src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecCoul_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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_256_single.h"
  50 #include "kernelutil_x86_avx_256_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrE,jnrF,jnrG,jnrH;
  78     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  79     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  80     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  81     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  82     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  83     real             rcutoff_scalar;
  84     real             *shiftvec,*fshift,*x,*f;
  85     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  86     real             scratch[4*DIM];
  87     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  88     real *           vdwioffsetptr0;
  89     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  91     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 100     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 101     __m256           dummy_mask,cutoff_mask;
 102     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 103     __m256           one     = _mm256_set1_ps(1.0);
 104     __m256           two     = _mm256_set1_ps(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm256_set1_ps(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     /* Avoid stupid compiler warnings */
 123     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 124     j_coord_offsetA = 0;
 125     j_coord_offsetB = 0;
 126     j_coord_offsetC = 0;
 127     j_coord_offsetD = 0;
 128     j_coord_offsetE = 0;
 129     j_coord_offsetF = 0;
 130     j_coord_offsetG = 0;
 131     j_coord_offsetH = 0;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     for(iidx=0;iidx<4*DIM;iidx++)
 137     {
 138         scratch[iidx] = 0.0;
 139     }
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 157
 158         fix0             = _mm256_setzero_ps();
 159         fiy0             = _mm256_setzero_ps();
 160         fiz0             = _mm256_setzero_ps();
 161
 162         /* Load parameters for i particles */
 163         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 164         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm256_setzero_ps();
 168         vvdwsum          = _mm256_setzero_ps();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             jnrC             = jjnr[jidx+2];
 178             jnrD             = jjnr[jidx+3];
 179             jnrE             = jjnr[jidx+4];
 180             jnrF             = jjnr[jidx+5];
 181             jnrG             = jjnr[jidx+6];
 182             jnrH             = jjnr[jidx+7];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185             j_coord_offsetC  = DIM*jnrC;
 186             j_coord_offsetD  = DIM*jnrD;
 187             j_coord_offsetE  = DIM*jnrE;
 188             j_coord_offsetF  = DIM*jnrF;
 189             j_coord_offsetG  = DIM*jnrG;
 190             j_coord_offsetH  = DIM*jnrH;
 191
 192             /* load j atom coordinates */
 193             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 195                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 196                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 197                                                  &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm256_sub_ps(ix0,jx0);
 201             dy00             = _mm256_sub_ps(iy0,jy0);
 202             dz00             = _mm256_sub_ps(iz0,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 206
 207             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 208
 209             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 213                                                                  charge+jnrC+0,charge+jnrD+0,
 214                                                                  charge+jnrE+0,charge+jnrF+0,
 215                                                                  charge+jnrG+0,charge+jnrH+0);
 216             vdwjidx0A        = 2*vdwtype[jnrA+0];
 217             vdwjidx0B        = 2*vdwtype[jnrB+0];
 218             vdwjidx0C        = 2*vdwtype[jnrC+0];
 219             vdwjidx0D        = 2*vdwtype[jnrD+0];
 220             vdwjidx0E        = 2*vdwtype[jnrE+0];
 221             vdwjidx0F        = 2*vdwtype[jnrF+0];
 222             vdwjidx0G        = 2*vdwtype[jnrG+0];
 223             vdwjidx0H        = 2*vdwtype[jnrH+0];
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             /* Compute parameters for interactions between i and j atoms */
 230             qq00             = _mm256_mul_ps(iq0,jq0);
 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             /* COULOMB ELECTROSTATICS */
 242             velec            = _mm256_mul_ps(qq00,rinv00);
 243             felec            = _mm256_mul_ps(velec,rinvsq00);
 244
 245             /* LENNARD-JONES DISPERSION/REPULSION */
 246
 247             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 248             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 249             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 250             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 251             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 252
 253             /* Update potential sum for this i atom from the interaction with this j atom. */
 254             velecsum         = _mm256_add_ps(velecsum,velec);
 255             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 256
 257             fscal            = _mm256_add_ps(felec,fvdw);
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = _mm256_mul_ps(fscal,dx00);
 261             ty               = _mm256_mul_ps(fscal,dy00);
 262             tz               = _mm256_mul_ps(fscal,dz00);
 263
 264             /* Update vectorial force */
 265             fix0             = _mm256_add_ps(fix0,tx);
 266             fiy0             = _mm256_add_ps(fiy0,ty);
 267             fiz0             = _mm256_add_ps(fiz0,tz);
 268
 269             fjptrA             = f+j_coord_offsetA;
 270             fjptrB             = f+j_coord_offsetB;
 271             fjptrC             = f+j_coord_offsetC;
 272             fjptrD             = f+j_coord_offsetD;
 273             fjptrE             = f+j_coord_offsetE;
 274             fjptrF             = f+j_coord_offsetF;
 275             fjptrG             = f+j_coord_offsetG;
 276             fjptrH             = f+j_coord_offsetH;
 277             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 278
 279             /* Inner loop uses 39 flops */
 280         }
 281
 282         if(jidx<j_index_end)
 283         {
 284
 285             /* Get j neighbor index, and coordinate index */
 286             jnrlistA         = jjnr[jidx];
 287             jnrlistB         = jjnr[jidx+1];
 288             jnrlistC         = jjnr[jidx+2];
 289             jnrlistD         = jjnr[jidx+3];
 290             jnrlistE         = jjnr[jidx+4];
 291             jnrlistF         = jjnr[jidx+5];
 292             jnrlistG         = jjnr[jidx+6];
 293             jnrlistH         = jjnr[jidx+7];
 294             /* Sign of each element will be negative for non-real atoms.
 295              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 296              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 297              */
 298             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 299                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 300
 301             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 302             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 303             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 304             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 305             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 306             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 307             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 308             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 309             j_coord_offsetA  = DIM*jnrA;
 310             j_coord_offsetB  = DIM*jnrB;
 311             j_coord_offsetC  = DIM*jnrC;
 312             j_coord_offsetD  = DIM*jnrD;
 313             j_coord_offsetE  = DIM*jnrE;
 314             j_coord_offsetF  = DIM*jnrF;
 315             j_coord_offsetG  = DIM*jnrG;
 316             j_coord_offsetH  = DIM*jnrH;
 317
 318             /* load j atom coordinates */
 319             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 320                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 321                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 322                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 323                                                  &jx0,&jy0,&jz0);
 324
 325             /* Calculate displacement vector */
 326             dx00             = _mm256_sub_ps(ix0,jx0);
 327             dy00             = _mm256_sub_ps(iy0,jy0);
 328             dz00             = _mm256_sub_ps(iz0,jz0);
 329
 330             /* Calculate squared distance and things based on it */
 331             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 332
 333             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 334
 335             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 336
 337             /* Load parameters for j particles */
 338             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 339                                                                  charge+jnrC+0,charge+jnrD+0,
 340                                                                  charge+jnrE+0,charge+jnrF+0,
 341                                                                  charge+jnrG+0,charge+jnrH+0);
 342             vdwjidx0A        = 2*vdwtype[jnrA+0];
 343             vdwjidx0B        = 2*vdwtype[jnrB+0];
 344             vdwjidx0C        = 2*vdwtype[jnrC+0];
 345             vdwjidx0D        = 2*vdwtype[jnrD+0];
 346             vdwjidx0E        = 2*vdwtype[jnrE+0];
 347             vdwjidx0F        = 2*vdwtype[jnrF+0];
 348             vdwjidx0G        = 2*vdwtype[jnrG+0];
 349             vdwjidx0H        = 2*vdwtype[jnrH+0];
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             /* Compute parameters for interactions between i and j atoms */
 356             qq00             = _mm256_mul_ps(iq0,jq0);
 357             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 358                                             vdwioffsetptr0+vdwjidx0B,
 359                                             vdwioffsetptr0+vdwjidx0C,
 360                                             vdwioffsetptr0+vdwjidx0D,
 361                                             vdwioffsetptr0+vdwjidx0E,
 362                                             vdwioffsetptr0+vdwjidx0F,
 363                                             vdwioffsetptr0+vdwjidx0G,
 364                                             vdwioffsetptr0+vdwjidx0H,
 365                                             &c6_00,&c12_00);
 366
 367             /* COULOMB ELECTROSTATICS */
 368             velec            = _mm256_mul_ps(qq00,rinv00);
 369             felec            = _mm256_mul_ps(velec,rinvsq00);
 370
 371             /* LENNARD-JONES DISPERSION/REPULSION */
 372
 373             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 374             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 375             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 376             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 377             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 378
 379             /* Update potential sum for this i atom from the interaction with this j atom. */
 380             velec            = _mm256_andnot_ps(dummy_mask,velec);
 381             velecsum         = _mm256_add_ps(velecsum,velec);
 382             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 383             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 384
 385             fscal            = _mm256_add_ps(felec,fvdw);
 386
 387             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm256_mul_ps(fscal,dx00);
 391             ty               = _mm256_mul_ps(fscal,dy00);
 392             tz               = _mm256_mul_ps(fscal,dz00);
 393
 394             /* Update vectorial force */
 395             fix0             = _mm256_add_ps(fix0,tx);
 396             fiy0             = _mm256_add_ps(fiy0,ty);
 397             fiz0             = _mm256_add_ps(fiz0,tz);
 398
 399             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 400             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 401             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 402             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 403             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 404             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 405             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 406             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 407             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 408
 409             /* Inner loop uses 39 flops */
 410         }
 411
 412         /* End of innermost loop */
 413
 414         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 415                                                  f+i_coord_offset,fshift+i_shift_offset);
 416
 417         ggid                        = gid[iidx];
 418         /* Update potential energies */
 419         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 420         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 421
 422         /* Increment number of inner iterations */
 423         inneriter                  += j_index_end - j_index_start;
 424
 425         /* Outer loop uses 9 flops */
 426     }
 427
 428     /* Increment number of outer iterations */
 429     outeriter        += nri;
 430
 431     /* Update outer/inner flops */
 432
 433     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
 434 }
 435 /*
 436  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
 437  * Electrostatics interaction: Coulomb
 438  * VdW interaction:            LennardJones
 439  * Geometry:                   Particle-Particle
 440  * Calculate force/pot:        Force
 441  */
 442 void
 443 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
 444                     (t_nblist                    * gmx_restrict       nlist,
 445                      rvec                        * gmx_restrict          xx,
 446                      rvec                        * gmx_restrict          ff,
 447                      t_forcerec                  * gmx_restrict          fr,
 448                      t_mdatoms                   * gmx_restrict     mdatoms,
 449                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 450                      t_nrnb                      * gmx_restrict        nrnb)
 451 {
 452     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 453      * just 0 for non-waters.
 454      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 455      * jnr indices corresponding to data put in the four positions in the SIMD register.
 456      */
 457     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 458     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 459     int              jnrA,jnrB,jnrC,jnrD;
 460     int              jnrE,jnrF,jnrG,jnrH;
 461     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 462     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 463     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 464     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 465     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 466     real             rcutoff_scalar;
 467     real             *shiftvec,*fshift,*x,*f;
 468     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 469     real             scratch[4*DIM];
 470     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 471     real *           vdwioffsetptr0;
 472     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 473     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 474     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 475     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 476     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 477     real             *charge;
 478     int              nvdwtype;
 479     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 480     int              *vdwtype;
 481     real             *vdwparam;
 482     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 483     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 484     __m256           dummy_mask,cutoff_mask;
 485     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 486     __m256           one     = _mm256_set1_ps(1.0);
 487     __m256           two     = _mm256_set1_ps(2.0);
 488     x                = xx[0];
 489     f                = ff[0];
 490
 491     nri              = nlist->nri;
 492     iinr             = nlist->iinr;
 493     jindex           = nlist->jindex;
 494     jjnr             = nlist->jjnr;
 495     shiftidx         = nlist->shift;
 496     gid              = nlist->gid;
 497     shiftvec         = fr->shift_vec[0];
 498     fshift           = fr->fshift[0];
 499     facel            = _mm256_set1_ps(fr->epsfac);
 500     charge           = mdatoms->chargeA;
 501     nvdwtype         = fr->ntype;
 502     vdwparam         = fr->nbfp;
 503     vdwtype          = mdatoms->typeA;
 504
 505     /* Avoid stupid compiler warnings */
 506     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 507     j_coord_offsetA = 0;
 508     j_coord_offsetB = 0;
 509     j_coord_offsetC = 0;
 510     j_coord_offsetD = 0;
 511     j_coord_offsetE = 0;
 512     j_coord_offsetF = 0;
 513     j_coord_offsetG = 0;
 514     j_coord_offsetH = 0;
 515
 516     outeriter        = 0;
 517     inneriter        = 0;
 518
 519     for(iidx=0;iidx<4*DIM;iidx++)
 520     {
 521         scratch[iidx] = 0.0;
 522     }
 523
 524     /* Start outer loop over neighborlists */
 525     for(iidx=0; iidx<nri; iidx++)
 526     {
 527         /* Load shift vector for this list */
 528         i_shift_offset   = DIM*shiftidx[iidx];
 529
 530         /* Load limits for loop over neighbors */
 531         j_index_start    = jindex[iidx];
 532         j_index_end      = jindex[iidx+1];
 533
 534         /* Get outer coordinate index */
 535         inr              = iinr[iidx];
 536         i_coord_offset   = DIM*inr;
 537
 538         /* Load i particle coords and add shift vector */
 539         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 540
 541         fix0             = _mm256_setzero_ps();
 542         fiy0             = _mm256_setzero_ps();
 543         fiz0             = _mm256_setzero_ps();
 544
 545         /* Load parameters for i particles */
 546         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 547         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 548
 549         /* Start inner kernel loop */
 550         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 551         {
 552
 553             /* Get j neighbor index, and coordinate index */
 554             jnrA             = jjnr[jidx];
 555             jnrB             = jjnr[jidx+1];
 556             jnrC             = jjnr[jidx+2];
 557             jnrD             = jjnr[jidx+3];
 558             jnrE             = jjnr[jidx+4];
 559             jnrF             = jjnr[jidx+5];
 560             jnrG             = jjnr[jidx+6];
 561             jnrH             = jjnr[jidx+7];
 562             j_coord_offsetA  = DIM*jnrA;
 563             j_coord_offsetB  = DIM*jnrB;
 564             j_coord_offsetC  = DIM*jnrC;
 565             j_coord_offsetD  = DIM*jnrD;
 566             j_coord_offsetE  = DIM*jnrE;
 567             j_coord_offsetF  = DIM*jnrF;
 568             j_coord_offsetG  = DIM*jnrG;
 569             j_coord_offsetH  = DIM*jnrH;
 570
 571             /* load j atom coordinates */
 572             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 573                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 574                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 575                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 576                                                  &jx0,&jy0,&jz0);
 577
 578             /* Calculate displacement vector */
 579             dx00             = _mm256_sub_ps(ix0,jx0);
 580             dy00             = _mm256_sub_ps(iy0,jy0);
 581             dz00             = _mm256_sub_ps(iz0,jz0);
 582
 583             /* Calculate squared distance and things based on it */
 584             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 585
 586             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 587
 588             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 589
 590             /* Load parameters for j particles */
 591             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 592                                                                  charge+jnrC+0,charge+jnrD+0,
 593                                                                  charge+jnrE+0,charge+jnrF+0,
 594                                                                  charge+jnrG+0,charge+jnrH+0);
 595             vdwjidx0A        = 2*vdwtype[jnrA+0];
 596             vdwjidx0B        = 2*vdwtype[jnrB+0];
 597             vdwjidx0C        = 2*vdwtype[jnrC+0];
 598             vdwjidx0D        = 2*vdwtype[jnrD+0];
 599             vdwjidx0E        = 2*vdwtype[jnrE+0];
 600             vdwjidx0F        = 2*vdwtype[jnrF+0];
 601             vdwjidx0G        = 2*vdwtype[jnrG+0];
 602             vdwjidx0H        = 2*vdwtype[jnrH+0];
 603
 604             /**************************
 605              * CALCULATE INTERACTIONS *
 606              **************************/
 607
 608             /* Compute parameters for interactions between i and j atoms */
 609             qq00             = _mm256_mul_ps(iq0,jq0);
 610             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 611                                             vdwioffsetptr0+vdwjidx0B,
 612                                             vdwioffsetptr0+vdwjidx0C,
 613                                             vdwioffsetptr0+vdwjidx0D,
 614                                             vdwioffsetptr0+vdwjidx0E,
 615                                             vdwioffsetptr0+vdwjidx0F,
 616                                             vdwioffsetptr0+vdwjidx0G,
 617                                             vdwioffsetptr0+vdwjidx0H,
 618                                             &c6_00,&c12_00);
 619
 620             /* COULOMB ELECTROSTATICS */
 621             velec            = _mm256_mul_ps(qq00,rinv00);
 622             felec            = _mm256_mul_ps(velec,rinvsq00);
 623
 624             /* LENNARD-JONES DISPERSION/REPULSION */
 625
 626             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 627             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 628
 629             fscal            = _mm256_add_ps(felec,fvdw);
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = _mm256_mul_ps(fscal,dx00);
 633             ty               = _mm256_mul_ps(fscal,dy00);
 634             tz               = _mm256_mul_ps(fscal,dz00);
 635
 636             /* Update vectorial force */
 637             fix0             = _mm256_add_ps(fix0,tx);
 638             fiy0             = _mm256_add_ps(fiy0,ty);
 639             fiz0             = _mm256_add_ps(fiz0,tz);
 640
 641             fjptrA             = f+j_coord_offsetA;
 642             fjptrB             = f+j_coord_offsetB;
 643             fjptrC             = f+j_coord_offsetC;
 644             fjptrD             = f+j_coord_offsetD;
 645             fjptrE             = f+j_coord_offsetE;
 646             fjptrF             = f+j_coord_offsetF;
 647             fjptrG             = f+j_coord_offsetG;
 648             fjptrH             = f+j_coord_offsetH;
 649             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 650
 651             /* Inner loop uses 33 flops */
 652         }
 653
 654         if(jidx<j_index_end)
 655         {
 656
 657             /* Get j neighbor index, and coordinate index */
 658             jnrlistA         = jjnr[jidx];
 659             jnrlistB         = jjnr[jidx+1];
 660             jnrlistC         = jjnr[jidx+2];
 661             jnrlistD         = jjnr[jidx+3];
 662             jnrlistE         = jjnr[jidx+4];
 663             jnrlistF         = jjnr[jidx+5];
 664             jnrlistG         = jjnr[jidx+6];
 665             jnrlistH         = jjnr[jidx+7];
 666             /* Sign of each element will be negative for non-real atoms.
 667              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 668              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 669              */
 670             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 671                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 672
 673             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 674             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 675             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 676             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 677             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 678             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 679             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 680             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 681             j_coord_offsetA  = DIM*jnrA;
 682             j_coord_offsetB  = DIM*jnrB;
 683             j_coord_offsetC  = DIM*jnrC;
 684             j_coord_offsetD  = DIM*jnrD;
 685             j_coord_offsetE  = DIM*jnrE;
 686             j_coord_offsetF  = DIM*jnrF;
 687             j_coord_offsetG  = DIM*jnrG;
 688             j_coord_offsetH  = DIM*jnrH;
 689
 690             /* load j atom coordinates */
 691             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 692                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 693                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 694                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 695                                                  &jx0,&jy0,&jz0);
 696
 697             /* Calculate displacement vector */
 698             dx00             = _mm256_sub_ps(ix0,jx0);
 699             dy00             = _mm256_sub_ps(iy0,jy0);
 700             dz00             = _mm256_sub_ps(iz0,jz0);
 701
 702             /* Calculate squared distance and things based on it */
 703             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 704
 705             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 706
 707             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 708
 709             /* Load parameters for j particles */
 710             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 711                                                                  charge+jnrC+0,charge+jnrD+0,
 712                                                                  charge+jnrE+0,charge+jnrF+0,
 713                                                                  charge+jnrG+0,charge+jnrH+0);
 714             vdwjidx0A        = 2*vdwtype[jnrA+0];
 715             vdwjidx0B        = 2*vdwtype[jnrB+0];
 716             vdwjidx0C        = 2*vdwtype[jnrC+0];
 717             vdwjidx0D        = 2*vdwtype[jnrD+0];
 718             vdwjidx0E        = 2*vdwtype[jnrE+0];
 719             vdwjidx0F        = 2*vdwtype[jnrF+0];
 720             vdwjidx0G        = 2*vdwtype[jnrG+0];
 721             vdwjidx0H        = 2*vdwtype[jnrH+0];
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             /* Compute parameters for interactions between i and j atoms */
 728             qq00             = _mm256_mul_ps(iq0,jq0);
 729             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 730                                             vdwioffsetptr0+vdwjidx0B,
 731                                             vdwioffsetptr0+vdwjidx0C,
 732                                             vdwioffsetptr0+vdwjidx0D,
 733                                             vdwioffsetptr0+vdwjidx0E,
 734                                             vdwioffsetptr0+vdwjidx0F,
 735                                             vdwioffsetptr0+vdwjidx0G,
 736                                             vdwioffsetptr0+vdwjidx0H,
 737                                             &c6_00,&c12_00);
 738
 739             /* COULOMB ELECTROSTATICS */
 740             velec            = _mm256_mul_ps(qq00,rinv00);
 741             felec            = _mm256_mul_ps(velec,rinvsq00);
 742
 743             /* LENNARD-JONES DISPERSION/REPULSION */
 744
 745             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 746             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 747
 748             fscal            = _mm256_add_ps(felec,fvdw);
 749
 750             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 751
 752             /* Calculate temporary vectorial force */
 753             tx               = _mm256_mul_ps(fscal,dx00);
 754             ty               = _mm256_mul_ps(fscal,dy00);
 755             tz               = _mm256_mul_ps(fscal,dz00);
 756
 757             /* Update vectorial force */
 758             fix0             = _mm256_add_ps(fix0,tx);
 759             fiy0             = _mm256_add_ps(fiy0,ty);
 760             fiz0             = _mm256_add_ps(fiz0,tz);
 761
 762             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 763             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 764             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 765             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 766             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 767             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 768             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 769             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 770             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 771
 772             /* Inner loop uses 33 flops */
 773         }
 774
 775         /* End of innermost loop */
 776
 777         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 778                                                  f+i_coord_offset,fshift+i_shift_offset);
 779
 780         /* Increment number of inner iterations */
 781         inneriter                  += j_index_end - j_index_start;
 782
 783         /* Outer loop uses 7 flops */
 784     }
 785
 786     /* Increment number of outer iterations */
 787     outeriter        += nri;
 788
 789     /* Update outer/inner flops */
 790
 791     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);
 792 }