src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double 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_double.h"
  50 #include "kernelutil_x86_avx_256_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_256_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_avx_256_double
  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 refer to j loop unrolling done with AVX, e.g. for the four 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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  79     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  84     real             scratch[4*DIM];
  85     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
  98     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 102     real             *vftab;
 103     __m256d          dummy_mask,cutoff_mask;
 104     __m128           tmpmask0,tmpmask1;
 105     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 106     __m256d          one     = _mm256_set1_pd(1.0);
 107     __m256d          two     = _mm256_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm256_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm256_set1_pd(fr->ic->k_rf);
 122     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 123     crf              = _mm256_set1_pd(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 130
 131     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 132     rcutoff_scalar   = fr->rcoulomb;
 133     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 134     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 135
 136     /* Avoid stupid compiler warnings */
 137     jnrA = jnrB = jnrC = jnrD = 0;
 138     j_coord_offsetA = 0;
 139     j_coord_offsetB = 0;
 140     j_coord_offsetC = 0;
 141     j_coord_offsetD = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     for(iidx=0;iidx<4*DIM;iidx++)
 147     {
 148         scratch[iidx] = 0.0;
 149     }
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 167
 168         fix0             = _mm256_setzero_pd();
 169         fiy0             = _mm256_setzero_pd();
 170         fiz0             = _mm256_setzero_pd();
 171
 172         /* Load parameters for i particles */
 173         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 174         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm256_setzero_pd();
 178         vvdwsum          = _mm256_setzero_pd();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             jnrC             = jjnr[jidx+2];
 188             jnrD             = jjnr[jidx+3];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193
 194             /* load j atom coordinates */
 195             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 196                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 197                                                  &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm256_sub_pd(ix0,jx0);
 201             dy00             = _mm256_sub_pd(iy0,jy0);
 202             dz00             = _mm256_sub_pd(iz0,jz0);
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 206
 207             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 208
 209             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 213                                                                  charge+jnrC+0,charge+jnrD+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
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 224             {
 225
 226             r00              = _mm256_mul_pd(rsq00,rinv00);
 227
 228             /* Compute parameters for interactions between i and j atoms */
 229             qq00             = _mm256_mul_pd(iq0,jq0);
 230             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 231                                             vdwioffsetptr0+vdwjidx0B,
 232                                             vdwioffsetptr0+vdwjidx0C,
 233                                             vdwioffsetptr0+vdwjidx0D,
 234                                             &c6_00,&c12_00);
 235
 236             /* Calculate table index by multiplying r with table scale and truncate to integer */
 237             rt               = _mm256_mul_pd(r00,vftabscale);
 238             vfitab           = _mm256_cvttpd_epi32(rt);
 239             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 240             vfitab           = _mm_slli_epi32(vfitab,3);
 241
 242             /* REACTION-FIELD ELECTROSTATICS */
 243             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 244             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 245
 246             /* CUBIC SPLINE TABLE DISPERSION */
 247             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 248             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 249             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 250             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 251             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 252             Heps             = _mm256_mul_pd(vfeps,H);
 253             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 254             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 255             vvdw6            = _mm256_mul_pd(c6_00,VV);
 256             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 257             fvdw6            = _mm256_mul_pd(c6_00,FF);
 258
 259             /* CUBIC SPLINE TABLE REPULSION */
 260             vfitab           = _mm_add_epi32(vfitab,ifour);
 261             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 262             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 263             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 264             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 265             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 266             Heps             = _mm256_mul_pd(vfeps,H);
 267             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 268             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 269             vvdw12           = _mm256_mul_pd(c12_00,VV);
 270             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 271             fvdw12           = _mm256_mul_pd(c12_00,FF);
 272             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 273             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 274
 275             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             velec            = _mm256_and_pd(velec,cutoff_mask);
 279             velecsum         = _mm256_add_pd(velecsum,velec);
 280             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 281             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 282
 283             fscal            = _mm256_add_pd(felec,fvdw);
 284
 285             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_pd(fscal,dx00);
 289             ty               = _mm256_mul_pd(fscal,dy00);
 290             tz               = _mm256_mul_pd(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm256_add_pd(fix0,tx);
 294             fiy0             = _mm256_add_pd(fiy0,ty);
 295             fiz0             = _mm256_add_pd(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 302
 303             }
 304
 305             /* Inner loop uses 72 flops */
 306         }
 307
 308         if(jidx<j_index_end)
 309         {
 310
 311             /* Get j neighbor index, and coordinate index */
 312             jnrlistA         = jjnr[jidx];
 313             jnrlistB         = jjnr[jidx+1];
 314             jnrlistC         = jjnr[jidx+2];
 315             jnrlistD         = jjnr[jidx+3];
 316             /* Sign of each element will be negative for non-real atoms.
 317              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 318              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 319              */
 320             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 321
 322             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 323             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 324             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 325
 326             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 327             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 328             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 329             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 330             j_coord_offsetA  = DIM*jnrA;
 331             j_coord_offsetB  = DIM*jnrB;
 332             j_coord_offsetC  = DIM*jnrC;
 333             j_coord_offsetD  = DIM*jnrD;
 334
 335             /* load j atom coordinates */
 336             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 337                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 338                                                  &jx0,&jy0,&jz0);
 339
 340             /* Calculate displacement vector */
 341             dx00             = _mm256_sub_pd(ix0,jx0);
 342             dy00             = _mm256_sub_pd(iy0,jy0);
 343             dz00             = _mm256_sub_pd(iz0,jz0);
 344
 345             /* Calculate squared distance and things based on it */
 346             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 347
 348             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 349
 350             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 351
 352             /* Load parameters for j particles */
 353             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 354                                                                  charge+jnrC+0,charge+jnrD+0);
 355             vdwjidx0A        = 2*vdwtype[jnrA+0];
 356             vdwjidx0B        = 2*vdwtype[jnrB+0];
 357             vdwjidx0C        = 2*vdwtype[jnrC+0];
 358             vdwjidx0D        = 2*vdwtype[jnrD+0];
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 365             {
 366
 367             r00              = _mm256_mul_pd(rsq00,rinv00);
 368             r00              = _mm256_andnot_pd(dummy_mask,r00);
 369
 370             /* Compute parameters for interactions between i and j atoms */
 371             qq00             = _mm256_mul_pd(iq0,jq0);
 372             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 373                                             vdwioffsetptr0+vdwjidx0B,
 374                                             vdwioffsetptr0+vdwjidx0C,
 375                                             vdwioffsetptr0+vdwjidx0D,
 376                                             &c6_00,&c12_00);
 377
 378             /* Calculate table index by multiplying r with table scale and truncate to integer */
 379             rt               = _mm256_mul_pd(r00,vftabscale);
 380             vfitab           = _mm256_cvttpd_epi32(rt);
 381             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 382             vfitab           = _mm_slli_epi32(vfitab,3);
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 386             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 387
 388             /* CUBIC SPLINE TABLE DISPERSION */
 389             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 390             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 391             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 392             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 393             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 394             Heps             = _mm256_mul_pd(vfeps,H);
 395             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 396             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 397             vvdw6            = _mm256_mul_pd(c6_00,VV);
 398             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 399             fvdw6            = _mm256_mul_pd(c6_00,FF);
 400
 401             /* CUBIC SPLINE TABLE REPULSION */
 402             vfitab           = _mm_add_epi32(vfitab,ifour);
 403             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 404             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 405             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 406             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 407             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 408             Heps             = _mm256_mul_pd(vfeps,H);
 409             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 410             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 411             vvdw12           = _mm256_mul_pd(c12_00,VV);
 412             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 413             fvdw12           = _mm256_mul_pd(c12_00,FF);
 414             vvdw             = _mm256_add_pd(vvdw12,vvdw6);
 415             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 416
 417             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             velec            = _mm256_and_pd(velec,cutoff_mask);
 421             velec            = _mm256_andnot_pd(dummy_mask,velec);
 422             velecsum         = _mm256_add_pd(velecsum,velec);
 423             vvdw             = _mm256_and_pd(vvdw,cutoff_mask);
 424             vvdw             = _mm256_andnot_pd(dummy_mask,vvdw);
 425             vvdwsum          = _mm256_add_pd(vvdwsum,vvdw);
 426
 427             fscal            = _mm256_add_pd(felec,fvdw);
 428
 429             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 430
 431             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm256_mul_pd(fscal,dx00);
 435             ty               = _mm256_mul_pd(fscal,dy00);
 436             tz               = _mm256_mul_pd(fscal,dz00);
 437
 438             /* Update vectorial force */
 439             fix0             = _mm256_add_pd(fix0,tx);
 440             fiy0             = _mm256_add_pd(fiy0,ty);
 441             fiz0             = _mm256_add_pd(fiz0,tz);
 442
 443             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 444             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 445             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 446             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 447             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 448
 449             }
 450
 451             /* Inner loop uses 73 flops */
 452         }
 453
 454         /* End of innermost loop */
 455
 456         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 457                                                  f+i_coord_offset,fshift+i_shift_offset);
 458
 459         ggid                        = gid[iidx];
 460         /* Update potential energies */
 461         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 462         gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 463
 464         /* Increment number of inner iterations */
 465         inneriter                  += j_index_end - j_index_start;
 466
 467         /* Outer loop uses 9 flops */
 468     }
 469
 470     /* Increment number of outer iterations */
 471     outeriter        += nri;
 472
 473     /* Update outer/inner flops */
 474
 475     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 476 }
 477 /*
 478  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_double
 479  * Electrostatics interaction: ReactionField
 480  * VdW interaction:            CubicSplineTable
 481  * Geometry:                   Particle-Particle
 482  * Calculate force/pot:        Force
 483  */
 484 void
 485 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_double
 486                     (t_nblist                    * gmx_restrict       nlist,
 487                      rvec                        * gmx_restrict          xx,
 488                      rvec                        * gmx_restrict          ff,
 489                      t_forcerec                  * gmx_restrict          fr,
 490                      t_mdatoms                   * gmx_restrict     mdatoms,
 491                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 492                      t_nrnb                      * gmx_restrict        nrnb)
 493 {
 494     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 495      * just 0 for non-waters.
 496      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 497      * jnr indices corresponding to data put in the four positions in the SIMD register.
 498      */
 499     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 500     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 501     int              jnrA,jnrB,jnrC,jnrD;
 502     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 503     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 504     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 505     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 506     real             rcutoff_scalar;
 507     real             *shiftvec,*fshift,*x,*f;
 508     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 509     real             scratch[4*DIM];
 510     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 511     real *           vdwioffsetptr0;
 512     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 513     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 514     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 515     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 516     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 517     real             *charge;
 518     int              nvdwtype;
 519     __m256d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 520     int              *vdwtype;
 521     real             *vdwparam;
 522     __m256d          one_sixth   = _mm256_set1_pd(1.0/6.0);
 523     __m256d          one_twelfth = _mm256_set1_pd(1.0/12.0);
 524     __m128i          vfitab;
 525     __m128i          ifour       = _mm_set1_epi32(4);
 526     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 527     real             *vftab;
 528     __m256d          dummy_mask,cutoff_mask;
 529     __m128           tmpmask0,tmpmask1;
 530     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 531     __m256d          one     = _mm256_set1_pd(1.0);
 532     __m256d          two     = _mm256_set1_pd(2.0);
 533     x                = xx[0];
 534     f                = ff[0];
 535
 536     nri              = nlist->nri;
 537     iinr             = nlist->iinr;
 538     jindex           = nlist->jindex;
 539     jjnr             = nlist->jjnr;
 540     shiftidx         = nlist->shift;
 541     gid              = nlist->gid;
 542     shiftvec         = fr->shift_vec[0];
 543     fshift           = fr->fshift[0];
 544     facel            = _mm256_set1_pd(fr->epsfac);
 545     charge           = mdatoms->chargeA;
 546     krf              = _mm256_set1_pd(fr->ic->k_rf);
 547     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 548     crf              = _mm256_set1_pd(fr->ic->c_rf);
 549     nvdwtype         = fr->ntype;
 550     vdwparam         = fr->nbfp;
 551     vdwtype          = mdatoms->typeA;
 552
 553     vftab            = kernel_data->table_vdw->data;
 554     vftabscale       = _mm256_set1_pd(kernel_data->table_vdw->scale);
 555
 556     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 557     rcutoff_scalar   = fr->rcoulomb;
 558     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 559     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 560
 561     /* Avoid stupid compiler warnings */
 562     jnrA = jnrB = jnrC = jnrD = 0;
 563     j_coord_offsetA = 0;
 564     j_coord_offsetB = 0;
 565     j_coord_offsetC = 0;
 566     j_coord_offsetD = 0;
 567
 568     outeriter        = 0;
 569     inneriter        = 0;
 570
 571     for(iidx=0;iidx<4*DIM;iidx++)
 572     {
 573         scratch[iidx] = 0.0;
 574     }
 575
 576     /* Start outer loop over neighborlists */
 577     for(iidx=0; iidx<nri; iidx++)
 578     {
 579         /* Load shift vector for this list */
 580         i_shift_offset   = DIM*shiftidx[iidx];
 581
 582         /* Load limits for loop over neighbors */
 583         j_index_start    = jindex[iidx];
 584         j_index_end      = jindex[iidx+1];
 585
 586         /* Get outer coordinate index */
 587         inr              = iinr[iidx];
 588         i_coord_offset   = DIM*inr;
 589
 590         /* Load i particle coords and add shift vector */
 591         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 592
 593         fix0             = _mm256_setzero_pd();
 594         fiy0             = _mm256_setzero_pd();
 595         fiz0             = _mm256_setzero_pd();
 596
 597         /* Load parameters for i particles */
 598         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 599         vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 600
 601         /* Start inner kernel loop */
 602         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 603         {
 604
 605             /* Get j neighbor index, and coordinate index */
 606             jnrA             = jjnr[jidx];
 607             jnrB             = jjnr[jidx+1];
 608             jnrC             = jjnr[jidx+2];
 609             jnrD             = jjnr[jidx+3];
 610             j_coord_offsetA  = DIM*jnrA;
 611             j_coord_offsetB  = DIM*jnrB;
 612             j_coord_offsetC  = DIM*jnrC;
 613             j_coord_offsetD  = DIM*jnrD;
 614
 615             /* load j atom coordinates */
 616             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 617                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 618                                                  &jx0,&jy0,&jz0);
 619
 620             /* Calculate displacement vector */
 621             dx00             = _mm256_sub_pd(ix0,jx0);
 622             dy00             = _mm256_sub_pd(iy0,jy0);
 623             dz00             = _mm256_sub_pd(iz0,jz0);
 624
 625             /* Calculate squared distance and things based on it */
 626             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 627
 628             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 629
 630             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 631
 632             /* Load parameters for j particles */
 633             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 634                                                                  charge+jnrC+0,charge+jnrD+0);
 635             vdwjidx0A        = 2*vdwtype[jnrA+0];
 636             vdwjidx0B        = 2*vdwtype[jnrB+0];
 637             vdwjidx0C        = 2*vdwtype[jnrC+0];
 638             vdwjidx0D        = 2*vdwtype[jnrD+0];
 639
 640             /**************************
 641              * CALCULATE INTERACTIONS *
 642              **************************/
 643
 644             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 645             {
 646
 647             r00              = _mm256_mul_pd(rsq00,rinv00);
 648
 649             /* Compute parameters for interactions between i and j atoms */
 650             qq00             = _mm256_mul_pd(iq0,jq0);
 651             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 652                                             vdwioffsetptr0+vdwjidx0B,
 653                                             vdwioffsetptr0+vdwjidx0C,
 654                                             vdwioffsetptr0+vdwjidx0D,
 655                                             &c6_00,&c12_00);
 656
 657             /* Calculate table index by multiplying r with table scale and truncate to integer */
 658             rt               = _mm256_mul_pd(r00,vftabscale);
 659             vfitab           = _mm256_cvttpd_epi32(rt);
 660             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 661             vfitab           = _mm_slli_epi32(vfitab,3);
 662
 663             /* REACTION-FIELD ELECTROSTATICS */
 664             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 665
 666             /* CUBIC SPLINE TABLE DISPERSION */
 667             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 668             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 669             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 670             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 671             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 672             Heps             = _mm256_mul_pd(vfeps,H);
 673             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 674             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 675             fvdw6            = _mm256_mul_pd(c6_00,FF);
 676
 677             /* CUBIC SPLINE TABLE REPULSION */
 678             vfitab           = _mm_add_epi32(vfitab,ifour);
 679             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 680             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 681             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 682             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 683             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 684             Heps             = _mm256_mul_pd(vfeps,H);
 685             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 686             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 687             fvdw12           = _mm256_mul_pd(c12_00,FF);
 688             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 689
 690             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 691
 692             fscal            = _mm256_add_pd(felec,fvdw);
 693
 694             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 695
 696             /* Calculate temporary vectorial force */
 697             tx               = _mm256_mul_pd(fscal,dx00);
 698             ty               = _mm256_mul_pd(fscal,dy00);
 699             tz               = _mm256_mul_pd(fscal,dz00);
 700
 701             /* Update vectorial force */
 702             fix0             = _mm256_add_pd(fix0,tx);
 703             fiy0             = _mm256_add_pd(fiy0,ty);
 704             fiz0             = _mm256_add_pd(fiz0,tz);
 705
 706             fjptrA             = f+j_coord_offsetA;
 707             fjptrB             = f+j_coord_offsetB;
 708             fjptrC             = f+j_coord_offsetC;
 709             fjptrD             = f+j_coord_offsetD;
 710             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 711
 712             }
 713
 714             /* Inner loop uses 57 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             /* Get j neighbor index, and coordinate index */
 721             jnrlistA         = jjnr[jidx];
 722             jnrlistB         = jjnr[jidx+1];
 723             jnrlistC         = jjnr[jidx+2];
 724             jnrlistD         = jjnr[jidx+3];
 725             /* Sign of each element will be negative for non-real atoms.
 726              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 727              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 728              */
 729             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 730
 731             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 732             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 733             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 734
 735             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 736             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 737             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 738             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 739             j_coord_offsetA  = DIM*jnrA;
 740             j_coord_offsetB  = DIM*jnrB;
 741             j_coord_offsetC  = DIM*jnrC;
 742             j_coord_offsetD  = DIM*jnrD;
 743
 744             /* load j atom coordinates */
 745             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 746                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 747                                                  &jx0,&jy0,&jz0);
 748
 749             /* Calculate displacement vector */
 750             dx00             = _mm256_sub_pd(ix0,jx0);
 751             dy00             = _mm256_sub_pd(iy0,jy0);
 752             dz00             = _mm256_sub_pd(iz0,jz0);
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 756
 757             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 758
 759             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 760
 761             /* Load parameters for j particles */
 762             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 763                                                                  charge+jnrC+0,charge+jnrD+0);
 764             vdwjidx0A        = 2*vdwtype[jnrA+0];
 765             vdwjidx0B        = 2*vdwtype[jnrB+0];
 766             vdwjidx0C        = 2*vdwtype[jnrC+0];
 767             vdwjidx0D        = 2*vdwtype[jnrD+0];
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 774             {
 775
 776             r00              = _mm256_mul_pd(rsq00,rinv00);
 777             r00              = _mm256_andnot_pd(dummy_mask,r00);
 778
 779             /* Compute parameters for interactions between i and j atoms */
 780             qq00             = _mm256_mul_pd(iq0,jq0);
 781             gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
 782                                             vdwioffsetptr0+vdwjidx0B,
 783                                             vdwioffsetptr0+vdwjidx0C,
 784                                             vdwioffsetptr0+vdwjidx0D,
 785                                             &c6_00,&c12_00);
 786
 787             /* Calculate table index by multiplying r with table scale and truncate to integer */
 788             rt               = _mm256_mul_pd(r00,vftabscale);
 789             vfitab           = _mm256_cvttpd_epi32(rt);
 790             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 791             vfitab           = _mm_slli_epi32(vfitab,3);
 792
 793             /* REACTION-FIELD ELECTROSTATICS */
 794             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 795
 796             /* CUBIC SPLINE TABLE DISPERSION */
 797             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 798             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 799             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 800             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 801             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 802             Heps             = _mm256_mul_pd(vfeps,H);
 803             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 804             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 805             fvdw6            = _mm256_mul_pd(c6_00,FF);
 806
 807             /* CUBIC SPLINE TABLE REPULSION */
 808             vfitab           = _mm_add_epi32(vfitab,ifour);
 809             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 810             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 811             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 812             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 813             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 814             Heps             = _mm256_mul_pd(vfeps,H);
 815             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 816             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 817             fvdw12           = _mm256_mul_pd(c12_00,FF);
 818             fvdw             = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
 819
 820             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 821
 822             fscal            = _mm256_add_pd(felec,fvdw);
 823
 824             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 825
 826             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm256_mul_pd(fscal,dx00);
 830             ty               = _mm256_mul_pd(fscal,dy00);
 831             tz               = _mm256_mul_pd(fscal,dz00);
 832
 833             /* Update vectorial force */
 834             fix0             = _mm256_add_pd(fix0,tx);
 835             fiy0             = _mm256_add_pd(fiy0,ty);
 836             fiz0             = _mm256_add_pd(fiz0,tz);
 837
 838             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 839             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 840             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 841             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 842             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 843
 844             }
 845
 846             /* Inner loop uses 58 flops */
 847         }
 848
 849         /* End of innermost loop */
 850
 851         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 852                                                  f+i_coord_offset,fshift+i_shift_offset);
 853
 854         /* Increment number of inner iterations */
 855         inneriter                  += j_index_end - j_index_start;
 856
 857         /* Outer loop uses 7 flops */
 858     }
 859
 860     /* Increment number of outer iterations */
 861     outeriter        += nri;
 862
 863     /* Update outer/inner flops */
 864
 865     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);
 866 }