src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecNone_VdwLJEw_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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  17  * Lesser General Public License for more details.
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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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "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_VdwLJEw_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJEw_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     real *           vdwgridioffsetptr0;
  88     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  90     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     int              nvdwtype;
  93     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  97     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  98     __m256           c6grid_00;
  99     real             *vdwgridparam;
 100     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 101     __m256           one_half  = _mm256_set1_ps(0.5);
 102     __m256           minus_one = _mm256_set1_ps(-1.0);
 103     __m256           dummy_mask,cutoff_mask;
 104     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 105     __m256           one     = _mm256_set1_ps(1.0);
 106     __m256           two     = _mm256_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121     vdwgridparam     = fr->ljpme_c6grid;
 122     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 123     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 124     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130     j_coord_offsetC = 0;
 131     j_coord_offsetD = 0;
 132     j_coord_offsetE = 0;
 133     j_coord_offsetF = 0;
 134     j_coord_offsetG = 0;
 135     j_coord_offsetH = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 161
 162         fix0             = _mm256_setzero_ps();
 163         fiy0             = _mm256_setzero_ps();
 164         fiz0             = _mm256_setzero_ps();
 165
 166         /* Load parameters for i particles */
 167         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 168         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 169
 170         /* Reset potential sums */
 171         vvdwsum          = _mm256_setzero_ps();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             jnrC             = jjnr[jidx+2];
 181             jnrD             = jjnr[jidx+3];
 182             jnrE             = jjnr[jidx+4];
 183             jnrF             = jjnr[jidx+5];
 184             jnrG             = jjnr[jidx+6];
 185             jnrH             = jjnr[jidx+7];
 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             j_coord_offsetE  = DIM*jnrE;
 191             j_coord_offsetF  = DIM*jnrF;
 192             j_coord_offsetG  = DIM*jnrG;
 193             j_coord_offsetH  = DIM*jnrH;
 194
 195             /* load j atom coordinates */
 196             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 197                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 198                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 199                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 200                                                  &jx0,&jy0,&jz0);
 201
 202             /* Calculate displacement vector */
 203             dx00             = _mm256_sub_ps(ix0,jx0);
 204             dy00             = _mm256_sub_ps(iy0,jy0);
 205             dz00             = _mm256_sub_ps(iz0,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 209
 210             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 211
 212             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 213
 214             /* Load parameters for j particles */
 215             vdwjidx0A        = 2*vdwtype[jnrA+0];
 216             vdwjidx0B        = 2*vdwtype[jnrB+0];
 217             vdwjidx0C        = 2*vdwtype[jnrC+0];
 218             vdwjidx0D        = 2*vdwtype[jnrD+0];
 219             vdwjidx0E        = 2*vdwtype[jnrE+0];
 220             vdwjidx0F        = 2*vdwtype[jnrF+0];
 221             vdwjidx0G        = 2*vdwtype[jnrG+0];
 222             vdwjidx0H        = 2*vdwtype[jnrH+0];
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             r00              = _mm256_mul_ps(rsq00,rinv00);
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 232                                             vdwioffsetptr0+vdwjidx0B,
 233                                             vdwioffsetptr0+vdwjidx0C,
 234                                             vdwioffsetptr0+vdwjidx0D,
 235                                             vdwioffsetptr0+vdwjidx0E,
 236                                             vdwioffsetptr0+vdwjidx0F,
 237                                             vdwioffsetptr0+vdwjidx0G,
 238                                             vdwioffsetptr0+vdwjidx0H,
 239                                             &c6_00,&c12_00);
 240
 241             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 242                                                                   vdwgridioffsetptr0+vdwjidx0B,
 243                                                                   vdwgridioffsetptr0+vdwjidx0C,
 244                                                                   vdwgridioffsetptr0+vdwjidx0D,
 245                                                                   vdwgridioffsetptr0+vdwjidx0E,
 246                                                                   vdwgridioffsetptr0+vdwjidx0F,
 247                                                                   vdwgridioffsetptr0+vdwjidx0G,
 248                                                                   vdwgridioffsetptr0+vdwjidx0H);
 249
 250             /* Analytical LJ-PME */
 251             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 252             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 253             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 254             exponent         = gmx_simd_exp_r(ewcljrsq);
 255             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 256             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 257             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 258             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 259             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 260             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 261             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 262             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);
 263
 264             /* Update potential sum for this i atom from the interaction with this j atom. */
 265             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 266
 267             fscal            = fvdw;
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = _mm256_mul_ps(fscal,dx00);
 271             ty               = _mm256_mul_ps(fscal,dy00);
 272             tz               = _mm256_mul_ps(fscal,dz00);
 273
 274             /* Update vectorial force */
 275             fix0             = _mm256_add_ps(fix0,tx);
 276             fiy0             = _mm256_add_ps(fiy0,ty);
 277             fiz0             = _mm256_add_ps(fiz0,tz);
 278
 279             fjptrA             = f+j_coord_offsetA;
 280             fjptrB             = f+j_coord_offsetB;
 281             fjptrC             = f+j_coord_offsetC;
 282             fjptrD             = f+j_coord_offsetD;
 283             fjptrE             = f+j_coord_offsetE;
 284             fjptrF             = f+j_coord_offsetF;
 285             fjptrG             = f+j_coord_offsetG;
 286             fjptrH             = f+j_coord_offsetH;
 287             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 288
 289             /* Inner loop uses 51 flops */
 290         }
 291
 292         if(jidx<j_index_end)
 293         {
 294
 295             /* Get j neighbor index, and coordinate index */
 296             jnrlistA         = jjnr[jidx];
 297             jnrlistB         = jjnr[jidx+1];
 298             jnrlistC         = jjnr[jidx+2];
 299             jnrlistD         = jjnr[jidx+3];
 300             jnrlistE         = jjnr[jidx+4];
 301             jnrlistF         = jjnr[jidx+5];
 302             jnrlistG         = jjnr[jidx+6];
 303             jnrlistH         = jjnr[jidx+7];
 304             /* Sign of each element will be negative for non-real atoms.
 305              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 306              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 307              */
 308             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 309                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 310
 311             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 312             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 313             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 314             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 315             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 316             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 317             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 318             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 319             j_coord_offsetA  = DIM*jnrA;
 320             j_coord_offsetB  = DIM*jnrB;
 321             j_coord_offsetC  = DIM*jnrC;
 322             j_coord_offsetD  = DIM*jnrD;
 323             j_coord_offsetE  = DIM*jnrE;
 324             j_coord_offsetF  = DIM*jnrF;
 325             j_coord_offsetG  = DIM*jnrG;
 326             j_coord_offsetH  = DIM*jnrH;
 327
 328             /* load j atom coordinates */
 329             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 330                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 331                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 332                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 333                                                  &jx0,&jy0,&jz0);
 334
 335             /* Calculate displacement vector */
 336             dx00             = _mm256_sub_ps(ix0,jx0);
 337             dy00             = _mm256_sub_ps(iy0,jy0);
 338             dz00             = _mm256_sub_ps(iz0,jz0);
 339
 340             /* Calculate squared distance and things based on it */
 341             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 342
 343             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 344
 345             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 346
 347             /* Load parameters for j particles */
 348             vdwjidx0A        = 2*vdwtype[jnrA+0];
 349             vdwjidx0B        = 2*vdwtype[jnrB+0];
 350             vdwjidx0C        = 2*vdwtype[jnrC+0];
 351             vdwjidx0D        = 2*vdwtype[jnrD+0];
 352             vdwjidx0E        = 2*vdwtype[jnrE+0];
 353             vdwjidx0F        = 2*vdwtype[jnrF+0];
 354             vdwjidx0G        = 2*vdwtype[jnrG+0];
 355             vdwjidx0H        = 2*vdwtype[jnrH+0];
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             r00              = _mm256_mul_ps(rsq00,rinv00);
 362             r00              = _mm256_andnot_ps(dummy_mask,r00);
 363
 364             /* Compute parameters for interactions between i and j atoms */
 365             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 366                                             vdwioffsetptr0+vdwjidx0B,
 367                                             vdwioffsetptr0+vdwjidx0C,
 368                                             vdwioffsetptr0+vdwjidx0D,
 369                                             vdwioffsetptr0+vdwjidx0E,
 370                                             vdwioffsetptr0+vdwjidx0F,
 371                                             vdwioffsetptr0+vdwjidx0G,
 372                                             vdwioffsetptr0+vdwjidx0H,
 373                                             &c6_00,&c12_00);
 374
 375             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 376                                                                   vdwgridioffsetptr0+vdwjidx0B,
 377                                                                   vdwgridioffsetptr0+vdwjidx0C,
 378                                                                   vdwgridioffsetptr0+vdwjidx0D,
 379                                                                   vdwgridioffsetptr0+vdwjidx0E,
 380                                                                   vdwgridioffsetptr0+vdwjidx0F,
 381                                                                   vdwgridioffsetptr0+vdwjidx0G,
 382                                                                   vdwgridioffsetptr0+vdwjidx0H);
 383
 384             /* Analytical LJ-PME */
 385             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 386             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 387             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 388             exponent         = gmx_simd_exp_r(ewcljrsq);
 389             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 390             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 391             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 392             vvdw6            = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
 393             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 394             vvdw             = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
 395             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 396             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);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 400             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 401
 402             fscal            = fvdw;
 403
 404             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm256_mul_ps(fscal,dx00);
 408             ty               = _mm256_mul_ps(fscal,dy00);
 409             tz               = _mm256_mul_ps(fscal,dz00);
 410
 411             /* Update vectorial force */
 412             fix0             = _mm256_add_ps(fix0,tx);
 413             fiy0             = _mm256_add_ps(fiy0,ty);
 414             fiz0             = _mm256_add_ps(fiz0,tz);
 415
 416             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 417             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 418             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 419             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 420             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 421             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 422             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 423             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 424             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 425
 426             /* Inner loop uses 52 flops */
 427         }
 428
 429         /* End of innermost loop */
 430
 431         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 432                                                  f+i_coord_offset,fshift+i_shift_offset);
 433
 434         ggid                        = gid[iidx];
 435         /* Update potential energies */
 436         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 437
 438         /* Increment number of inner iterations */
 439         inneriter                  += j_index_end - j_index_start;
 440
 441         /* Outer loop uses 7 flops */
 442     }
 443
 444     /* Increment number of outer iterations */
 445     outeriter        += nri;
 446
 447     /* Update outer/inner flops */
 448
 449     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*52);
 450 }
 451 /*
 452  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_avx_256_single
 453  * Electrostatics interaction: None
 454  * VdW interaction:            LJEwald
 455  * Geometry:                   Particle-Particle
 456  * Calculate force/pot:        Force
 457  */
 458 void
 459 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_avx_256_single
 460                     (t_nblist                    * gmx_restrict       nlist,
 461                      rvec                        * gmx_restrict          xx,
 462                      rvec                        * gmx_restrict          ff,
 463                      t_forcerec                  * gmx_restrict          fr,
 464                      t_mdatoms                   * gmx_restrict     mdatoms,
 465                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 466                      t_nrnb                      * gmx_restrict        nrnb)
 467 {
 468     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 469      * just 0 for non-waters.
 470      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 471      * jnr indices corresponding to data put in the four positions in the SIMD register.
 472      */
 473     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 474     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 475     int              jnrA,jnrB,jnrC,jnrD;
 476     int              jnrE,jnrF,jnrG,jnrH;
 477     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 478     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 479     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 480     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 481     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 482     real             rcutoff_scalar;
 483     real             *shiftvec,*fshift,*x,*f;
 484     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 485     real             scratch[4*DIM];
 486     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 487     real *           vdwioffsetptr0;
 488     real *           vdwgridioffsetptr0;
 489     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 490     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 491     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 492     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 493     int              nvdwtype;
 494     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 495     int              *vdwtype;
 496     real             *vdwparam;
 497     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 498     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 499     __m256           c6grid_00;
 500     real             *vdwgridparam;
 501     __m256           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 502     __m256           one_half  = _mm256_set1_ps(0.5);
 503     __m256           minus_one = _mm256_set1_ps(-1.0);
 504     __m256           dummy_mask,cutoff_mask;
 505     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 506     __m256           one     = _mm256_set1_ps(1.0);
 507     __m256           two     = _mm256_set1_ps(2.0);
 508     x                = xx[0];
 509     f                = ff[0];
 510
 511     nri              = nlist->nri;
 512     iinr             = nlist->iinr;
 513     jindex           = nlist->jindex;
 514     jjnr             = nlist->jjnr;
 515     shiftidx         = nlist->shift;
 516     gid              = nlist->gid;
 517     shiftvec         = fr->shift_vec[0];
 518     fshift           = fr->fshift[0];
 519     nvdwtype         = fr->ntype;
 520     vdwparam         = fr->nbfp;
 521     vdwtype          = mdatoms->typeA;
 522     vdwgridparam     = fr->ljpme_c6grid;
 523     sh_lj_ewald      = _mm256_set1_ps(fr->ic->sh_lj_ewald);
 524     ewclj            = _mm256_set1_ps(fr->ewaldcoeff_lj);
 525     ewclj2           = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
 526
 527     /* Avoid stupid compiler warnings */
 528     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 529     j_coord_offsetA = 0;
 530     j_coord_offsetB = 0;
 531     j_coord_offsetC = 0;
 532     j_coord_offsetD = 0;
 533     j_coord_offsetE = 0;
 534     j_coord_offsetF = 0;
 535     j_coord_offsetG = 0;
 536     j_coord_offsetH = 0;
 537
 538     outeriter        = 0;
 539     inneriter        = 0;
 540
 541     for(iidx=0;iidx<4*DIM;iidx++)
 542     {
 543         scratch[iidx] = 0.0;
 544     }
 545
 546     /* Start outer loop over neighborlists */
 547     for(iidx=0; iidx<nri; iidx++)
 548     {
 549         /* Load shift vector for this list */
 550         i_shift_offset   = DIM*shiftidx[iidx];
 551
 552         /* Load limits for loop over neighbors */
 553         j_index_start    = jindex[iidx];
 554         j_index_end      = jindex[iidx+1];
 555
 556         /* Get outer coordinate index */
 557         inr              = iinr[iidx];
 558         i_coord_offset   = DIM*inr;
 559
 560         /* Load i particle coords and add shift vector */
 561         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 562
 563         fix0             = _mm256_setzero_ps();
 564         fiy0             = _mm256_setzero_ps();
 565         fiz0             = _mm256_setzero_ps();
 566
 567         /* Load parameters for i particles */
 568         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 569         vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
 570
 571         /* Start inner kernel loop */
 572         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 573         {
 574
 575             /* Get j neighbor index, and coordinate index */
 576             jnrA             = jjnr[jidx];
 577             jnrB             = jjnr[jidx+1];
 578             jnrC             = jjnr[jidx+2];
 579             jnrD             = jjnr[jidx+3];
 580             jnrE             = jjnr[jidx+4];
 581             jnrF             = jjnr[jidx+5];
 582             jnrG             = jjnr[jidx+6];
 583             jnrH             = jjnr[jidx+7];
 584             j_coord_offsetA  = DIM*jnrA;
 585             j_coord_offsetB  = DIM*jnrB;
 586             j_coord_offsetC  = DIM*jnrC;
 587             j_coord_offsetD  = DIM*jnrD;
 588             j_coord_offsetE  = DIM*jnrE;
 589             j_coord_offsetF  = DIM*jnrF;
 590             j_coord_offsetG  = DIM*jnrG;
 591             j_coord_offsetH  = DIM*jnrH;
 592
 593             /* load j atom coordinates */
 594             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 595                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 596                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 597                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 598                                                  &jx0,&jy0,&jz0);
 599
 600             /* Calculate displacement vector */
 601             dx00             = _mm256_sub_ps(ix0,jx0);
 602             dy00             = _mm256_sub_ps(iy0,jy0);
 603             dz00             = _mm256_sub_ps(iz0,jz0);
 604
 605             /* Calculate squared distance and things based on it */
 606             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 607
 608             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 609
 610             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 611
 612             /* Load parameters for j particles */
 613             vdwjidx0A        = 2*vdwtype[jnrA+0];
 614             vdwjidx0B        = 2*vdwtype[jnrB+0];
 615             vdwjidx0C        = 2*vdwtype[jnrC+0];
 616             vdwjidx0D        = 2*vdwtype[jnrD+0];
 617             vdwjidx0E        = 2*vdwtype[jnrE+0];
 618             vdwjidx0F        = 2*vdwtype[jnrF+0];
 619             vdwjidx0G        = 2*vdwtype[jnrG+0];
 620             vdwjidx0H        = 2*vdwtype[jnrH+0];
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             r00              = _mm256_mul_ps(rsq00,rinv00);
 627
 628             /* Compute parameters for interactions between i and j atoms */
 629             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 630                                             vdwioffsetptr0+vdwjidx0B,
 631                                             vdwioffsetptr0+vdwjidx0C,
 632                                             vdwioffsetptr0+vdwjidx0D,
 633                                             vdwioffsetptr0+vdwjidx0E,
 634                                             vdwioffsetptr0+vdwjidx0F,
 635                                             vdwioffsetptr0+vdwjidx0G,
 636                                             vdwioffsetptr0+vdwjidx0H,
 637                                             &c6_00,&c12_00);
 638
 639             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 640                                                                   vdwgridioffsetptr0+vdwjidx0B,
 641                                                                   vdwgridioffsetptr0+vdwjidx0C,
 642                                                                   vdwgridioffsetptr0+vdwjidx0D,
 643                                                                   vdwgridioffsetptr0+vdwjidx0E,
 644                                                                   vdwgridioffsetptr0+vdwjidx0F,
 645                                                                   vdwgridioffsetptr0+vdwjidx0G,
 646                                                                   vdwgridioffsetptr0+vdwjidx0H);
 647
 648             /* Analytical LJ-PME */
 649             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 650             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 651             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 652             exponent         = gmx_simd_exp_r(ewcljrsq);
 653             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 654             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 655             /* f6A = 6 * C6grid * (1 - poly) */
 656             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 657             /* f6B = C6grid * exponent * beta^6 */
 658             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 659             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 660             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);
 661
 662             fscal            = fvdw;
 663
 664             /* Calculate temporary vectorial force */
 665             tx               = _mm256_mul_ps(fscal,dx00);
 666             ty               = _mm256_mul_ps(fscal,dy00);
 667             tz               = _mm256_mul_ps(fscal,dz00);
 668
 669             /* Update vectorial force */
 670             fix0             = _mm256_add_ps(fix0,tx);
 671             fiy0             = _mm256_add_ps(fiy0,ty);
 672             fiz0             = _mm256_add_ps(fiz0,tz);
 673
 674             fjptrA             = f+j_coord_offsetA;
 675             fjptrB             = f+j_coord_offsetB;
 676             fjptrC             = f+j_coord_offsetC;
 677             fjptrD             = f+j_coord_offsetD;
 678             fjptrE             = f+j_coord_offsetE;
 679             fjptrF             = f+j_coord_offsetF;
 680             fjptrG             = f+j_coord_offsetG;
 681             fjptrH             = f+j_coord_offsetH;
 682             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 683
 684             /* Inner loop uses 46 flops */
 685         }
 686
 687         if(jidx<j_index_end)
 688         {
 689
 690             /* Get j neighbor index, and coordinate index */
 691             jnrlistA         = jjnr[jidx];
 692             jnrlistB         = jjnr[jidx+1];
 693             jnrlistC         = jjnr[jidx+2];
 694             jnrlistD         = jjnr[jidx+3];
 695             jnrlistE         = jjnr[jidx+4];
 696             jnrlistF         = jjnr[jidx+5];
 697             jnrlistG         = jjnr[jidx+6];
 698             jnrlistH         = jjnr[jidx+7];
 699             /* Sign of each element will be negative for non-real atoms.
 700              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 701              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 702              */
 703             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 704                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 705
 706             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 707             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 708             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 709             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 710             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 711             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 712             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 713             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 714             j_coord_offsetA  = DIM*jnrA;
 715             j_coord_offsetB  = DIM*jnrB;
 716             j_coord_offsetC  = DIM*jnrC;
 717             j_coord_offsetD  = DIM*jnrD;
 718             j_coord_offsetE  = DIM*jnrE;
 719             j_coord_offsetF  = DIM*jnrF;
 720             j_coord_offsetG  = DIM*jnrG;
 721             j_coord_offsetH  = DIM*jnrH;
 722
 723             /* load j atom coordinates */
 724             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 725                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 726                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 727                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 728                                                  &jx0,&jy0,&jz0);
 729
 730             /* Calculate displacement vector */
 731             dx00             = _mm256_sub_ps(ix0,jx0);
 732             dy00             = _mm256_sub_ps(iy0,jy0);
 733             dz00             = _mm256_sub_ps(iz0,jz0);
 734
 735             /* Calculate squared distance and things based on it */
 736             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 737
 738             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 739
 740             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 741
 742             /* Load parameters for j particles */
 743             vdwjidx0A        = 2*vdwtype[jnrA+0];
 744             vdwjidx0B        = 2*vdwtype[jnrB+0];
 745             vdwjidx0C        = 2*vdwtype[jnrC+0];
 746             vdwjidx0D        = 2*vdwtype[jnrD+0];
 747             vdwjidx0E        = 2*vdwtype[jnrE+0];
 748             vdwjidx0F        = 2*vdwtype[jnrF+0];
 749             vdwjidx0G        = 2*vdwtype[jnrG+0];
 750             vdwjidx0H        = 2*vdwtype[jnrH+0];
 751
 752             /**************************
 753              * CALCULATE INTERACTIONS *
 754              **************************/
 755
 756             r00              = _mm256_mul_ps(rsq00,rinv00);
 757             r00              = _mm256_andnot_ps(dummy_mask,r00);
 758
 759             /* Compute parameters for interactions between i and j atoms */
 760             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 761                                             vdwioffsetptr0+vdwjidx0B,
 762                                             vdwioffsetptr0+vdwjidx0C,
 763                                             vdwioffsetptr0+vdwjidx0D,
 764                                             vdwioffsetptr0+vdwjidx0E,
 765                                             vdwioffsetptr0+vdwjidx0F,
 766                                             vdwioffsetptr0+vdwjidx0G,
 767                                             vdwioffsetptr0+vdwjidx0H,
 768                                             &c6_00,&c12_00);
 769
 770             c6grid_00       = gmx_mm256_load_8real_swizzle_ps(vdwgridioffsetptr0+vdwjidx0A,
 771                                                                   vdwgridioffsetptr0+vdwjidx0B,
 772                                                                   vdwgridioffsetptr0+vdwjidx0C,
 773                                                                   vdwgridioffsetptr0+vdwjidx0D,
 774                                                                   vdwgridioffsetptr0+vdwjidx0E,
 775                                                                   vdwgridioffsetptr0+vdwjidx0F,
 776                                                                   vdwgridioffsetptr0+vdwjidx0G,
 777                                                                   vdwgridioffsetptr0+vdwjidx0H);
 778
 779             /* Analytical LJ-PME */
 780             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 781             ewcljrsq         = _mm256_mul_ps(ewclj2,rsq00);
 782             ewclj6           = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
 783             exponent         = gmx_simd_exp_r(ewcljrsq);
 784             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 785             poly             = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 786             /* f6A = 6 * C6grid * (1 - poly) */
 787             f6A              = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
 788             /* f6B = C6grid * exponent * beta^6 */
 789             f6B              = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
 790             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 791             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);
 792
 793             fscal            = fvdw;
 794
 795             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = _mm256_mul_ps(fscal,dx00);
 799             ty               = _mm256_mul_ps(fscal,dy00);
 800             tz               = _mm256_mul_ps(fscal,dz00);
 801
 802             /* Update vectorial force */
 803             fix0             = _mm256_add_ps(fix0,tx);
 804             fiy0             = _mm256_add_ps(fiy0,ty);
 805             fiz0             = _mm256_add_ps(fiz0,tz);
 806
 807             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 808             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 809             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 810             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 811             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 812             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 813             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 814             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 815             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 816
 817             /* Inner loop uses 47 flops */
 818         }
 819
 820         /* End of innermost loop */
 821
 822         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 823                                                  f+i_coord_offset,fshift+i_shift_offset);
 824
 825         /* Increment number of inner iterations */
 826         inneriter                  += j_index_end - j_index_start;
 827
 828         /* Outer loop uses 6 flops */
 829     }
 830
 831     /* Increment number of outer iterations */
 832     outeriter        += nri;
 833
 834     /* Update outer/inner flops */
 835
 836     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*47);
 837 }