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, 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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  48 #include "kernelutil_x86_avx_128_fma_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: GeneralizedBorn
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     __m128i          gbitab;
  88     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
  89     __m128d          minushalf = _mm_set1_pd(-0.5);
  90     real             *invsqrta,*dvda,*gbtab;
  91     int              nvdwtype;
  92     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  93     int              *vdwtype;
  94     real             *vdwparam;
  95     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  96     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  97     __m128i          vfitab;
  98     __m128i          ifour       = _mm_set1_epi32(4);
  99     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 100     real             *vftab;
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     vftab            = kernel_data->table_vdw->data;
 123     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 124
 125     invsqrta         = fr->invsqrta;
 126     dvda             = fr->dvda;
 127     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 128     gbtab            = fr->gbtab.data;
 129     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 162         isai0            = _mm_load1_pd(invsqrta+inr+0);
 163         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_pd();
 167         vgbsum           = _mm_setzero_pd();
 168         vvdwsum          = _mm_setzero_pd();
 169         dvdasum          = _mm_setzero_pd();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180
 181             /* load j atom coordinates */
 182             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm_sub_pd(ix0,jx0);
 187             dy00             = _mm_sub_pd(iy0,jy0);
 188             dz00             = _mm_sub_pd(iz0,jz0);
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 192
 193             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 194
 195             /* Load parameters for j particles */
 196             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 197             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 198             vdwjidx0A        = 2*vdwtype[jnrA+0];
 199             vdwjidx0B        = 2*vdwtype[jnrB+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             r00              = _mm_mul_pd(rsq00,rinv00);
 206
 207             /* Compute parameters for interactions between i and j atoms */
 208             qq00             = _mm_mul_pd(iq0,jq0);
 209             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 210                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 211
 212             /* Calculate table index by multiplying r with table scale and truncate to integer */
 213             rt               = _mm_mul_pd(r00,vftabscale);
 214             vfitab           = _mm_cvttpd_epi32(rt);
 215 #ifdef __XOP__
 216             vfeps            = _mm_frcz_pd(rt);
 217 #else
 218             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 219 #endif
 220             twovfeps         = _mm_add_pd(vfeps,vfeps);
 221             vfitab           = _mm_slli_epi32(vfitab,3);
 222
 223             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 224             isaprod          = _mm_mul_pd(isai0,isaj0);
 225             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 226             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 227
 228             /* Calculate generalized born table index - this is a separate table from the normal one,
 229              * but we use the same procedure by multiplying r with scale and truncating to integer.
 230              */
 231             rt               = _mm_mul_pd(r00,gbscale);
 232             gbitab           = _mm_cvttpd_epi32(rt);
 233 #ifdef __XOP__
 234             gbeps            = _mm_frcz_pd(rt);
 235 #else
 236             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 237 #endif
 238             gbitab           = _mm_slli_epi32(gbitab,2);
 239
 240             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 241             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 242             GMX_MM_TRANSPOSE2_PD(Y,F);
 243             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 244             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 245             GMX_MM_TRANSPOSE2_PD(G,H);
 246             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 247             VV               = _mm_macc_pd(gbeps,Fp,Y);
 248             vgb              = _mm_mul_pd(gbqqfactor,VV);
 249
 250             twogbeps         = _mm_add_pd(gbeps,gbeps);
 251             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 252             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 253             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 254             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 255             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 256             velec            = _mm_mul_pd(qq00,rinv00);
 257             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 258
 259             /* CUBIC SPLINE TABLE DISPERSION */
 260             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 261             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 262             GMX_MM_TRANSPOSE2_PD(Y,F);
 263             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 264             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 265             GMX_MM_TRANSPOSE2_PD(G,H);
 266             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 267             VV               = _mm_macc_pd(vfeps,Fp,Y);
 268             vvdw6            = _mm_mul_pd(c6_00,VV);
 269             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 270             fvdw6            = _mm_mul_pd(c6_00,FF);
 271
 272             /* CUBIC SPLINE TABLE REPULSION */
 273             vfitab           = _mm_add_epi32(vfitab,ifour);
 274             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 275             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 276             GMX_MM_TRANSPOSE2_PD(Y,F);
 277             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 278             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 279             GMX_MM_TRANSPOSE2_PD(G,H);
 280             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 281             VV               = _mm_macc_pd(vfeps,Fp,Y);
 282             vvdw12           = _mm_mul_pd(c12_00,VV);
 283             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 284             fvdw12           = _mm_mul_pd(c12_00,FF);
 285             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 286             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             velecsum         = _mm_add_pd(velecsum,velec);
 290             vgbsum           = _mm_add_pd(vgbsum,vgb);
 291             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 292
 293             fscal            = _mm_add_pd(felec,fvdw);
 294
 295             /* Update vectorial force */
 296             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 297             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 298             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 299
 300             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 301                                                    _mm_mul_pd(dx00,fscal),
 302                                                    _mm_mul_pd(dy00,fscal),
 303                                                    _mm_mul_pd(dz00,fscal));
 304
 305             /* Inner loop uses 95 flops */
 306         }
 307
 308         if(jidx<j_index_end)
 309         {
 310
 311             jnrA             = jjnr[jidx];
 312             j_coord_offsetA  = DIM*jnrA;
 313
 314             /* load j atom coordinates */
 315             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 316                                               &jx0,&jy0,&jz0);
 317
 318             /* Calculate displacement vector */
 319             dx00             = _mm_sub_pd(ix0,jx0);
 320             dy00             = _mm_sub_pd(iy0,jy0);
 321             dz00             = _mm_sub_pd(iz0,jz0);
 322
 323             /* Calculate squared distance and things based on it */
 324             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 325
 326             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 327
 328             /* Load parameters for j particles */
 329             jq0              = _mm_load_sd(charge+jnrA+0);
 330             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 331             vdwjidx0A        = 2*vdwtype[jnrA+0];
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r00              = _mm_mul_pd(rsq00,rinv00);
 338
 339             /* Compute parameters for interactions between i and j atoms */
 340             qq00             = _mm_mul_pd(iq0,jq0);
 341             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 342
 343             /* Calculate table index by multiplying r with table scale and truncate to integer */
 344             rt               = _mm_mul_pd(r00,vftabscale);
 345             vfitab           = _mm_cvttpd_epi32(rt);
 346 #ifdef __XOP__
 347             vfeps            = _mm_frcz_pd(rt);
 348 #else
 349             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 350 #endif
 351             twovfeps         = _mm_add_pd(vfeps,vfeps);
 352             vfitab           = _mm_slli_epi32(vfitab,3);
 353
 354             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 355             isaprod          = _mm_mul_pd(isai0,isaj0);
 356             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 357             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 358
 359             /* Calculate generalized born table index - this is a separate table from the normal one,
 360              * but we use the same procedure by multiplying r with scale and truncating to integer.
 361              */
 362             rt               = _mm_mul_pd(r00,gbscale);
 363             gbitab           = _mm_cvttpd_epi32(rt);
 364 #ifdef __XOP__
 365             gbeps            = _mm_frcz_pd(rt);
 366 #else
 367             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 368 #endif
 369             gbitab           = _mm_slli_epi32(gbitab,2);
 370
 371             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 372             F                = _mm_setzero_pd();
 373             GMX_MM_TRANSPOSE2_PD(Y,F);
 374             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 375             H                = _mm_setzero_pd();
 376             GMX_MM_TRANSPOSE2_PD(G,H);
 377             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 378             VV               = _mm_macc_pd(gbeps,Fp,Y);
 379             vgb              = _mm_mul_pd(gbqqfactor,VV);
 380
 381             twogbeps         = _mm_add_pd(gbeps,gbeps);
 382             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 383             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 384             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 385             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 386             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 387             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 388             velec            = _mm_mul_pd(qq00,rinv00);
 389             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 390
 391             /* CUBIC SPLINE TABLE DISPERSION */
 392             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 393             F                = _mm_setzero_pd();
 394             GMX_MM_TRANSPOSE2_PD(Y,F);
 395             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 396             H                = _mm_setzero_pd();
 397             GMX_MM_TRANSPOSE2_PD(G,H);
 398             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 399             VV               = _mm_macc_pd(vfeps,Fp,Y);
 400             vvdw6            = _mm_mul_pd(c6_00,VV);
 401             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 402             fvdw6            = _mm_mul_pd(c6_00,FF);
 403
 404             /* CUBIC SPLINE TABLE REPULSION */
 405             vfitab           = _mm_add_epi32(vfitab,ifour);
 406             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 407             F                = _mm_setzero_pd();
 408             GMX_MM_TRANSPOSE2_PD(Y,F);
 409             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 410             H                = _mm_setzero_pd();
 411             GMX_MM_TRANSPOSE2_PD(G,H);
 412             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 413             VV               = _mm_macc_pd(vfeps,Fp,Y);
 414             vvdw12           = _mm_mul_pd(c12_00,VV);
 415             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 416             fvdw12           = _mm_mul_pd(c12_00,FF);
 417             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 418             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 422             velecsum         = _mm_add_pd(velecsum,velec);
 423             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 424             vgbsum           = _mm_add_pd(vgbsum,vgb);
 425             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 426             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 427
 428             fscal            = _mm_add_pd(felec,fvdw);
 429
 430             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 431
 432             /* Update vectorial force */
 433             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 434             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 435             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 436
 437             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 438                                                    _mm_mul_pd(dx00,fscal),
 439                                                    _mm_mul_pd(dy00,fscal),
 440                                                    _mm_mul_pd(dz00,fscal));
 441
 442             /* Inner loop uses 95 flops */
 443         }
 444
 445         /* End of innermost loop */
 446
 447         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 448                                               f+i_coord_offset,fshift+i_shift_offset);
 449
 450         ggid                        = gid[iidx];
 451         /* Update potential energies */
 452         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 453         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 454         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 455         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 456         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 457
 458         /* Increment number of inner iterations */
 459         inneriter                  += j_index_end - j_index_start;
 460
 461         /* Outer loop uses 10 flops */
 462     }
 463
 464     /* Increment number of outer iterations */
 465     outeriter        += nri;
 466
 467     /* Update outer/inner flops */
 468
 469     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*95);
 470 }
 471 /*
 472  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 473  * Electrostatics interaction: GeneralizedBorn
 474  * VdW interaction:            CubicSplineTable
 475  * Geometry:                   Particle-Particle
 476  * Calculate force/pot:        Force
 477  */
 478 void
 479 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 480                     (t_nblist                    * gmx_restrict       nlist,
 481                      rvec                        * gmx_restrict          xx,
 482                      rvec                        * gmx_restrict          ff,
 483                      t_forcerec                  * gmx_restrict          fr,
 484                      t_mdatoms                   * gmx_restrict     mdatoms,
 485                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 486                      t_nrnb                      * gmx_restrict        nrnb)
 487 {
 488     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 489      * just 0 for non-waters.
 490      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 491      * jnr indices corresponding to data put in the four positions in the SIMD register.
 492      */
 493     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 494     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 495     int              jnrA,jnrB;
 496     int              j_coord_offsetA,j_coord_offsetB;
 497     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 498     real             rcutoff_scalar;
 499     real             *shiftvec,*fshift,*x,*f;
 500     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 501     int              vdwioffset0;
 502     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 503     int              vdwjidx0A,vdwjidx0B;
 504     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 505     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 506     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 507     real             *charge;
 508     __m128i          gbitab;
 509     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 510     __m128d          minushalf = _mm_set1_pd(-0.5);
 511     real             *invsqrta,*dvda,*gbtab;
 512     int              nvdwtype;
 513     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 514     int              *vdwtype;
 515     real             *vdwparam;
 516     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 517     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 518     __m128i          vfitab;
 519     __m128i          ifour       = _mm_set1_epi32(4);
 520     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 521     real             *vftab;
 522     __m128d          dummy_mask,cutoff_mask;
 523     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 524     __m128d          one     = _mm_set1_pd(1.0);
 525     __m128d          two     = _mm_set1_pd(2.0);
 526     x                = xx[0];
 527     f                = ff[0];
 528
 529     nri              = nlist->nri;
 530     iinr             = nlist->iinr;
 531     jindex           = nlist->jindex;
 532     jjnr             = nlist->jjnr;
 533     shiftidx         = nlist->shift;
 534     gid              = nlist->gid;
 535     shiftvec         = fr->shift_vec[0];
 536     fshift           = fr->fshift[0];
 537     facel            = _mm_set1_pd(fr->epsfac);
 538     charge           = mdatoms->chargeA;
 539     nvdwtype         = fr->ntype;
 540     vdwparam         = fr->nbfp;
 541     vdwtype          = mdatoms->typeA;
 542
 543     vftab            = kernel_data->table_vdw->data;
 544     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 545
 546     invsqrta         = fr->invsqrta;
 547     dvda             = fr->dvda;
 548     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 549     gbtab            = fr->gbtab.data;
 550     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 551
 552     /* Avoid stupid compiler warnings */
 553     jnrA = jnrB = 0;
 554     j_coord_offsetA = 0;
 555     j_coord_offsetB = 0;
 556
 557     outeriter        = 0;
 558     inneriter        = 0;
 559
 560     /* Start outer loop over neighborlists */
 561     for(iidx=0; iidx<nri; iidx++)
 562     {
 563         /* Load shift vector for this list */
 564         i_shift_offset   = DIM*shiftidx[iidx];
 565
 566         /* Load limits for loop over neighbors */
 567         j_index_start    = jindex[iidx];
 568         j_index_end      = jindex[iidx+1];
 569
 570         /* Get outer coordinate index */
 571         inr              = iinr[iidx];
 572         i_coord_offset   = DIM*inr;
 573
 574         /* Load i particle coords and add shift vector */
 575         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 576
 577         fix0             = _mm_setzero_pd();
 578         fiy0             = _mm_setzero_pd();
 579         fiz0             = _mm_setzero_pd();
 580
 581         /* Load parameters for i particles */
 582         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 583         isai0            = _mm_load1_pd(invsqrta+inr+0);
 584         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 585
 586         dvdasum          = _mm_setzero_pd();
 587
 588         /* Start inner kernel loop */
 589         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 590         {
 591
 592             /* Get j neighbor index, and coordinate index */
 593             jnrA             = jjnr[jidx];
 594             jnrB             = jjnr[jidx+1];
 595             j_coord_offsetA  = DIM*jnrA;
 596             j_coord_offsetB  = DIM*jnrB;
 597
 598             /* load j atom coordinates */
 599             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 600                                               &jx0,&jy0,&jz0);
 601
 602             /* Calculate displacement vector */
 603             dx00             = _mm_sub_pd(ix0,jx0);
 604             dy00             = _mm_sub_pd(iy0,jy0);
 605             dz00             = _mm_sub_pd(iz0,jz0);
 606
 607             /* Calculate squared distance and things based on it */
 608             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 609
 610             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 611
 612             /* Load parameters for j particles */
 613             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 614             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 615             vdwjidx0A        = 2*vdwtype[jnrA+0];
 616             vdwjidx0B        = 2*vdwtype[jnrB+0];
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             r00              = _mm_mul_pd(rsq00,rinv00);
 623
 624             /* Compute parameters for interactions between i and j atoms */
 625             qq00             = _mm_mul_pd(iq0,jq0);
 626             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 627                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 628
 629             /* Calculate table index by multiplying r with table scale and truncate to integer */
 630             rt               = _mm_mul_pd(r00,vftabscale);
 631             vfitab           = _mm_cvttpd_epi32(rt);
 632 #ifdef __XOP__
 633             vfeps            = _mm_frcz_pd(rt);
 634 #else
 635             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 636 #endif
 637             twovfeps         = _mm_add_pd(vfeps,vfeps);
 638             vfitab           = _mm_slli_epi32(vfitab,3);
 639
 640             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 641             isaprod          = _mm_mul_pd(isai0,isaj0);
 642             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 643             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 644
 645             /* Calculate generalized born table index - this is a separate table from the normal one,
 646              * but we use the same procedure by multiplying r with scale and truncating to integer.
 647              */
 648             rt               = _mm_mul_pd(r00,gbscale);
 649             gbitab           = _mm_cvttpd_epi32(rt);
 650 #ifdef __XOP__
 651             gbeps            = _mm_frcz_pd(rt);
 652 #else
 653             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 654 #endif
 655             gbitab           = _mm_slli_epi32(gbitab,2);
 656
 657             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 658             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 659             GMX_MM_TRANSPOSE2_PD(Y,F);
 660             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 661             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 662             GMX_MM_TRANSPOSE2_PD(G,H);
 663             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 664             VV               = _mm_macc_pd(gbeps,Fp,Y);
 665             vgb              = _mm_mul_pd(gbqqfactor,VV);
 666
 667             twogbeps         = _mm_add_pd(gbeps,gbeps);
 668             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 669             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 670             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 671             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 672             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 673             velec            = _mm_mul_pd(qq00,rinv00);
 674             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 675
 676             /* CUBIC SPLINE TABLE DISPERSION */
 677             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 678             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 679             GMX_MM_TRANSPOSE2_PD(Y,F);
 680             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 681             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 682             GMX_MM_TRANSPOSE2_PD(G,H);
 683             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 684             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 685             fvdw6            = _mm_mul_pd(c6_00,FF);
 686
 687             /* CUBIC SPLINE TABLE REPULSION */
 688             vfitab           = _mm_add_epi32(vfitab,ifour);
 689             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 690             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 691             GMX_MM_TRANSPOSE2_PD(Y,F);
 692             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 693             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 694             GMX_MM_TRANSPOSE2_PD(G,H);
 695             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 696             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 697             fvdw12           = _mm_mul_pd(c12_00,FF);
 698             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 699
 700             fscal            = _mm_add_pd(felec,fvdw);
 701
 702             /* Update vectorial force */
 703             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 704             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 705             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 706
 707             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 708                                                    _mm_mul_pd(dx00,fscal),
 709                                                    _mm_mul_pd(dy00,fscal),
 710                                                    _mm_mul_pd(dz00,fscal));
 711
 712             /* Inner loop uses 85 flops */
 713         }
 714
 715         if(jidx<j_index_end)
 716         {
 717
 718             jnrA             = jjnr[jidx];
 719             j_coord_offsetA  = DIM*jnrA;
 720
 721             /* load j atom coordinates */
 722             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 723                                               &jx0,&jy0,&jz0);
 724
 725             /* Calculate displacement vector */
 726             dx00             = _mm_sub_pd(ix0,jx0);
 727             dy00             = _mm_sub_pd(iy0,jy0);
 728             dz00             = _mm_sub_pd(iz0,jz0);
 729
 730             /* Calculate squared distance and things based on it */
 731             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 732
 733             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 734
 735             /* Load parameters for j particles */
 736             jq0              = _mm_load_sd(charge+jnrA+0);
 737             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 738             vdwjidx0A        = 2*vdwtype[jnrA+0];
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             r00              = _mm_mul_pd(rsq00,rinv00);
 745
 746             /* Compute parameters for interactions between i and j atoms */
 747             qq00             = _mm_mul_pd(iq0,jq0);
 748             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 749
 750             /* Calculate table index by multiplying r with table scale and truncate to integer */
 751             rt               = _mm_mul_pd(r00,vftabscale);
 752             vfitab           = _mm_cvttpd_epi32(rt);
 753 #ifdef __XOP__
 754             vfeps            = _mm_frcz_pd(rt);
 755 #else
 756             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 757 #endif
 758             twovfeps         = _mm_add_pd(vfeps,vfeps);
 759             vfitab           = _mm_slli_epi32(vfitab,3);
 760
 761             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 762             isaprod          = _mm_mul_pd(isai0,isaj0);
 763             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 764             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 765
 766             /* Calculate generalized born table index - this is a separate table from the normal one,
 767              * but we use the same procedure by multiplying r with scale and truncating to integer.
 768              */
 769             rt               = _mm_mul_pd(r00,gbscale);
 770             gbitab           = _mm_cvttpd_epi32(rt);
 771 #ifdef __XOP__
 772             gbeps            = _mm_frcz_pd(rt);
 773 #else
 774             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 775 #endif
 776             gbitab           = _mm_slli_epi32(gbitab,2);
 777
 778             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 779             F                = _mm_setzero_pd();
 780             GMX_MM_TRANSPOSE2_PD(Y,F);
 781             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 782             H                = _mm_setzero_pd();
 783             GMX_MM_TRANSPOSE2_PD(G,H);
 784             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 785             VV               = _mm_macc_pd(gbeps,Fp,Y);
 786             vgb              = _mm_mul_pd(gbqqfactor,VV);
 787
 788             twogbeps         = _mm_add_pd(gbeps,gbeps);
 789             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 790             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 791             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 792             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 793             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 794             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 795             velec            = _mm_mul_pd(qq00,rinv00);
 796             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 797
 798             /* CUBIC SPLINE TABLE DISPERSION */
 799             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 800             F                = _mm_setzero_pd();
 801             GMX_MM_TRANSPOSE2_PD(Y,F);
 802             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 803             H                = _mm_setzero_pd();
 804             GMX_MM_TRANSPOSE2_PD(G,H);
 805             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 806             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 807             fvdw6            = _mm_mul_pd(c6_00,FF);
 808
 809             /* CUBIC SPLINE TABLE REPULSION */
 810             vfitab           = _mm_add_epi32(vfitab,ifour);
 811             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 812             F                = _mm_setzero_pd();
 813             GMX_MM_TRANSPOSE2_PD(Y,F);
 814             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 815             H                = _mm_setzero_pd();
 816             GMX_MM_TRANSPOSE2_PD(G,H);
 817             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 818             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 819             fvdw12           = _mm_mul_pd(c12_00,FF);
 820             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 821
 822             fscal            = _mm_add_pd(felec,fvdw);
 823
 824             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 825
 826             /* Update vectorial force */
 827             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 828             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 829             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 830
 831             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 832                                                    _mm_mul_pd(dx00,fscal),
 833                                                    _mm_mul_pd(dy00,fscal),
 834                                                    _mm_mul_pd(dz00,fscal));
 835
 836             /* Inner loop uses 85 flops */
 837         }
 838
 839         /* End of innermost loop */
 840
 841         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 842                                               f+i_coord_offset,fshift+i_shift_offset);
 843
 844         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 845         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 846
 847         /* Increment number of inner iterations */
 848         inneriter                  += j_index_end - j_index_start;
 849
 850         /* Outer loop uses 7 flops */
 851     }
 852
 853     /* Increment number of outer iterations */
 854     outeriter        += nri;
 855
 856     /* Update outer/inner flops */
 857
 858     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*85);
 859 }