
 590             j_coord_offsetH  = DIM*jnrH;
 591
 592             /* load j atom coordinates */
 593             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 594                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 595                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 596                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 597                                                  &jx0,&jy0,&jz0);
 598
 599             /* Calculate displacement vector */
 600             dx00             = _mm256_sub_ps(ix0,jx0);
 601             dy00             = _mm256_sub_ps(iy0,jy0);
 602             dz00             = _mm256_sub_ps(iz0,jz0);
 603
 604             /* Calculate squared distance and things based on it */
 605             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 606
 607             rinv00           = avx256_invsqrt_f(rsq00);
 608
 609             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 610
 611             /* Load parameters for j particles */
 612             vdwjidx0A        = 2*vdwtype[jnrA+0];
 613             vdwjidx0B        = 2*vdwtype[jnrB+0];
 614             vdwjidx0C        = 2*vdwtype[jnrC+0];
 615             vdwjidx0D        = 2*vdwtype[jnrD+0];
 616             vdwjidx0E        = 2*vdwtype[jnrE+0];
 617             vdwjidx0F        = 2*vdwtype[jnrF+0];
 618             vdwjidx0G        = 2*vdwtype[jnrG+0];
 619             vdwjidx0H        = 2*vdwtype[jnrH+0];
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             r00              = _mm256_mul_ps(rsq00,rinv00);
 626
 627             /* Compute parameters for interactions between i and j atoms */
 628             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 629                                             vdwioffsetptr0+vdwjidx0B,
 630                                             vdwioffsetptr0+vdwjidx0C,
 631                                             vdwioffsetptr0+vdwjidx0D,
 632                                             vdwioffsetptr0+vdwjidx0E,
 633                                             vdwioffsetptr0+vdwjidx0F,
 634                                             vdwioffsetptr0+vdwjidx0G,
 635                                             vdwioffsetptr0+vdwjidx0H,
 636                                             &c6_00,&c12_00);
 637
 638             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 639                                                                   vdwgridioffsetptr0+vdwjidx0B,
 640                                                                   vdwgridioffsetptr0+vdwjidx0C,
 641                                                                   vdwgridioffsetptr0+vdwjidx0D,
 642                                                                   vdwgridioffsetptr0+vdwjidx0E,
 643                                                                   vdwgridioffsetptr0+vdwjidx0F,
 644                                                                   vdwgridioffsetptr0+vdwjidx0G,
 645                                                                   vdwgridioffsetptr0+vdwjidx0H);
 646
 647             /* Analytical LJ-PME */
 648             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 649             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 650             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 651             exponent         = avx256_exp_f(ewcljrsq);
 652             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 653             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 654             /* f6A = 6 * C6grid * (1 - poly) */
 655             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 656             /* f6B = C6grid * exponent * beta^6 */
 657             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 658             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 659             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 660
 661             fscal            = fvdw;
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = _mm256_mul_ps(fscal,dx00);
 665             ty               = _mm256_mul_ps(fscal,dy00);
 666             tz               = _mm256_mul_ps(fscal,dz00);
 667
 668             /* Update vectorial force */
 669             fix0             = _mm256_add_ps(fix0,tx);
 670             fiy0             = _mm256_add_ps(fiy0,ty);
 671             fiz0             = _mm256_add_ps(fiz0,tz);
 672
 673             fjptrA             = f+j_coord_offsetA;
 674             fjptrB             = f+j_coord_offsetB;
 675             fjptrC             = f+j_coord_offsetC;
 676             fjptrD             = f+j_coord_offsetD;
 677             fjptrE             = f+j_coord_offsetE;
 678             fjptrF             = f+j_coord_offsetF;
 679             fjptrG             = f+j_coord_offsetG;
 680             fjptrH             = f+j_coord_offsetH;
 681             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 682
 683             /* Inner loop uses 46 flops */
 684         }
 685
 686         if(jidx<j_index_end)
 687         {
 688
 689             /* Get j neighbor index, and coordinate index */
 690             jnrlistA         = jjnr[jidx];
 691             jnrlistB         = jjnr[jidx+1];
 692             jnrlistC         = jjnr[jidx+2];
 693             jnrlistD         = jjnr[jidx+3];
 694             jnrlistE         = jjnr[jidx+4];
 695             jnrlistF         = jjnr[jidx+5];
 696             jnrlistG         = jjnr[jidx+6];
 697             jnrlistH         = jjnr[jidx+7];
 698             /* Sign of each element will be negative for non-real atoms.
 699              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 700              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 701              */
 702             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 703                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 704
 705             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 706             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 707             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 708             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 709             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 710             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 711             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 712             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 713             j_coord_offsetA  = DIM*jnrA;
 714             j_coord_offsetB  = DIM*jnrB;
 715             j_coord_offsetC  = DIM*jnrC;
 716             j_coord_offsetD  = DIM*jnrD;
 717             j_coord_offsetE  = DIM*jnrE;
 718             j_coord_offsetF  = DIM*jnrF;
 719             j_coord_offsetG  = DIM*jnrG;
 720             j_coord_offsetH  = DIM*jnrH;
 721
 722             /* load j atom coordinates */
 723             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 724                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 725                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 726                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 727                                                  &jx0,&jy0,&jz0);
 728
 729             /* Calculate displacement vector */
 730             dx00             = _mm256_sub_ps(ix0,jx0);
 731             dy00             = _mm256_sub_ps(iy0,jy0);
 732             dz00             = _mm256_sub_ps(iz0,jz0);
 733
 734             /* Calculate squared distance and things based on it */
 735             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 736
 737             rinv00           = avx256_invsqrt_f(rsq00);
 738
 739             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 740
 741             /* Load parameters for j particles */
 742             vdwjidx0A        = 2*vdwtype[jnrA+0];
 743             vdwjidx0B        = 2*vdwtype[jnrB+0];
 744             vdwjidx0C        = 2*vdwtype[jnrC+0];
 745             vdwjidx0D        = 2*vdwtype[jnrD+0];
 746             vdwjidx0E        = 2*vdwtype[jnrE+0];
 747             vdwjidx0F        = 2*vdwtype[jnrF+0];
 748             vdwjidx0G        = 2*vdwtype[jnrG+0];
 749             vdwjidx0H        = 2*vdwtype[jnrH+0];
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             r00              = _mm256_mul_ps(rsq00,rinv00);
 756             r00              = _mm256_andnot_ps(dummy_mask,r00);
 757
 758             /* Compute parameters for interactions between i and j atoms */
 759             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 760                                             vdwioffsetptr0+vdwjidx0B,
 761                                             vdwioffsetptr0+vdwjidx0C,
 762                                             vdwioffsetptr0+vdwjidx0D,
 763                                             vdwioffsetptr0+vdwjidx0E,
 764                                             vdwioffsetptr0+vdwjidx0F,
 765                                             vdwioffsetptr0+vdwjidx0G,
 766                                             vdwioffsetptr0+vdwjidx0H,
 767                                             &c6_00,&c12_00);
 768
 769             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 770                                                                   vdwgridioffsetptr0+vdwjidx0B,
 771                                                                   vdwgridioffsetptr0+vdwjidx0C,
 772                                                                   vdwgridioffsetptr0+vdwjidx0D,
 773                                                                   vdwgridioffsetptr0+vdwjidx0E,
 774                                                                   vdwgridioffsetptr0+vdwjidx0F,
 775                                                                   vdwgridioffsetptr0+vdwjidx0G,
 776                                                                   vdwgridioffsetptr0+vdwjidx0H);
 777
 778             /* Analytical LJ-PME */
 779             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 780             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 781             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 782             exponent         = avx256_exp_f(ewcljrsq);
 783             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 784             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 785             /* f6A = 6 * C6grid * (1 - poly) */
 786             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 787             /* f6B = C6grid * exponent * beta^6 */
 788             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 789             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 790             fvdw              = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 791
 792             fscal            = fvdw;
 793
 794             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 795
 796             /* Calculate temporary vectorial force */
 797             tx               = _mm256_mul_ps(fscal,dx00);
 798             ty               = _mm256_mul_ps(fscal,dy00);
 799             tz               = _mm256_mul_ps(fscal,dz00);
 800
 801             /* Update vectorial force */
 802             fix0             = _mm256_add_ps(fix0,tx);
 803             fiy0             = _mm256_add_ps(fiy0,ty);
 804             fiz0             = _mm256_add_ps(fiz0,tz);
 805
 806             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 807             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 808             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 809             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 810             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 811             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 812             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 813             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 814             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 815
 816             /* Inner loop uses 47 flops */
 817         }
 818
 819         /* End of innermost loop */
 820
 821         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 822                                                  f+i_coord_offset,fshift+i_shift_offset);
 823
 824         /* Increment number of inner iterations */
 825         inneriter                  += j_index_end - j_index_start;
 826
 827         /* Outer loop uses 6 flops */
 828     }
 829
 830     /* Increment number of outer iterations */
 831     outeriter        += nri;
 832
 833     /* Update outer/inner flops */
 834
 835     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*47);
 836 }