src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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_128_fma_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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  51  * Electrostatics interaction: GeneralizedBorn
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     __m128i          gbitab;
  87     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
  88     __m128d          minushalf = _mm_set1_pd(-0.5);
  89     real             *invsqrta,*dvda,*gbtab;
  90     int              nvdwtype;
  91     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  92     int              *vdwtype;
  93     real             *vdwparam;
  94     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  95     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  96     __m128i          vfitab;
  97     __m128i          ifour       = _mm_set1_epi32(4);
  98     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  99     real             *vftab;
 100     __m128d          dummy_mask,cutoff_mask;
 101     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 102     __m128d          one     = _mm_set1_pd(1.0);
 103     __m128d          two     = _mm_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm_set1_pd(fr->ic->epsfac);
 116     charge           = mdatoms->chargeA;
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 123
 124     invsqrta         = fr->invsqrta;
 125     dvda             = fr->dvda;
 126     gbtabscale       = _mm_set1_pd(fr->gbtab->scale);
 127     gbtab            = fr->gbtab->data;
 128     gbinvepsdiff     = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 154
 155         fix0             = _mm_setzero_pd();
 156         fiy0             = _mm_setzero_pd();
 157         fiz0             = _mm_setzero_pd();
 158
 159         /* Load parameters for i particles */
 160         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 161         isai0            = _mm_load1_pd(invsqrta+inr+0);
 162         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm_setzero_pd();
 166         vgbsum           = _mm_setzero_pd();
 167         vvdwsum          = _mm_setzero_pd();
 168         dvdasum          = _mm_setzero_pd();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               &jx0,&jy0,&jz0);
 183
 184             /* Calculate displacement vector */
 185             dx00             = _mm_sub_pd(ix0,jx0);
 186             dy00             = _mm_sub_pd(iy0,jy0);
 187             dz00             = _mm_sub_pd(iz0,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 191
 192             rinv00           = avx128fma_invsqrt_d(rsq00);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 196             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 197             vdwjidx0A        = 2*vdwtype[jnrA+0];
 198             vdwjidx0B        = 2*vdwtype[jnrB+0];
 199
 200             /**************************
 201              * CALCULATE INTERACTIONS *
 202              **************************/
 203
 204             r00              = _mm_mul_pd(rsq00,rinv00);
 205
 206             /* Compute parameters for interactions between i and j atoms */
 207             qq00             = _mm_mul_pd(iq0,jq0);
 208             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 209                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 210
 211             /* Calculate table index by multiplying r with table scale and truncate to integer */
 212             rt               = _mm_mul_pd(r00,vftabscale);
 213             vfitab           = _mm_cvttpd_epi32(rt);
 214 #ifdef __XOP__
 215             vfeps            = _mm_frcz_pd(rt);
 216 #else
 217             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 218 #endif
 219             twovfeps         = _mm_add_pd(vfeps,vfeps);
 220             vfitab           = _mm_slli_epi32(vfitab,3);
 221
 222             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 223             isaprod          = _mm_mul_pd(isai0,isaj0);
 224             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 225             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 226
 227             /* Calculate generalized born table index - this is a separate table from the normal one,
 228              * but we use the same procedure by multiplying r with scale and truncating to integer.
 229              */
 230             rt               = _mm_mul_pd(r00,gbscale);
 231             gbitab           = _mm_cvttpd_epi32(rt);
 232 #ifdef __XOP__
 233             gbeps            = _mm_frcz_pd(rt);
 234 #else
 235             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 236 #endif
 237             gbitab           = _mm_slli_epi32(gbitab,2);
 238
 239             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 240             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 241             GMX_MM_TRANSPOSE2_PD(Y,F);
 242             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 243             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 244             GMX_MM_TRANSPOSE2_PD(G,H);
 245             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 246             VV               = _mm_macc_pd(gbeps,Fp,Y);
 247             vgb              = _mm_mul_pd(gbqqfactor,VV);
 248
 249             twogbeps         = _mm_add_pd(gbeps,gbeps);
 250             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 251             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 252             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 253             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 254             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 255             velec            = _mm_mul_pd(qq00,rinv00);
 256             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 257
 258             /* CUBIC SPLINE TABLE DISPERSION */
 259             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 260             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 261             GMX_MM_TRANSPOSE2_PD(Y,F);
 262             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 263             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 264             GMX_MM_TRANSPOSE2_PD(G,H);
 265             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 266             VV               = _mm_macc_pd(vfeps,Fp,Y);
 267             vvdw6            = _mm_mul_pd(c6_00,VV);
 268             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 269             fvdw6            = _mm_mul_pd(c6_00,FF);
 270
 271             /* CUBIC SPLINE TABLE REPULSION */
 272             vfitab           = _mm_add_epi32(vfitab,ifour);
 273             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 274             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 275             GMX_MM_TRANSPOSE2_PD(Y,F);
 276             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 277             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 278             GMX_MM_TRANSPOSE2_PD(G,H);
 279             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 280             VV               = _mm_macc_pd(vfeps,Fp,Y);
 281             vvdw12           = _mm_mul_pd(c12_00,VV);
 282             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 283             fvdw12           = _mm_mul_pd(c12_00,FF);
 284             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 285             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 286
 287             /* Update potential sum for this i atom from the interaction with this j atom. */
 288             velecsum         = _mm_add_pd(velecsum,velec);
 289             vgbsum           = _mm_add_pd(vgbsum,vgb);
 290             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 291
 292             fscal            = _mm_add_pd(felec,fvdw);
 293
 294             /* Update vectorial force */
 295             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 296             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 297             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 298
 299             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 300                                                    _mm_mul_pd(dx00,fscal),
 301                                                    _mm_mul_pd(dy00,fscal),
 302                                                    _mm_mul_pd(dz00,fscal));
 303
 304             /* Inner loop uses 95 flops */
 305         }
 306
 307         if(jidx<j_index_end)
 308         {
 309
 310             jnrA             = jjnr[jidx];
 311             j_coord_offsetA  = DIM*jnrA;
 312
 313             /* load j atom coordinates */
 314             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 315                                               &jx0,&jy0,&jz0);
 316
 317             /* Calculate displacement vector */
 318             dx00             = _mm_sub_pd(ix0,jx0);
 319             dy00             = _mm_sub_pd(iy0,jy0);
 320             dz00             = _mm_sub_pd(iz0,jz0);
 321
 322             /* Calculate squared distance and things based on it */
 323             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 324
 325             rinv00           = avx128fma_invsqrt_d(rsq00);
 326
 327             /* Load parameters for j particles */
 328             jq0              = _mm_load_sd(charge+jnrA+0);
 329             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 330             vdwjidx0A        = 2*vdwtype[jnrA+0];
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             r00              = _mm_mul_pd(rsq00,rinv00);
 337
 338             /* Compute parameters for interactions between i and j atoms */
 339             qq00             = _mm_mul_pd(iq0,jq0);
 340             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 341
 342             /* Calculate table index by multiplying r with table scale and truncate to integer */
 343             rt               = _mm_mul_pd(r00,vftabscale);
 344             vfitab           = _mm_cvttpd_epi32(rt);
 345 #ifdef __XOP__
 346             vfeps            = _mm_frcz_pd(rt);
 347 #else
 348             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 349 #endif
 350             twovfeps         = _mm_add_pd(vfeps,vfeps);
 351             vfitab           = _mm_slli_epi32(vfitab,3);
 352
 353             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 354             isaprod          = _mm_mul_pd(isai0,isaj0);
 355             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 356             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 357
 358             /* Calculate generalized born table index - this is a separate table from the normal one,
 359              * but we use the same procedure by multiplying r with scale and truncating to integer.
 360              */
 361             rt               = _mm_mul_pd(r00,gbscale);
 362             gbitab           = _mm_cvttpd_epi32(rt);
 363 #ifdef __XOP__
 364             gbeps            = _mm_frcz_pd(rt);
 365 #else
 366             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 367 #endif
 368             gbitab           = _mm_slli_epi32(gbitab,2);
 369
 370             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 371             F                = _mm_setzero_pd();
 372             GMX_MM_TRANSPOSE2_PD(Y,F);
 373             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 374             H                = _mm_setzero_pd();
 375             GMX_MM_TRANSPOSE2_PD(G,H);
 376             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 377             VV               = _mm_macc_pd(gbeps,Fp,Y);
 378             vgb              = _mm_mul_pd(gbqqfactor,VV);
 379
 380             twogbeps         = _mm_add_pd(gbeps,gbeps);
 381             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 382             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 383             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 384             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 385             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 386             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 387             velec            = _mm_mul_pd(qq00,rinv00);
 388             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 389
 390             /* CUBIC SPLINE TABLE DISPERSION */
 391             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 392             F                = _mm_setzero_pd();
 393             GMX_MM_TRANSPOSE2_PD(Y,F);
 394             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 395             H                = _mm_setzero_pd();
 396             GMX_MM_TRANSPOSE2_PD(G,H);
 397             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 398             VV               = _mm_macc_pd(vfeps,Fp,Y);
 399             vvdw6            = _mm_mul_pd(c6_00,VV);
 400             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 401             fvdw6            = _mm_mul_pd(c6_00,FF);
 402
 403             /* CUBIC SPLINE TABLE REPULSION */
 404             vfitab           = _mm_add_epi32(vfitab,ifour);
 405             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 406             F                = _mm_setzero_pd();
 407             GMX_MM_TRANSPOSE2_PD(Y,F);
 408             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 409             H                = _mm_setzero_pd();
 410             GMX_MM_TRANSPOSE2_PD(G,H);
 411             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 412             VV               = _mm_macc_pd(vfeps,Fp,Y);
 413             vvdw12           = _mm_mul_pd(c12_00,VV);
 414             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 415             fvdw12           = _mm_mul_pd(c12_00,FF);
 416             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 417             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 421             velecsum         = _mm_add_pd(velecsum,velec);
 422             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 423             vgbsum           = _mm_add_pd(vgbsum,vgb);
 424             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 425             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 426
 427             fscal            = _mm_add_pd(felec,fvdw);
 428
 429             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 430
 431             /* Update vectorial force */
 432             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 433             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 434             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 435
 436             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 437                                                    _mm_mul_pd(dx00,fscal),
 438                                                    _mm_mul_pd(dy00,fscal),
 439                                                    _mm_mul_pd(dz00,fscal));
 440
 441             /* Inner loop uses 95 flops */
 442         }
 443
 444         /* End of innermost loop */
 445
 446         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 447                                               f+i_coord_offset,fshift+i_shift_offset);
 448
 449         ggid                        = gid[iidx];
 450         /* Update potential energies */
 451         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 452         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 453         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 454         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 455         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 456
 457         /* Increment number of inner iterations */
 458         inneriter                  += j_index_end - j_index_start;
 459
 460         /* Outer loop uses 10 flops */
 461     }
 462
 463     /* Increment number of outer iterations */
 464     outeriter        += nri;
 465
 466     /* Update outer/inner flops */
 467
 468     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*95);
 469 }
 470 /*
 471  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 472  * Electrostatics interaction: GeneralizedBorn
 473  * VdW interaction:            CubicSplineTable
 474  * Geometry:                   Particle-Particle
 475  * Calculate force/pot:        Force
 476  */
 477 void
 478 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 479                     (t_nblist                    * gmx_restrict       nlist,
 480                      rvec                        * gmx_restrict          xx,
 481                      rvec                        * gmx_restrict          ff,
 482                      struct t_forcerec           * gmx_restrict          fr,
 483                      t_mdatoms                   * gmx_restrict     mdatoms,
 484                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 485                      t_nrnb                      * gmx_restrict        nrnb)
 486 {
 487     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 488      * just 0 for non-waters.
 489      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 490      * jnr indices corresponding to data put in the four positions in the SIMD register.
 491      */
 492     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 493     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 494     int              jnrA,jnrB;
 495     int              j_coord_offsetA,j_coord_offsetB;
 496     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 497     real             rcutoff_scalar;
 498     real             *shiftvec,*fshift,*x,*f;
 499     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 500     int              vdwioffset0;
 501     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 502     int              vdwjidx0A,vdwjidx0B;
 503     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 504     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 505     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 506     real             *charge;
 507     __m128i          gbitab;
 508     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 509     __m128d          minushalf = _mm_set1_pd(-0.5);
 510     real             *invsqrta,*dvda,*gbtab;
 511     int              nvdwtype;
 512     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 513     int              *vdwtype;
 514     real             *vdwparam;
 515     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 516     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 517     __m128i          vfitab;
 518     __m128i          ifour       = _mm_set1_epi32(4);
 519     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 520     real             *vftab;
 521     __m128d          dummy_mask,cutoff_mask;
 522     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 523     __m128d          one     = _mm_set1_pd(1.0);
 524     __m128d          two     = _mm_set1_pd(2.0);
 525     x                = xx[0];
 526     f                = ff[0];
 527
 528     nri              = nlist->nri;
 529     iinr             = nlist->iinr;
 530     jindex           = nlist->jindex;
 531     jjnr             = nlist->jjnr;
 532     shiftidx         = nlist->shift;
 533     gid              = nlist->gid;
 534     shiftvec         = fr->shift_vec[0];
 535     fshift           = fr->fshift[0];
 536     facel            = _mm_set1_pd(fr->ic->epsfac);
 537     charge           = mdatoms->chargeA;
 538     nvdwtype         = fr->ntype;
 539     vdwparam         = fr->nbfp;
 540     vdwtype          = mdatoms->typeA;
 541
 542     vftab            = kernel_data->table_vdw->data;
 543     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 544
 545     invsqrta         = fr->invsqrta;
 546     dvda             = fr->dvda;
 547     gbtabscale       = _mm_set1_pd(fr->gbtab->scale);
 548     gbtab            = fr->gbtab->data;
 549     gbinvepsdiff     = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 550
 551     /* Avoid stupid compiler warnings */
 552     jnrA = jnrB = 0;
 553     j_coord_offsetA = 0;
 554     j_coord_offsetB = 0;
 555
 556     outeriter        = 0;
 557     inneriter        = 0;
 558
 559     /* Start outer loop over neighborlists */
 560     for(iidx=0; iidx<nri; iidx++)
 561     {
 562         /* Load shift vector for this list */
 563         i_shift_offset   = DIM*shiftidx[iidx];
 564
 565         /* Load limits for loop over neighbors */
 566         j_index_start    = jindex[iidx];
 567         j_index_end      = jindex[iidx+1];
 568
 569         /* Get outer coordinate index */
 570         inr              = iinr[iidx];
 571         i_coord_offset   = DIM*inr;
 572
 573         /* Load i particle coords and add shift vector */
 574         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 575
 576         fix0             = _mm_setzero_pd();
 577         fiy0             = _mm_setzero_pd();
 578         fiz0             = _mm_setzero_pd();
 579
 580         /* Load parameters for i particles */
 581         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 582         isai0            = _mm_load1_pd(invsqrta+inr+0);
 583         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 584
 585         dvdasum          = _mm_setzero_pd();
 586
 587         /* Start inner kernel loop */
 588         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 589         {
 590
 591             /* Get j neighbor index, and coordinate index */
 592             jnrA             = jjnr[jidx];
 593             jnrB             = jjnr[jidx+1];
 594             j_coord_offsetA  = DIM*jnrA;
 595             j_coord_offsetB  = DIM*jnrB;
 596
 597             /* load j atom coordinates */
 598             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 599                                               &jx0,&jy0,&jz0);
 600
 601             /* Calculate displacement vector */
 602             dx00             = _mm_sub_pd(ix0,jx0);
 603             dy00             = _mm_sub_pd(iy0,jy0);
 604             dz00             = _mm_sub_pd(iz0,jz0);
 605
 606             /* Calculate squared distance and things based on it */
 607             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 608
 609             rinv00           = avx128fma_invsqrt_d(rsq00);
 610
 611             /* Load parameters for j particles */
 612             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 613             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 614             vdwjidx0A        = 2*vdwtype[jnrA+0];
 615             vdwjidx0B        = 2*vdwtype[jnrB+0];
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             r00              = _mm_mul_pd(rsq00,rinv00);
 622
 623             /* Compute parameters for interactions between i and j atoms */
 624             qq00             = _mm_mul_pd(iq0,jq0);
 625             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 626                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 627
 628             /* Calculate table index by multiplying r with table scale and truncate to integer */
 629             rt               = _mm_mul_pd(r00,vftabscale);
 630             vfitab           = _mm_cvttpd_epi32(rt);
 631 #ifdef __XOP__
 632             vfeps            = _mm_frcz_pd(rt);
 633 #else
 634             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 635 #endif
 636             twovfeps         = _mm_add_pd(vfeps,vfeps);
 637             vfitab           = _mm_slli_epi32(vfitab,3);
 638
 639             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 640             isaprod          = _mm_mul_pd(isai0,isaj0);
 641             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 642             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 643
 644             /* Calculate generalized born table index - this is a separate table from the normal one,
 645              * but we use the same procedure by multiplying r with scale and truncating to integer.
 646              */
 647             rt               = _mm_mul_pd(r00,gbscale);
 648             gbitab           = _mm_cvttpd_epi32(rt);
 649 #ifdef __XOP__
 650             gbeps            = _mm_frcz_pd(rt);
 651 #else
 652             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 653 #endif
 654             gbitab           = _mm_slli_epi32(gbitab,2);
 655
 656             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 657             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 658             GMX_MM_TRANSPOSE2_PD(Y,F);
 659             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 660             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 661             GMX_MM_TRANSPOSE2_PD(G,H);
 662             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 663             VV               = _mm_macc_pd(gbeps,Fp,Y);
 664             vgb              = _mm_mul_pd(gbqqfactor,VV);
 665
 666             twogbeps         = _mm_add_pd(gbeps,gbeps);
 667             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 668             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 669             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 670             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 671             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 672             velec            = _mm_mul_pd(qq00,rinv00);
 673             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 674
 675             /* CUBIC SPLINE TABLE DISPERSION */
 676             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 677             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 678             GMX_MM_TRANSPOSE2_PD(Y,F);
 679             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 680             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 681             GMX_MM_TRANSPOSE2_PD(G,H);
 682             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 683             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 684             fvdw6            = _mm_mul_pd(c6_00,FF);
 685
 686             /* CUBIC SPLINE TABLE REPULSION */
 687             vfitab           = _mm_add_epi32(vfitab,ifour);
 688             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 689             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 690             GMX_MM_TRANSPOSE2_PD(Y,F);
 691             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 692             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 693             GMX_MM_TRANSPOSE2_PD(G,H);
 694             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 695             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 696             fvdw12           = _mm_mul_pd(c12_00,FF);
 697             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 698
 699             fscal            = _mm_add_pd(felec,fvdw);
 700
 701             /* Update vectorial force */
 702             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 703             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 704             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 705
 706             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 707                                                    _mm_mul_pd(dx00,fscal),
 708                                                    _mm_mul_pd(dy00,fscal),
 709                                                    _mm_mul_pd(dz00,fscal));
 710
 711             /* Inner loop uses 85 flops */
 712         }
 713
 714         if(jidx<j_index_end)
 715         {
 716
 717             jnrA             = jjnr[jidx];
 718             j_coord_offsetA  = DIM*jnrA;
 719
 720             /* load j atom coordinates */
 721             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 722                                               &jx0,&jy0,&jz0);
 723
 724             /* Calculate displacement vector */
 725             dx00             = _mm_sub_pd(ix0,jx0);
 726             dy00             = _mm_sub_pd(iy0,jy0);
 727             dz00             = _mm_sub_pd(iz0,jz0);
 728
 729             /* Calculate squared distance and things based on it */
 730             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 731
 732             rinv00           = avx128fma_invsqrt_d(rsq00);
 733
 734             /* Load parameters for j particles */
 735             jq0              = _mm_load_sd(charge+jnrA+0);
 736             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 737             vdwjidx0A        = 2*vdwtype[jnrA+0];
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             r00              = _mm_mul_pd(rsq00,rinv00);
 744
 745             /* Compute parameters for interactions between i and j atoms */
 746             qq00             = _mm_mul_pd(iq0,jq0);
 747             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 748
 749             /* Calculate table index by multiplying r with table scale and truncate to integer */
 750             rt               = _mm_mul_pd(r00,vftabscale);
 751             vfitab           = _mm_cvttpd_epi32(rt);
 752 #ifdef __XOP__
 753             vfeps            = _mm_frcz_pd(rt);
 754 #else
 755             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 756 #endif
 757             twovfeps         = _mm_add_pd(vfeps,vfeps);
 758             vfitab           = _mm_slli_epi32(vfitab,3);
 759
 760             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 761             isaprod          = _mm_mul_pd(isai0,isaj0);
 762             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 763             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 764
 765             /* Calculate generalized born table index - this is a separate table from the normal one,
 766              * but we use the same procedure by multiplying r with scale and truncating to integer.
 767              */
 768             rt               = _mm_mul_pd(r00,gbscale);
 769             gbitab           = _mm_cvttpd_epi32(rt);
 770 #ifdef __XOP__
 771             gbeps            = _mm_frcz_pd(rt);
 772 #else
 773             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 774 #endif
 775             gbitab           = _mm_slli_epi32(gbitab,2);
 776
 777             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 778             F                = _mm_setzero_pd();
 779             GMX_MM_TRANSPOSE2_PD(Y,F);
 780             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 781             H                = _mm_setzero_pd();
 782             GMX_MM_TRANSPOSE2_PD(G,H);
 783             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 784             VV               = _mm_macc_pd(gbeps,Fp,Y);
 785             vgb              = _mm_mul_pd(gbqqfactor,VV);
 786
 787             twogbeps         = _mm_add_pd(gbeps,gbeps);
 788             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 789             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 790             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 791             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 792             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 793             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 794             velec            = _mm_mul_pd(qq00,rinv00);
 795             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 796
 797             /* CUBIC SPLINE TABLE DISPERSION */
 798             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 799             F                = _mm_setzero_pd();
 800             GMX_MM_TRANSPOSE2_PD(Y,F);
 801             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 802             H                = _mm_setzero_pd();
 803             GMX_MM_TRANSPOSE2_PD(G,H);
 804             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 805             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 806             fvdw6            = _mm_mul_pd(c6_00,FF);
 807
 808             /* CUBIC SPLINE TABLE REPULSION */
 809             vfitab           = _mm_add_epi32(vfitab,ifour);
 810             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 811             F                = _mm_setzero_pd();
 812             GMX_MM_TRANSPOSE2_PD(Y,F);
 813             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 814             H                = _mm_setzero_pd();
 815             GMX_MM_TRANSPOSE2_PD(G,H);
 816             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 817             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 818             fvdw12           = _mm_mul_pd(c12_00,FF);
 819             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 820
 821             fscal            = _mm_add_pd(felec,fvdw);
 822
 823             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 824
 825             /* Update vectorial force */
 826             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 827             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 828             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 829
 830             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 831                                                    _mm_mul_pd(dx00,fscal),
 832                                                    _mm_mul_pd(dy00,fscal),
 833                                                    _mm_mul_pd(dz00,fscal));
 834
 835             /* Inner loop uses 85 flops */
 836         }
 837
 838         /* End of innermost loop */
 839
 840         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 841                                               f+i_coord_offset,fshift+i_shift_offset);
 842
 843         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 844         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 845
 846         /* Increment number of inner iterations */
 847         inneriter                  += j_index_end - j_index_start;
 848
 849         /* Outer loop uses 7 flops */
 850     }
 851
 852     /* Increment number of outer iterations */
 853     outeriter        += nri;
 854
 855     /* Update outer/inner flops */
 856
 857     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*85);
 858 }