src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwLJ_GeomP1P1_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "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_ElecRF_VdwLJ_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_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     krf              = _mm256_set1_ps(fr->ic->k_rf);
 117     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 118     crf              = _mm256_set1_ps(fr->ic->c_rf);
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127     j_coord_offsetC = 0;
 128     j_coord_offsetD = 0;
 129     j_coord_offsetE = 0;
 130     j_coord_offsetF = 0;
 131     j_coord_offsetG = 0;
 132     j_coord_offsetH = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     for(iidx=0;iidx<4*DIM;iidx++)
 138     {
 139         scratch[iidx] = 0.0;
 140     }
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 158
 159         fix0             = _mm256_setzero_ps();
 160         fiy0             = _mm256_setzero_ps();
 161         fiz0             = _mm256_setzero_ps();
 162
 163         /* Load parameters for i particles */
 164         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 165         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 166
 167         /* Reset potential sums */
 168         velecsum         = _mm256_setzero_ps();
 169         vvdwsum          = _mm256_setzero_ps();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             jnrC             = jjnr[jidx+2];
 179             jnrD             = jjnr[jidx+3];
 180             jnrE             = jjnr[jidx+4];
 181             jnrF             = jjnr[jidx+5];
 182             jnrG             = jjnr[jidx+6];
 183             jnrH             = jjnr[jidx+7];
 184             j_coord_offsetA  = DIM*jnrA;
 185             j_coord_offsetB  = DIM*jnrB;
 186             j_coord_offsetC  = DIM*jnrC;
 187             j_coord_offsetD  = DIM*jnrD;
 188             j_coord_offsetE  = DIM*jnrE;
 189             j_coord_offsetF  = DIM*jnrF;
 190             j_coord_offsetG  = DIM*jnrG;
 191             j_coord_offsetH  = DIM*jnrH;
 192
 193             /* load j atom coordinates */
 194             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 195                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 196                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 197                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 198                                                  &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm256_sub_ps(ix0,jx0);
 202             dy00             = _mm256_sub_ps(iy0,jy0);
 203             dz00             = _mm256_sub_ps(iz0,jz0);
 204
 205             /* Calculate squared distance and things based on it */
 206             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 207
 208             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 209
 210             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 211
 212             /* Load parameters for j particles */
 213             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 214                                                                  charge+jnrC+0,charge+jnrD+0,
 215                                                                  charge+jnrE+0,charge+jnrF+0,
 216                                                                  charge+jnrG+0,charge+jnrH+0);
 217             vdwjidx0A        = 2*vdwtype[jnrA+0];
 218             vdwjidx0B        = 2*vdwtype[jnrB+0];
 219             vdwjidx0C        = 2*vdwtype[jnrC+0];
 220             vdwjidx0D        = 2*vdwtype[jnrD+0];
 221             vdwjidx0E        = 2*vdwtype[jnrE+0];
 222             vdwjidx0F        = 2*vdwtype[jnrF+0];
 223             vdwjidx0G        = 2*vdwtype[jnrG+0];
 224             vdwjidx0H        = 2*vdwtype[jnrH+0];
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             qq00             = _mm256_mul_ps(iq0,jq0);
 232             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 233                                             vdwioffsetptr0+vdwjidx0B,
 234                                             vdwioffsetptr0+vdwjidx0C,
 235                                             vdwioffsetptr0+vdwjidx0D,
 236                                             vdwioffsetptr0+vdwjidx0E,
 237                                             vdwioffsetptr0+vdwjidx0F,
 238                                             vdwioffsetptr0+vdwjidx0G,
 239                                             vdwioffsetptr0+vdwjidx0H,
 240                                             &c6_00,&c12_00);
 241
 242             /* REACTION-FIELD ELECTROSTATICS */
 243             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 244             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 245
 246             /* LENNARD-JONES DISPERSION/REPULSION */
 247
 248             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 249             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 250             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 251             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 252             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 253
 254             /* Update potential sum for this i atom from the interaction with this j atom. */
 255             velecsum         = _mm256_add_ps(velecsum,velec);
 256             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 257
 258             fscal            = _mm256_add_ps(felec,fvdw);
 259
 260             /* Calculate temporary vectorial force */
 261             tx               = _mm256_mul_ps(fscal,dx00);
 262             ty               = _mm256_mul_ps(fscal,dy00);
 263             tz               = _mm256_mul_ps(fscal,dz00);
 264
 265             /* Update vectorial force */
 266             fix0             = _mm256_add_ps(fix0,tx);
 267             fiy0             = _mm256_add_ps(fiy0,ty);
 268             fiz0             = _mm256_add_ps(fiz0,tz);
 269
 270             fjptrA             = f+j_coord_offsetA;
 271             fjptrB             = f+j_coord_offsetB;
 272             fjptrC             = f+j_coord_offsetC;
 273             fjptrD             = f+j_coord_offsetD;
 274             fjptrE             = f+j_coord_offsetE;
 275             fjptrF             = f+j_coord_offsetF;
 276             fjptrG             = f+j_coord_offsetG;
 277             fjptrH             = f+j_coord_offsetH;
 278             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 279
 280             /* Inner loop uses 44 flops */
 281         }
 282
 283         if(jidx<j_index_end)
 284         {
 285
 286             /* Get j neighbor index, and coordinate index */
 287             jnrlistA         = jjnr[jidx];
 288             jnrlistB         = jjnr[jidx+1];
 289             jnrlistC         = jjnr[jidx+2];
 290             jnrlistD         = jjnr[jidx+3];
 291             jnrlistE         = jjnr[jidx+4];
 292             jnrlistF         = jjnr[jidx+5];
 293             jnrlistG         = jjnr[jidx+6];
 294             jnrlistH         = jjnr[jidx+7];
 295             /* Sign of each element will be negative for non-real atoms.
 296              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 297              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 298              */
 299             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 300                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 301
 302             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 303             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 304             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 305             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 306             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 307             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 308             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 309             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 310             j_coord_offsetA  = DIM*jnrA;
 311             j_coord_offsetB  = DIM*jnrB;
 312             j_coord_offsetC  = DIM*jnrC;
 313             j_coord_offsetD  = DIM*jnrD;
 314             j_coord_offsetE  = DIM*jnrE;
 315             j_coord_offsetF  = DIM*jnrF;
 316             j_coord_offsetG  = DIM*jnrG;
 317             j_coord_offsetH  = DIM*jnrH;
 318
 319             /* load j atom coordinates */
 320             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 321                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 322                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 323                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 324                                                  &jx0,&jy0,&jz0);
 325
 326             /* Calculate displacement vector */
 327             dx00             = _mm256_sub_ps(ix0,jx0);
 328             dy00             = _mm256_sub_ps(iy0,jy0);
 329             dz00             = _mm256_sub_ps(iz0,jz0);
 330
 331             /* Calculate squared distance and things based on it */
 332             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 333
 334             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 335
 336             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 337
 338             /* Load parameters for j particles */
 339             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 340                                                                  charge+jnrC+0,charge+jnrD+0,
 341                                                                  charge+jnrE+0,charge+jnrF+0,
 342                                                                  charge+jnrG+0,charge+jnrH+0);
 343             vdwjidx0A        = 2*vdwtype[jnrA+0];
 344             vdwjidx0B        = 2*vdwtype[jnrB+0];
 345             vdwjidx0C        = 2*vdwtype[jnrC+0];
 346             vdwjidx0D        = 2*vdwtype[jnrD+0];
 347             vdwjidx0E        = 2*vdwtype[jnrE+0];
 348             vdwjidx0F        = 2*vdwtype[jnrF+0];
 349             vdwjidx0G        = 2*vdwtype[jnrG+0];
 350             vdwjidx0H        = 2*vdwtype[jnrH+0];
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             /* Compute parameters for interactions between i and j atoms */
 357             qq00             = _mm256_mul_ps(iq0,jq0);
 358             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 359                                             vdwioffsetptr0+vdwjidx0B,
 360                                             vdwioffsetptr0+vdwjidx0C,
 361                                             vdwioffsetptr0+vdwjidx0D,
 362                                             vdwioffsetptr0+vdwjidx0E,
 363                                             vdwioffsetptr0+vdwjidx0F,
 364                                             vdwioffsetptr0+vdwjidx0G,
 365                                             vdwioffsetptr0+vdwjidx0H,
 366                                             &c6_00,&c12_00);
 367
 368             /* REACTION-FIELD ELECTROSTATICS */
 369             velec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
 370             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 371
 372             /* LENNARD-JONES DISPERSION/REPULSION */
 373
 374             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 375             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 376             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 377             vvdw             = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
 378             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velec            = _mm256_andnot_ps(dummy_mask,velec);
 382             velecsum         = _mm256_add_ps(velecsum,velec);
 383             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 384             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 385
 386             fscal            = _mm256_add_ps(felec,fvdw);
 387
 388             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = _mm256_mul_ps(fscal,dx00);
 392             ty               = _mm256_mul_ps(fscal,dy00);
 393             tz               = _mm256_mul_ps(fscal,dz00);
 394
 395             /* Update vectorial force */
 396             fix0             = _mm256_add_ps(fix0,tx);
 397             fiy0             = _mm256_add_ps(fiy0,ty);
 398             fiz0             = _mm256_add_ps(fiz0,tz);
 399
 400             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 401             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 402             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 403             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 404             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 405             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 406             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 407             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 408             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 409
 410             /* Inner loop uses 44 flops */
 411         }
 412
 413         /* End of innermost loop */
 414
 415         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 416                                                  f+i_coord_offset,fshift+i_shift_offset);
 417
 418         ggid                        = gid[iidx];
 419         /* Update potential energies */
 420         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 421         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 422
 423         /* Increment number of inner iterations */
 424         inneriter                  += j_index_end - j_index_start;
 425
 426         /* Outer loop uses 9 flops */
 427     }
 428
 429     /* Increment number of outer iterations */
 430     outeriter        += nri;
 431
 432     /* Update outer/inner flops */
 433
 434     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
 435 }
 436 /*
 437  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_single
 438  * Electrostatics interaction: ReactionField
 439  * VdW interaction:            LennardJones
 440  * Geometry:                   Particle-Particle
 441  * Calculate force/pot:        Force
 442  */
 443 void
 444 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_single
 445                     (t_nblist                    * gmx_restrict       nlist,
 446                      rvec                        * gmx_restrict          xx,
 447                      rvec                        * gmx_restrict          ff,
 448                      t_forcerec                  * gmx_restrict          fr,
 449                      t_mdatoms                   * gmx_restrict     mdatoms,
 450                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 451                      t_nrnb                      * gmx_restrict        nrnb)
 452 {
 453     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 454      * just 0 for non-waters.
 455      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 456      * jnr indices corresponding to data put in the four positions in the SIMD register.
 457      */
 458     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 459     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 460     int              jnrA,jnrB,jnrC,jnrD;
 461     int              jnrE,jnrF,jnrG,jnrH;
 462     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 463     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 464     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 465     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 466     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 467     real             rcutoff_scalar;
 468     real             *shiftvec,*fshift,*x,*f;
 469     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 470     real             scratch[4*DIM];
 471     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 472     real *           vdwioffsetptr0;
 473     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 474     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 475     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 476     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 477     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 478     real             *charge;
 479     int              nvdwtype;
 480     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 481     int              *vdwtype;
 482     real             *vdwparam;
 483     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 484     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 485     __m256           dummy_mask,cutoff_mask;
 486     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 487     __m256           one     = _mm256_set1_ps(1.0);
 488     __m256           two     = _mm256_set1_ps(2.0);
 489     x                = xx[0];
 490     f                = ff[0];
 491
 492     nri              = nlist->nri;
 493     iinr             = nlist->iinr;
 494     jindex           = nlist->jindex;
 495     jjnr             = nlist->jjnr;
 496     shiftidx         = nlist->shift;
 497     gid              = nlist->gid;
 498     shiftvec         = fr->shift_vec[0];
 499     fshift           = fr->fshift[0];
 500     facel            = _mm256_set1_ps(fr->epsfac);
 501     charge           = mdatoms->chargeA;
 502     krf              = _mm256_set1_ps(fr->ic->k_rf);
 503     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 504     crf              = _mm256_set1_ps(fr->ic->c_rf);
 505     nvdwtype         = fr->ntype;
 506     vdwparam         = fr->nbfp;
 507     vdwtype          = mdatoms->typeA;
 508
 509     /* Avoid stupid compiler warnings */
 510     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 511     j_coord_offsetA = 0;
 512     j_coord_offsetB = 0;
 513     j_coord_offsetC = 0;
 514     j_coord_offsetD = 0;
 515     j_coord_offsetE = 0;
 516     j_coord_offsetF = 0;
 517     j_coord_offsetG = 0;
 518     j_coord_offsetH = 0;
 519
 520     outeriter        = 0;
 521     inneriter        = 0;
 522
 523     for(iidx=0;iidx<4*DIM;iidx++)
 524     {
 525         scratch[iidx] = 0.0;
 526     }
 527
 528     /* Start outer loop over neighborlists */
 529     for(iidx=0; iidx<nri; iidx++)
 530     {
 531         /* Load shift vector for this list */
 532         i_shift_offset   = DIM*shiftidx[iidx];
 533
 534         /* Load limits for loop over neighbors */
 535         j_index_start    = jindex[iidx];
 536         j_index_end      = jindex[iidx+1];
 537
 538         /* Get outer coordinate index */
 539         inr              = iinr[iidx];
 540         i_coord_offset   = DIM*inr;
 541
 542         /* Load i particle coords and add shift vector */
 543         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 544
 545         fix0             = _mm256_setzero_ps();
 546         fiy0             = _mm256_setzero_ps();
 547         fiz0             = _mm256_setzero_ps();
 548
 549         /* Load parameters for i particles */
 550         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 551         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 552
 553         /* Start inner kernel loop */
 554         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 555         {
 556
 557             /* Get j neighbor index, and coordinate index */
 558             jnrA             = jjnr[jidx];
 559             jnrB             = jjnr[jidx+1];
 560             jnrC             = jjnr[jidx+2];
 561             jnrD             = jjnr[jidx+3];
 562             jnrE             = jjnr[jidx+4];
 563             jnrF             = jjnr[jidx+5];
 564             jnrG             = jjnr[jidx+6];
 565             jnrH             = jjnr[jidx+7];
 566             j_coord_offsetA  = DIM*jnrA;
 567             j_coord_offsetB  = DIM*jnrB;
 568             j_coord_offsetC  = DIM*jnrC;
 569             j_coord_offsetD  = DIM*jnrD;
 570             j_coord_offsetE  = DIM*jnrE;
 571             j_coord_offsetF  = DIM*jnrF;
 572             j_coord_offsetG  = DIM*jnrG;
 573             j_coord_offsetH  = DIM*jnrH;
 574
 575             /* load j atom coordinates */
 576             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 577                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 578                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 579                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 580                                                  &jx0,&jy0,&jz0);
 581
 582             /* Calculate displacement vector */
 583             dx00             = _mm256_sub_ps(ix0,jx0);
 584             dy00             = _mm256_sub_ps(iy0,jy0);
 585             dz00             = _mm256_sub_ps(iz0,jz0);
 586
 587             /* Calculate squared distance and things based on it */
 588             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 589
 590             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 591
 592             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 593
 594             /* Load parameters for j particles */
 595             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 596                                                                  charge+jnrC+0,charge+jnrD+0,
 597                                                                  charge+jnrE+0,charge+jnrF+0,
 598                                                                  charge+jnrG+0,charge+jnrH+0);
 599             vdwjidx0A        = 2*vdwtype[jnrA+0];
 600             vdwjidx0B        = 2*vdwtype[jnrB+0];
 601             vdwjidx0C        = 2*vdwtype[jnrC+0];
 602             vdwjidx0D        = 2*vdwtype[jnrD+0];
 603             vdwjidx0E        = 2*vdwtype[jnrE+0];
 604             vdwjidx0F        = 2*vdwtype[jnrF+0];
 605             vdwjidx0G        = 2*vdwtype[jnrG+0];
 606             vdwjidx0H        = 2*vdwtype[jnrH+0];
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             /* Compute parameters for interactions between i and j atoms */
 613             qq00             = _mm256_mul_ps(iq0,jq0);
 614             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 615                                             vdwioffsetptr0+vdwjidx0B,
 616                                             vdwioffsetptr0+vdwjidx0C,
 617                                             vdwioffsetptr0+vdwjidx0D,
 618                                             vdwioffsetptr0+vdwjidx0E,
 619                                             vdwioffsetptr0+vdwjidx0F,
 620                                             vdwioffsetptr0+vdwjidx0G,
 621                                             vdwioffsetptr0+vdwjidx0H,
 622                                             &c6_00,&c12_00);
 623
 624             /* REACTION-FIELD ELECTROSTATICS */
 625             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 626
 627             /* LENNARD-JONES DISPERSION/REPULSION */
 628
 629             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 630             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 631
 632             fscal            = _mm256_add_ps(felec,fvdw);
 633
 634             /* Calculate temporary vectorial force */
 635             tx               = _mm256_mul_ps(fscal,dx00);
 636             ty               = _mm256_mul_ps(fscal,dy00);
 637             tz               = _mm256_mul_ps(fscal,dz00);
 638
 639             /* Update vectorial force */
 640             fix0             = _mm256_add_ps(fix0,tx);
 641             fiy0             = _mm256_add_ps(fiy0,ty);
 642             fiz0             = _mm256_add_ps(fiz0,tz);
 643
 644             fjptrA             = f+j_coord_offsetA;
 645             fjptrB             = f+j_coord_offsetB;
 646             fjptrC             = f+j_coord_offsetC;
 647             fjptrD             = f+j_coord_offsetD;
 648             fjptrE             = f+j_coord_offsetE;
 649             fjptrF             = f+j_coord_offsetF;
 650             fjptrG             = f+j_coord_offsetG;
 651             fjptrH             = f+j_coord_offsetH;
 652             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 653
 654             /* Inner loop uses 34 flops */
 655         }
 656
 657         if(jidx<j_index_end)
 658         {
 659
 660             /* Get j neighbor index, and coordinate index */
 661             jnrlistA         = jjnr[jidx];
 662             jnrlistB         = jjnr[jidx+1];
 663             jnrlistC         = jjnr[jidx+2];
 664             jnrlistD         = jjnr[jidx+3];
 665             jnrlistE         = jjnr[jidx+4];
 666             jnrlistF         = jjnr[jidx+5];
 667             jnrlistG         = jjnr[jidx+6];
 668             jnrlistH         = jjnr[jidx+7];
 669             /* Sign of each element will be negative for non-real atoms.
 670              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 671              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 672              */
 673             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 674                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 675
 676             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 677             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 678             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 679             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 680             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 681             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 682             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 683             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 684             j_coord_offsetA  = DIM*jnrA;
 685             j_coord_offsetB  = DIM*jnrB;
 686             j_coord_offsetC  = DIM*jnrC;
 687             j_coord_offsetD  = DIM*jnrD;
 688             j_coord_offsetE  = DIM*jnrE;
 689             j_coord_offsetF  = DIM*jnrF;
 690             j_coord_offsetG  = DIM*jnrG;
 691             j_coord_offsetH  = DIM*jnrH;
 692
 693             /* load j atom coordinates */
 694             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 695                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 696                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 697                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 698                                                  &jx0,&jy0,&jz0);
 699
 700             /* Calculate displacement vector */
 701             dx00             = _mm256_sub_ps(ix0,jx0);
 702             dy00             = _mm256_sub_ps(iy0,jy0);
 703             dz00             = _mm256_sub_ps(iz0,jz0);
 704
 705             /* Calculate squared distance and things based on it */
 706             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 707
 708             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 709
 710             rinvsq00         = _mm256_mul_ps(rinv00,rinv00);
 711
 712             /* Load parameters for j particles */
 713             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 714                                                                  charge+jnrC+0,charge+jnrD+0,
 715                                                                  charge+jnrE+0,charge+jnrF+0,
 716                                                                  charge+jnrG+0,charge+jnrH+0);
 717             vdwjidx0A        = 2*vdwtype[jnrA+0];
 718             vdwjidx0B        = 2*vdwtype[jnrB+0];
 719             vdwjidx0C        = 2*vdwtype[jnrC+0];
 720             vdwjidx0D        = 2*vdwtype[jnrD+0];
 721             vdwjidx0E        = 2*vdwtype[jnrE+0];
 722             vdwjidx0F        = 2*vdwtype[jnrF+0];
 723             vdwjidx0G        = 2*vdwtype[jnrG+0];
 724             vdwjidx0H        = 2*vdwtype[jnrH+0];
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             /* Compute parameters for interactions between i and j atoms */
 731             qq00             = _mm256_mul_ps(iq0,jq0);
 732             gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
 733                                             vdwioffsetptr0+vdwjidx0B,
 734                                             vdwioffsetptr0+vdwjidx0C,
 735                                             vdwioffsetptr0+vdwjidx0D,
 736                                             vdwioffsetptr0+vdwjidx0E,
 737                                             vdwioffsetptr0+vdwjidx0F,
 738                                             vdwioffsetptr0+vdwjidx0G,
 739                                             vdwioffsetptr0+vdwjidx0H,
 740                                             &c6_00,&c12_00);
 741
 742             /* REACTION-FIELD ELECTROSTATICS */
 743             felec            = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
 744
 745             /* LENNARD-JONES DISPERSION/REPULSION */
 746
 747             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 748             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
 749
 750             fscal            = _mm256_add_ps(felec,fvdw);
 751
 752             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 753
 754             /* Calculate temporary vectorial force */
 755             tx               = _mm256_mul_ps(fscal,dx00);
 756             ty               = _mm256_mul_ps(fscal,dy00);
 757             tz               = _mm256_mul_ps(fscal,dz00);
 758
 759             /* Update vectorial force */
 760             fix0             = _mm256_add_ps(fix0,tx);
 761             fiy0             = _mm256_add_ps(fiy0,ty);
 762             fiz0             = _mm256_add_ps(fiz0,tz);
 763
 764             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 765             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 766             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 767             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 768             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 769             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 770             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 771             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 772             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 773
 774             /* Inner loop uses 34 flops */
 775         }
 776
 777         /* End of innermost loop */
 778
 779         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 780                                                  f+i_coord_offset,fshift+i_shift_offset);
 781
 782         /* Increment number of inner iterations */
 783         inneriter                  += j_index_end - j_index_start;
 784
 785         /* Outer loop uses 7 flops */
 786     }
 787
 788     /* Increment number of outer iterations */
 789     outeriter        += nri;
 790
 791     /* Update outer/inner flops */
 792
 793     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);
 794 }