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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
  98     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
  99     __m256           dummy_mask,cutoff_mask;
 100     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 101     __m256           one     = _mm256_set1_ps(1.0);
 102     __m256           two     = _mm256_set1_ps(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm256_set1_ps(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     /* Avoid stupid compiler warnings */
 121     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 122     j_coord_offsetA = 0;
 123     j_coord_offsetB = 0;
 124     j_coord_offsetC = 0;
 125     j_coord_offsetD = 0;
 126     j_coord_offsetE = 0;
 127     j_coord_offsetF = 0;
 128     j_coord_offsetG = 0;
 129     j_coord_offsetH = 0;
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     for(iidx=0;iidx<4*DIM;iidx++)
 135     {
 136         scratch[iidx] = 0.0;
 137     }
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm256_setzero_ps();
 157         fiy0             = _mm256_setzero_ps();
 158         fiz0             = _mm256_setzero_ps();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 162         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm256_setzero_ps();
 166         vvdwsum          = _mm256_setzero_ps();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             jnrC             = jjnr[jidx+2];
 176             jnrD             = jjnr[jidx+3];
 177             jnrE             = jjnr[jidx+4];
 178             jnrF             = jjnr[jidx+5];
 179             jnrG             = jjnr[jidx+6];
 180             jnrH             = jjnr[jidx+7];
 181             j_coord_offsetA  = DIM*jnrA;
 182             j_coord_offsetB  = DIM*jnrB;
 183             j_coord_offsetC  = DIM*jnrC;
 184             j_coord_offsetD  = DIM*jnrD;
 185             j_coord_offsetE  = DIM*jnrE;
 186             j_coord_offsetF  = DIM*jnrF;
 187             j_coord_offsetG  = DIM*jnrG;
 188             j_coord_offsetH  = DIM*jnrH;
 189
 190             /* load j atom coordinates */
 191             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 193                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 194                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 195                                                  &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx00             = _mm256_sub_ps(ix0,jx0);
 199             dy00             = _mm256_sub_ps(iy0,jy0);
 200             dz00             = _mm256_sub_ps(iz0,jz0);
 201
 202             /* Calculate squared distance and things based on it */
 203             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 204
 205             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 206
 207             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                                  charge+jnrC+0,charge+jnrD+0,
 212                                                                  charge+jnrE+0,charge+jnrF+0,
 213                                                                  charge+jnrG+0,charge+jnrH+0);
 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             /* Compute parameters for interactions between i and j atoms */
 228             qq00             = _mm256_mul_ps(iq0,jq0);
 229             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 230                                             vdwioffsetptr0+vdwjidx0B,
 231                                             vdwioffsetptr0+vdwjidx0C,
 232                                             vdwioffsetptr0+vdwjidx0D,
 233                                             vdwioffsetptr0+vdwjidx0E,
 234                                             vdwioffsetptr0+vdwjidx0F,
 235                                             vdwioffsetptr0+vdwjidx0G,
 236                                             vdwioffsetptr0+vdwjidx0H,
 237                                             &c6_00,&c12_00);
 238
 239             /* COULOMB ELECTROSTATICS */
 240             velec            = _mm256_mul_ps(qq00,rinv00);
 241             felec            = _mm256_mul_ps(velec,rinvsq00);
 242
 243             /* LENNARD-JONES DISPERSION/REPULSION */
 244
 245             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 246             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 247             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 248             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 249             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 250
 251             /* Update potential sum for this i atom from the interaction with this j atom. */
 252             velecsum         = _mm256_add_ps(velecsum,velec);
 253             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 254
 255             fscal            = _mm256_add_ps(felec,fvdw);
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = _mm256_mul_ps(fscal,dx00);
 259             ty               = _mm256_mul_ps(fscal,dy00);
 260             tz               = _mm256_mul_ps(fscal,dz00);
 261
 262             /* Update vectorial force */
 263             fix0             = _mm256_add_ps(fix0,tx);
 264             fiy0             = _mm256_add_ps(fiy0,ty);
 265             fiz0             = _mm256_add_ps(fiz0,tz);
 266
 267             fjptrA             = f+j_coord_offsetA;
 268             fjptrB             = f+j_coord_offsetB;
 269             fjptrC             = f+j_coord_offsetC;
 270             fjptrD             = f+j_coord_offsetD;
 271             fjptrE             = f+j_coord_offsetE;
 272             fjptrF             = f+j_coord_offsetF;
 273             fjptrG             = f+j_coord_offsetG;
 274             fjptrH             = f+j_coord_offsetH;
 275             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 276
 277             /* Inner loop uses 39 flops */
 278         }
 279
 280         if(jidx<j_index_end)
 281         {
 282
 283             /* Get j neighbor index, and coordinate index */
 284             jnrlistA         = jjnr[jidx];
 285             jnrlistB         = jjnr[jidx+1];
 286             jnrlistC         = jjnr[jidx+2];
 287             jnrlistD         = jjnr[jidx+3];
 288             jnrlistE         = jjnr[jidx+4];
 289             jnrlistF         = jjnr[jidx+5];
 290             jnrlistG         = jjnr[jidx+6];
 291             jnrlistH         = jjnr[jidx+7];
 292             /* Sign of each element will be negative for non-real atoms.
 293              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 294              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 295              */
 296             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 297                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 298
 299             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 300             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 301             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 302             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 303             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 304             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 305             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 306             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 307             j_coord_offsetA  = DIM*jnrA;
 308             j_coord_offsetB  = DIM*jnrB;
 309             j_coord_offsetC  = DIM*jnrC;
 310             j_coord_offsetD  = DIM*jnrD;
 311             j_coord_offsetE  = DIM*jnrE;
 312             j_coord_offsetF  = DIM*jnrF;
 313             j_coord_offsetG  = DIM*jnrG;
 314             j_coord_offsetH  = DIM*jnrH;
 315
 316             /* load j atom coordinates */
 317             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 318                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 319                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 320                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 321                                                  &jx0,&jy0,&jz0);
 322
 323             /* Calculate displacement vector */
 324             dx00             = _mm256_sub_ps(ix0,jx0);
 325             dy00             = _mm256_sub_ps(iy0,jy0);
 326             dz00             = _mm256_sub_ps(iz0,jz0);
 327
 328             /* Calculate squared distance and things based on it */
 329             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 330
 331             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 332
 333             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 334
 335             /* Load parameters for j particles */
 336             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 337                                                                  charge+jnrC+0,charge+jnrD+0,
 338                                                                  charge+jnrE+0,charge+jnrF+0,
 339                                                                  charge+jnrG+0,charge+jnrH+0);
 340             vdwjidx0A        = 2*vdwtype[jnrA+0];
 341             vdwjidx0B        = 2*vdwtype[jnrB+0];
 342             vdwjidx0C        = 2*vdwtype[jnrC+0];
 343             vdwjidx0D        = 2*vdwtype[jnrD+0];
 344             vdwjidx0E        = 2*vdwtype[jnrE+0];
 345             vdwjidx0F        = 2*vdwtype[jnrF+0];
 346             vdwjidx0G        = 2*vdwtype[jnrG+0];
 347             vdwjidx0H        = 2*vdwtype[jnrH+0];
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             /* Compute parameters for interactions between i and j atoms */
 354             qq00             = _mm256_mul_ps(iq0,jq0);
 355             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 356                                             vdwioffsetptr0+vdwjidx0B,
 357                                             vdwioffsetptr0+vdwjidx0C,
 358                                             vdwioffsetptr0+vdwjidx0D,
 359                                             vdwioffsetptr0+vdwjidx0E,
 360                                             vdwioffsetptr0+vdwjidx0F,
 361                                             vdwioffsetptr0+vdwjidx0G,
 362                                             vdwioffsetptr0+vdwjidx0H,
 363                                             &c6_00,&c12_00);
 364
 365             /* COULOMB ELECTROSTATICS */
 366             velec            = _mm256_mul_ps(qq00,rinv00);
 367             felec            = _mm256_mul_ps(velec,rinvsq00);
 368
 369             /* LENNARD-JONES DISPERSION/REPULSION */
 370
 371             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 372             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 373             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 374             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 375             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velec            = _mm256_andnot_ps(dummy_mask,velec);
 379             velecsum         = _mm256_add_ps(velecsum,velec);
 380             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 381             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 382
 383             fscal            = _mm256_add_ps(felec,fvdw);
 384
 385             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 386
 387             /* Calculate temporary vectorial force */
 388             tx               = _mm256_mul_ps(fscal,dx00);
 389             ty               = _mm256_mul_ps(fscal,dy00);
 390             tz               = _mm256_mul_ps(fscal,dz00);
 391
 392             /* Update vectorial force */
 393             fix0             = _mm256_add_ps(fix0,tx);
 394             fiy0             = _mm256_add_ps(fiy0,ty);
 395             fiz0             = _mm256_add_ps(fiz0,tz);
 396
 397             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 398             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 399             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 400             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 401             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 402             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 403             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 404             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 405             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 406
 407             /* Inner loop uses 39 flops */
 408         }
 409
 410         /* End of innermost loop */
 411
 412         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 413                                                  f+i_coord_offset,fshift+i_shift_offset);
 414
 415         ggid                        = gid[iidx];
 416         /* Update potential energies */
 417         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 418         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 419
 420         /* Increment number of inner iterations */
 421         inneriter                  += j_index_end - j_index_start;
 422
 423         /* Outer loop uses 9 flops */
 424     }
 425
 426     /* Increment number of outer iterations */
 427     outeriter        += nri;
 428
 429     /* Update outer/inner flops */
 430
 431     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
 432 }
 433 /*
 434  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
 435  * Electrostatics interaction: Coulomb
 436  * VdW interaction:            LennardJones
 437  * Geometry:                   Particle-Particle
 438  * Calculate force/pot:        Force
 439  */
 440 void
 441 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
 442                     (t_nblist                    * gmx_restrict       nlist,
 443                      rvec                        * gmx_restrict          xx,
 444                      rvec                        * gmx_restrict          ff,
 445                      t_forcerec                  * gmx_restrict          fr,
 446                      t_mdatoms                   * gmx_restrict     mdatoms,
 447                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 448                      t_nrnb                      * gmx_restrict        nrnb)
 449 {
 450     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 451      * just 0 for non-waters.
 452      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 453      * jnr indices corresponding to data put in the four positions in the SIMD register.
 454      */
 455     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 456     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 457     int              jnrA,jnrB,jnrC,jnrD;
 458     int              jnrE,jnrF,jnrG,jnrH;
 459     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 460     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 461     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 462     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 463     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 464     real             rcutoff_scalar;
 465     real             *shiftvec,*fshift,*x,*f;
 466     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 467     real             scratch[4*DIM];
 468     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 469     real *           vdwioffsetptr0;
 470     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 471     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 472     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 473     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 474     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 475     real             *charge;
 476     int              nvdwtype;
 477     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 478     int              *vdwtype;
 479     real             *vdwparam;
 480     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 481     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 482     __m256           dummy_mask,cutoff_mask;
 483     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 484     __m256           one     = _mm256_set1_ps(1.0);
 485     __m256           two     = _mm256_set1_ps(2.0);
 486     x                = xx[0];
 487     f                = ff[0];
 488
 489     nri              = nlist->nri;
 490     iinr             = nlist->iinr;
 491     jindex           = nlist->jindex;
 492     jjnr             = nlist->jjnr;
 493     shiftidx         = nlist->shift;
 494     gid              = nlist->gid;
 495     shiftvec         = fr->shift_vec[0];
 496     fshift           = fr->fshift[0];
 497     facel            = _mm256_set1_ps(fr->epsfac);
 498     charge           = mdatoms->chargeA;
 499     nvdwtype         = fr->ntype;
 500     vdwparam         = fr->nbfp;
 501     vdwtype          = mdatoms->typeA;
 502
 503     /* Avoid stupid compiler warnings */
 504     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 505     j_coord_offsetA = 0;
 506     j_coord_offsetB = 0;
 507     j_coord_offsetC = 0;
 508     j_coord_offsetD = 0;
 509     j_coord_offsetE = 0;
 510     j_coord_offsetF = 0;
 511     j_coord_offsetG = 0;
 512     j_coord_offsetH = 0;
 513
 514     outeriter        = 0;
 515     inneriter        = 0;
 516
 517     for(iidx=0;iidx<4*DIM;iidx++)
 518     {
 519         scratch[iidx] = 0.0;
 520     }
 521
 522     /* Start outer loop over neighborlists */
 523     for(iidx=0; iidx<nri; iidx++)
 524     {
 525         /* Load shift vector for this list */
 526         i_shift_offset   = DIM*shiftidx[iidx];
 527
 528         /* Load limits for loop over neighbors */
 529         j_index_start    = jindex[iidx];
 530         j_index_end      = jindex[iidx+1];
 531
 532         /* Get outer coordinate index */
 533         inr              = iinr[iidx];
 534         i_coord_offset   = DIM*inr;
 535
 536         /* Load i particle coords and add shift vector */
 537         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 538
 539         fix0             = _mm256_setzero_ps();
 540         fiy0             = _mm256_setzero_ps();
 541         fiz0             = _mm256_setzero_ps();
 542
 543         /* Load parameters for i particles */
 544         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 545         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 546
 547         /* Start inner kernel loop */
 548         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 549         {
 550
 551             /* Get j neighbor index, and coordinate index */
 552             jnrA             = jjnr[jidx];
 553             jnrB             = jjnr[jidx+1];
 554             jnrC             = jjnr[jidx+2];
 555             jnrD             = jjnr[jidx+3];
 556             jnrE             = jjnr[jidx+4];
 557             jnrF             = jjnr[jidx+5];
 558             jnrG             = jjnr[jidx+6];
 559             jnrH             = jjnr[jidx+7];
 560             j_coord_offsetA  = DIM*jnrA;
 561             j_coord_offsetB  = DIM*jnrB;
 562             j_coord_offsetC  = DIM*jnrC;
 563             j_coord_offsetD  = DIM*jnrD;
 564             j_coord_offsetE  = DIM*jnrE;
 565             j_coord_offsetF  = DIM*jnrF;
 566             j_coord_offsetG  = DIM*jnrG;
 567             j_coord_offsetH  = DIM*jnrH;
 568
 569             /* load j atom coordinates */
 570             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 571                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 572                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 573                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 574                                                  &jx0,&jy0,&jz0);
 575
 576             /* Calculate displacement vector */
 577             dx00             = _mm256_sub_ps(ix0,jx0);
 578             dy00             = _mm256_sub_ps(iy0,jy0);
 579             dz00             = _mm256_sub_ps(iz0,jz0);
 580
 581             /* Calculate squared distance and things based on it */
 582             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 583
 584             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 585
 586             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 587
 588             /* Load parameters for j particles */
 589             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 590                                                                  charge+jnrC+0,charge+jnrD+0,
 591                                                                  charge+jnrE+0,charge+jnrF+0,
 592                                                                  charge+jnrG+0,charge+jnrH+0);
 593             vdwjidx0A        = 2*vdwtype[jnrA+0];
 594             vdwjidx0B        = 2*vdwtype[jnrB+0];
 595             vdwjidx0C        = 2*vdwtype[jnrC+0];
 596             vdwjidx0D        = 2*vdwtype[jnrD+0];
 597             vdwjidx0E        = 2*vdwtype[jnrE+0];
 598             vdwjidx0F        = 2*vdwtype[jnrF+0];
 599             vdwjidx0G        = 2*vdwtype[jnrG+0];
 600             vdwjidx0H        = 2*vdwtype[jnrH+0];
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             /* Compute parameters for interactions between i and j atoms */
 607             qq00             = _mm256_mul_ps(iq0,jq0);
 608             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 609                                             vdwioffsetptr0+vdwjidx0B,
 610                                             vdwioffsetptr0+vdwjidx0C,
 611                                             vdwioffsetptr0+vdwjidx0D,
 612                                             vdwioffsetptr0+vdwjidx0E,
 613                                             vdwioffsetptr0+vdwjidx0F,
 614                                             vdwioffsetptr0+vdwjidx0G,
 615                                             vdwioffsetptr0+vdwjidx0H,
 616                                             &c6_00,&c12_00);
 617
 618             /* COULOMB ELECTROSTATICS */
 619             velec            = _mm256_mul_ps(qq00,rinv00);
 620             felec            = _mm256_mul_ps(velec,rinvsq00);
 621
 622             /* LENNARD-JONES DISPERSION/REPULSION */
 623
 624             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 625             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 626
 627             fscal            = _mm256_add_ps(felec,fvdw);
 628
 629             /* Calculate temporary vectorial force */
 630             tx               = _mm256_mul_ps(fscal,dx00);
 631             ty               = _mm256_mul_ps(fscal,dy00);
 632             tz               = _mm256_mul_ps(fscal,dz00);
 633
 634             /* Update vectorial force */
 635             fix0             = _mm256_add_ps(fix0,tx);
 636             fiy0             = _mm256_add_ps(fiy0,ty);
 637             fiz0             = _mm256_add_ps(fiz0,tz);
 638
 639             fjptrA             = f+j_coord_offsetA;
 640             fjptrB             = f+j_coord_offsetB;
 641             fjptrC             = f+j_coord_offsetC;
 642             fjptrD             = f+j_coord_offsetD;
 643             fjptrE             = f+j_coord_offsetE;
 644             fjptrF             = f+j_coord_offsetF;
 645             fjptrG             = f+j_coord_offsetG;
 646             fjptrH             = f+j_coord_offsetH;
 647             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 648
 649             /* Inner loop uses 33 flops */
 650         }
 651
 652         if(jidx<j_index_end)
 653         {
 654
 655             /* Get j neighbor index, and coordinate index */
 656             jnrlistA         = jjnr[jidx];
 657             jnrlistB         = jjnr[jidx+1];
 658             jnrlistC         = jjnr[jidx+2];
 659             jnrlistD         = jjnr[jidx+3];
 660             jnrlistE         = jjnr[jidx+4];
 661             jnrlistF         = jjnr[jidx+5];
 662             jnrlistG         = jjnr[jidx+6];
 663             jnrlistH         = jjnr[jidx+7];
 664             /* Sign of each element will be negative for non-real atoms.
 665              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 666              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 667              */
 668             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 669                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 670
 671             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 672             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 673             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 674             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 675             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 676             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 677             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 678             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681             j_coord_offsetC  = DIM*jnrC;
 682             j_coord_offsetD  = DIM*jnrD;
 683             j_coord_offsetE  = DIM*jnrE;
 684             j_coord_offsetF  = DIM*jnrF;
 685             j_coord_offsetG  = DIM*jnrG;
 686             j_coord_offsetH  = DIM*jnrH;
 687
 688             /* load j atom coordinates */
 689             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 690                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 691                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 692                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 693                                                  &jx0,&jy0,&jz0);
 694
 695             /* Calculate displacement vector */
 696             dx00             = _mm256_sub_ps(ix0,jx0);
 697             dy00             = _mm256_sub_ps(iy0,jy0);
 698             dz00             = _mm256_sub_ps(iz0,jz0);
 699
 700             /* Calculate squared distance and things based on it */
 701             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 702
 703             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 704
 705             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 706
 707             /* Load parameters for j particles */
 708             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 709                                                                  charge+jnrC+0,charge+jnrD+0,
 710                                                                  charge+jnrE+0,charge+jnrF+0,
 711                                                                  charge+jnrG+0,charge+jnrH+0);
 712             vdwjidx0A        = 2*vdwtype[jnrA+0];
 713             vdwjidx0B        = 2*vdwtype[jnrB+0];
 714             vdwjidx0C        = 2*vdwtype[jnrC+0];
 715             vdwjidx0D        = 2*vdwtype[jnrD+0];
 716             vdwjidx0E        = 2*vdwtype[jnrE+0];
 717             vdwjidx0F        = 2*vdwtype[jnrF+0];
 718             vdwjidx0G        = 2*vdwtype[jnrG+0];
 719             vdwjidx0H        = 2*vdwtype[jnrH+0];
 720
 721             /**************************
 722              * CALCULATE INTERACTIONS *
 723              **************************/
 724
 725             /* Compute parameters for interactions between i and j atoms */
 726             qq00             = _mm256_mul_ps(iq0,jq0);
 727             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 728                                             vdwioffsetptr0+vdwjidx0B,
 729                                             vdwioffsetptr0+vdwjidx0C,
 730                                             vdwioffsetptr0+vdwjidx0D,
 731                                             vdwioffsetptr0+vdwjidx0E,
 732                                             vdwioffsetptr0+vdwjidx0F,
 733                                             vdwioffsetptr0+vdwjidx0G,
 734                                             vdwioffsetptr0+vdwjidx0H,
 735                                             &c6_00,&c12_00);
 736
 737             /* COULOMB ELECTROSTATICS */
 738             velec            = _mm256_mul_ps(qq00,rinv00);
 739             felec            = _mm256_mul_ps(velec,rinvsq00);
 740
 741             /* LENNARD-JONES DISPERSION/REPULSION */
 742
 743             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 744             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 745
 746             fscal            = _mm256_add_ps(felec,fvdw);
 747
 748             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 749
 750             /* Calculate temporary vectorial force */
 751             tx               = _mm256_mul_ps(fscal,dx00);
 752             ty               = _mm256_mul_ps(fscal,dy00);
 753             tz               = _mm256_mul_ps(fscal,dz00);
 754
 755             /* Update vectorial force */
 756             fix0             = _mm256_add_ps(fix0,tx);
 757             fiy0             = _mm256_add_ps(fiy0,ty);
 758             fiz0             = _mm256_add_ps(fiz0,tz);
 759
 760             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 761             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 762             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 763             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 764             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 765             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 766             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 767             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 768             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 769
 770             /* Inner loop uses 33 flops */
 771         }
 772
 773         /* End of innermost loop */
 774
 775         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 776                                                  f+i_coord_offset,fshift+i_shift_offset);
 777
 778         /* Increment number of inner iterations */
 779         inneriter                  += j_index_end - j_index_start;
 780
 781         /* Outer loop uses 7 flops */
 782     }
 783
 784     /* Increment number of outer iterations */
 785     outeriter        += nri;
 786
 787     /* Update outer/inner flops */
 788
 789     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);
 790 }