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, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: GeneralizedBorn
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          gbitab;
  90     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
  91     __m128d          minushalf = _mm_set1_pd(-0.5);
  92     real             *invsqrta,*dvda,*gbtab;
  93     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 102     real             *vftab;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     vftab            = kernel_data->table_vdw->data;
 125     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 126
 127     invsqrta         = fr->invsqrta;
 128     dvda             = fr->dvda;
 129     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 130     gbtab            = fr->gbtab.data;
 131     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 157
 158         fix0             = _mm_setzero_pd();
 159         fiy0             = _mm_setzero_pd();
 160         fiz0             = _mm_setzero_pd();
 161
 162         /* Load parameters for i particles */
 163         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 164         isai0            = _mm_load1_pd(invsqrta+inr+0);
 165         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 166
 167         /* Reset potential sums */
 168         velecsum         = _mm_setzero_pd();
 169         vgbsum           = _mm_setzero_pd();
 170         vvdwsum          = _mm_setzero_pd();
 171         dvdasum          = _mm_setzero_pd();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_pd(ix0,jx0);
 189             dy00             = _mm_sub_pd(iy0,jy0);
 190             dz00             = _mm_sub_pd(iz0,jz0);
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 194
 195             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 196
 197             /* Load parameters for j particles */
 198             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 199             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 200             vdwjidx0A        = 2*vdwtype[jnrA+0];
 201             vdwjidx0B        = 2*vdwtype[jnrB+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = _mm_mul_pd(rsq00,rinv00);
 208
 209             /* Compute parameters for interactions between i and j atoms */
 210             qq00             = _mm_mul_pd(iq0,jq0);
 211             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 212                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 213
 214             /* Calculate table index by multiplying r with table scale and truncate to integer */
 215             rt               = _mm_mul_pd(r00,vftabscale);
 216             vfitab           = _mm_cvttpd_epi32(rt);
 217 #ifdef __XOP__
 218             vfeps            = _mm_frcz_pd(rt);
 219 #else
 220             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 221 #endif
 222             twovfeps         = _mm_add_pd(vfeps,vfeps);
 223             vfitab           = _mm_slli_epi32(vfitab,3);
 224
 225             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 226             isaprod          = _mm_mul_pd(isai0,isaj0);
 227             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 228             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 229
 230             /* Calculate generalized born table index - this is a separate table from the normal one,
 231              * but we use the same procedure by multiplying r with scale and truncating to integer.
 232              */
 233             rt               = _mm_mul_pd(r00,gbscale);
 234             gbitab           = _mm_cvttpd_epi32(rt);
 235 #ifdef __XOP__
 236             gbeps            = _mm_frcz_pd(rt);
 237 #else
 238             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 239 #endif
 240             gbitab           = _mm_slli_epi32(gbitab,2);
 241
 242             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 243             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 244             GMX_MM_TRANSPOSE2_PD(Y,F);
 245             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 246             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 247             GMX_MM_TRANSPOSE2_PD(G,H);
 248             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 249             VV               = _mm_macc_pd(gbeps,Fp,Y);
 250             vgb              = _mm_mul_pd(gbqqfactor,VV);
 251
 252             twogbeps         = _mm_add_pd(gbeps,gbeps);
 253             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 254             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 255             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 256             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 257             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 258             velec            = _mm_mul_pd(qq00,rinv00);
 259             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 260
 261             /* CUBIC SPLINE TABLE DISPERSION */
 262             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 263             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 264             GMX_MM_TRANSPOSE2_PD(Y,F);
 265             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 266             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 267             GMX_MM_TRANSPOSE2_PD(G,H);
 268             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 269             VV               = _mm_macc_pd(vfeps,Fp,Y);
 270             vvdw6            = _mm_mul_pd(c6_00,VV);
 271             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 272             fvdw6            = _mm_mul_pd(c6_00,FF);
 273
 274             /* CUBIC SPLINE TABLE REPULSION */
 275             vfitab           = _mm_add_epi32(vfitab,ifour);
 276             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 277             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 278             GMX_MM_TRANSPOSE2_PD(Y,F);
 279             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 280             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 281             GMX_MM_TRANSPOSE2_PD(G,H);
 282             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 283             VV               = _mm_macc_pd(vfeps,Fp,Y);
 284             vvdw12           = _mm_mul_pd(c12_00,VV);
 285             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 286             fvdw12           = _mm_mul_pd(c12_00,FF);
 287             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 288             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _mm_add_pd(velecsum,velec);
 292             vgbsum           = _mm_add_pd(vgbsum,vgb);
 293             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 294
 295             fscal            = _mm_add_pd(felec,fvdw);
 296
 297             /* Update vectorial force */
 298             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 299             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 300             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 301
 302             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 303                                                    _mm_mul_pd(dx00,fscal),
 304                                                    _mm_mul_pd(dy00,fscal),
 305                                                    _mm_mul_pd(dz00,fscal));
 306
 307             /* Inner loop uses 95 flops */
 308         }
 309
 310         if(jidx<j_index_end)
 311         {
 312
 313             jnrA             = jjnr[jidx];
 314             j_coord_offsetA  = DIM*jnrA;
 315
 316             /* load j atom coordinates */
 317             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 318                                               &jx0,&jy0,&jz0);
 319
 320             /* Calculate displacement vector */
 321             dx00             = _mm_sub_pd(ix0,jx0);
 322             dy00             = _mm_sub_pd(iy0,jy0);
 323             dz00             = _mm_sub_pd(iz0,jz0);
 324
 325             /* Calculate squared distance and things based on it */
 326             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 327
 328             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 329
 330             /* Load parameters for j particles */
 331             jq0              = _mm_load_sd(charge+jnrA+0);
 332             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 333             vdwjidx0A        = 2*vdwtype[jnrA+0];
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             r00              = _mm_mul_pd(rsq00,rinv00);
 340
 341             /* Compute parameters for interactions between i and j atoms */
 342             qq00             = _mm_mul_pd(iq0,jq0);
 343             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 344
 345             /* Calculate table index by multiplying r with table scale and truncate to integer */
 346             rt               = _mm_mul_pd(r00,vftabscale);
 347             vfitab           = _mm_cvttpd_epi32(rt);
 348 #ifdef __XOP__
 349             vfeps            = _mm_frcz_pd(rt);
 350 #else
 351             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 352 #endif
 353             twovfeps         = _mm_add_pd(vfeps,vfeps);
 354             vfitab           = _mm_slli_epi32(vfitab,3);
 355
 356             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 357             isaprod          = _mm_mul_pd(isai0,isaj0);
 358             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 359             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 360
 361             /* Calculate generalized born table index - this is a separate table from the normal one,
 362              * but we use the same procedure by multiplying r with scale and truncating to integer.
 363              */
 364             rt               = _mm_mul_pd(r00,gbscale);
 365             gbitab           = _mm_cvttpd_epi32(rt);
 366 #ifdef __XOP__
 367             gbeps            = _mm_frcz_pd(rt);
 368 #else
 369             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 370 #endif
 371             gbitab           = _mm_slli_epi32(gbitab,2);
 372
 373             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 374             F                = _mm_setzero_pd();
 375             GMX_MM_TRANSPOSE2_PD(Y,F);
 376             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 377             H                = _mm_setzero_pd();
 378             GMX_MM_TRANSPOSE2_PD(G,H);
 379             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 380             VV               = _mm_macc_pd(gbeps,Fp,Y);
 381             vgb              = _mm_mul_pd(gbqqfactor,VV);
 382
 383             twogbeps         = _mm_add_pd(gbeps,gbeps);
 384             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 385             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 386             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 387             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 388             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 389             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 390             velec            = _mm_mul_pd(qq00,rinv00);
 391             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 392
 393             /* CUBIC SPLINE TABLE DISPERSION */
 394             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 395             F                = _mm_setzero_pd();
 396             GMX_MM_TRANSPOSE2_PD(Y,F);
 397             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 398             H                = _mm_setzero_pd();
 399             GMX_MM_TRANSPOSE2_PD(G,H);
 400             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 401             VV               = _mm_macc_pd(vfeps,Fp,Y);
 402             vvdw6            = _mm_mul_pd(c6_00,VV);
 403             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 404             fvdw6            = _mm_mul_pd(c6_00,FF);
 405
 406             /* CUBIC SPLINE TABLE REPULSION */
 407             vfitab           = _mm_add_epi32(vfitab,ifour);
 408             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 409             F                = _mm_setzero_pd();
 410             GMX_MM_TRANSPOSE2_PD(Y,F);
 411             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 412             H                = _mm_setzero_pd();
 413             GMX_MM_TRANSPOSE2_PD(G,H);
 414             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 415             VV               = _mm_macc_pd(vfeps,Fp,Y);
 416             vvdw12           = _mm_mul_pd(c12_00,VV);
 417             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 418             fvdw12           = _mm_mul_pd(c12_00,FF);
 419             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 420             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 424             velecsum         = _mm_add_pd(velecsum,velec);
 425             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 426             vgbsum           = _mm_add_pd(vgbsum,vgb);
 427             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 428             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 429
 430             fscal            = _mm_add_pd(felec,fvdw);
 431
 432             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 433
 434             /* Update vectorial force */
 435             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 436             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 437             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 438
 439             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 440                                                    _mm_mul_pd(dx00,fscal),
 441                                                    _mm_mul_pd(dy00,fscal),
 442                                                    _mm_mul_pd(dz00,fscal));
 443
 444             /* Inner loop uses 95 flops */
 445         }
 446
 447         /* End of innermost loop */
 448
 449         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 450                                               f+i_coord_offset,fshift+i_shift_offset);
 451
 452         ggid                        = gid[iidx];
 453         /* Update potential energies */
 454         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 455         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 456         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 457         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 458         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 459
 460         /* Increment number of inner iterations */
 461         inneriter                  += j_index_end - j_index_start;
 462
 463         /* Outer loop uses 10 flops */
 464     }
 465
 466     /* Increment number of outer iterations */
 467     outeriter        += nri;
 468
 469     /* Update outer/inner flops */
 470
 471     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*95);
 472 }
 473 /*
 474  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 475  * Electrostatics interaction: GeneralizedBorn
 476  * VdW interaction:            CubicSplineTable
 477  * Geometry:                   Particle-Particle
 478  * Calculate force/pot:        Force
 479  */
 480 void
 481 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 482                     (t_nblist                    * gmx_restrict       nlist,
 483                      rvec                        * gmx_restrict          xx,
 484                      rvec                        * gmx_restrict          ff,
 485                      t_forcerec                  * gmx_restrict          fr,
 486                      t_mdatoms                   * gmx_restrict     mdatoms,
 487                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 488                      t_nrnb                      * gmx_restrict        nrnb)
 489 {
 490     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 491      * just 0 for non-waters.
 492      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 493      * jnr indices corresponding to data put in the four positions in the SIMD register.
 494      */
 495     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 496     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 497     int              jnrA,jnrB;
 498     int              j_coord_offsetA,j_coord_offsetB;
 499     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 500     real             rcutoff_scalar;
 501     real             *shiftvec,*fshift,*x,*f;
 502     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 503     int              vdwioffset0;
 504     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 505     int              vdwjidx0A,vdwjidx0B;
 506     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 507     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 508     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 509     real             *charge;
 510     __m128i          gbitab;
 511     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 512     __m128d          minushalf = _mm_set1_pd(-0.5);
 513     real             *invsqrta,*dvda,*gbtab;
 514     int              nvdwtype;
 515     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 516     int              *vdwtype;
 517     real             *vdwparam;
 518     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 519     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 520     __m128i          vfitab;
 521     __m128i          ifour       = _mm_set1_epi32(4);
 522     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 523     real             *vftab;
 524     __m128d          dummy_mask,cutoff_mask;
 525     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 526     __m128d          one     = _mm_set1_pd(1.0);
 527     __m128d          two     = _mm_set1_pd(2.0);
 528     x                = xx[0];
 529     f                = ff[0];
 530
 531     nri              = nlist->nri;
 532     iinr             = nlist->iinr;
 533     jindex           = nlist->jindex;
 534     jjnr             = nlist->jjnr;
 535     shiftidx         = nlist->shift;
 536     gid              = nlist->gid;
 537     shiftvec         = fr->shift_vec[0];
 538     fshift           = fr->fshift[0];
 539     facel            = _mm_set1_pd(fr->epsfac);
 540     charge           = mdatoms->chargeA;
 541     nvdwtype         = fr->ntype;
 542     vdwparam         = fr->nbfp;
 543     vdwtype          = mdatoms->typeA;
 544
 545     vftab            = kernel_data->table_vdw->data;
 546     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 547
 548     invsqrta         = fr->invsqrta;
 549     dvda             = fr->dvda;
 550     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 551     gbtab            = fr->gbtab.data;
 552     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 553
 554     /* Avoid stupid compiler warnings */
 555     jnrA = jnrB = 0;
 556     j_coord_offsetA = 0;
 557     j_coord_offsetB = 0;
 558
 559     outeriter        = 0;
 560     inneriter        = 0;
 561
 562     /* Start outer loop over neighborlists */
 563     for(iidx=0; iidx<nri; iidx++)
 564     {
 565         /* Load shift vector for this list */
 566         i_shift_offset   = DIM*shiftidx[iidx];
 567
 568         /* Load limits for loop over neighbors */
 569         j_index_start    = jindex[iidx];
 570         j_index_end      = jindex[iidx+1];
 571
 572         /* Get outer coordinate index */
 573         inr              = iinr[iidx];
 574         i_coord_offset   = DIM*inr;
 575
 576         /* Load i particle coords and add shift vector */
 577         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 578
 579         fix0             = _mm_setzero_pd();
 580         fiy0             = _mm_setzero_pd();
 581         fiz0             = _mm_setzero_pd();
 582
 583         /* Load parameters for i particles */
 584         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 585         isai0            = _mm_load1_pd(invsqrta+inr+0);
 586         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 587
 588         dvdasum          = _mm_setzero_pd();
 589
 590         /* Start inner kernel loop */
 591         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 592         {
 593
 594             /* Get j neighbor index, and coordinate index */
 595             jnrA             = jjnr[jidx];
 596             jnrB             = jjnr[jidx+1];
 597             j_coord_offsetA  = DIM*jnrA;
 598             j_coord_offsetB  = DIM*jnrB;
 599
 600             /* load j atom coordinates */
 601             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 602                                               &jx0,&jy0,&jz0);
 603
 604             /* Calculate displacement vector */
 605             dx00             = _mm_sub_pd(ix0,jx0);
 606             dy00             = _mm_sub_pd(iy0,jy0);
 607             dz00             = _mm_sub_pd(iz0,jz0);
 608
 609             /* Calculate squared distance and things based on it */
 610             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 611
 612             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 613
 614             /* Load parameters for j particles */
 615             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 616             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 617             vdwjidx0A        = 2*vdwtype[jnrA+0];
 618             vdwjidx0B        = 2*vdwtype[jnrB+0];
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r00              = _mm_mul_pd(rsq00,rinv00);
 625
 626             /* Compute parameters for interactions between i and j atoms */
 627             qq00             = _mm_mul_pd(iq0,jq0);
 628             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 629                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 630
 631             /* Calculate table index by multiplying r with table scale and truncate to integer */
 632             rt               = _mm_mul_pd(r00,vftabscale);
 633             vfitab           = _mm_cvttpd_epi32(rt);
 634 #ifdef __XOP__
 635             vfeps            = _mm_frcz_pd(rt);
 636 #else
 637             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 638 #endif
 639             twovfeps         = _mm_add_pd(vfeps,vfeps);
 640             vfitab           = _mm_slli_epi32(vfitab,3);
 641
 642             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 643             isaprod          = _mm_mul_pd(isai0,isaj0);
 644             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 645             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 646
 647             /* Calculate generalized born table index - this is a separate table from the normal one,
 648              * but we use the same procedure by multiplying r with scale and truncating to integer.
 649              */
 650             rt               = _mm_mul_pd(r00,gbscale);
 651             gbitab           = _mm_cvttpd_epi32(rt);
 652 #ifdef __XOP__
 653             gbeps            = _mm_frcz_pd(rt);
 654 #else
 655             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 656 #endif
 657             gbitab           = _mm_slli_epi32(gbitab,2);
 658
 659             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 660             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 661             GMX_MM_TRANSPOSE2_PD(Y,F);
 662             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 663             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 664             GMX_MM_TRANSPOSE2_PD(G,H);
 665             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 666             VV               = _mm_macc_pd(gbeps,Fp,Y);
 667             vgb              = _mm_mul_pd(gbqqfactor,VV);
 668
 669             twogbeps         = _mm_add_pd(gbeps,gbeps);
 670             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 671             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 672             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 673             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 674             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 675             velec            = _mm_mul_pd(qq00,rinv00);
 676             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 677
 678             /* CUBIC SPLINE TABLE DISPERSION */
 679             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 680             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 681             GMX_MM_TRANSPOSE2_PD(Y,F);
 682             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 683             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 684             GMX_MM_TRANSPOSE2_PD(G,H);
 685             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 686             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 687             fvdw6            = _mm_mul_pd(c6_00,FF);
 688
 689             /* CUBIC SPLINE TABLE REPULSION */
 690             vfitab           = _mm_add_epi32(vfitab,ifour);
 691             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 692             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 693             GMX_MM_TRANSPOSE2_PD(Y,F);
 694             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 695             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 696             GMX_MM_TRANSPOSE2_PD(G,H);
 697             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 698             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 699             fvdw12           = _mm_mul_pd(c12_00,FF);
 700             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 701
 702             fscal            = _mm_add_pd(felec,fvdw);
 703
 704             /* Update vectorial force */
 705             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 706             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 707             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 708
 709             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 710                                                    _mm_mul_pd(dx00,fscal),
 711                                                    _mm_mul_pd(dy00,fscal),
 712                                                    _mm_mul_pd(dz00,fscal));
 713
 714             /* Inner loop uses 85 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             jnrA             = jjnr[jidx];
 721             j_coord_offsetA  = DIM*jnrA;
 722
 723             /* load j atom coordinates */
 724             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 725                                               &jx0,&jy0,&jz0);
 726
 727             /* Calculate displacement vector */
 728             dx00             = _mm_sub_pd(ix0,jx0);
 729             dy00             = _mm_sub_pd(iy0,jy0);
 730             dz00             = _mm_sub_pd(iz0,jz0);
 731
 732             /* Calculate squared distance and things based on it */
 733             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 734
 735             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 736
 737             /* Load parameters for j particles */
 738             jq0              = _mm_load_sd(charge+jnrA+0);
 739             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 740             vdwjidx0A        = 2*vdwtype[jnrA+0];
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             r00              = _mm_mul_pd(rsq00,rinv00);
 747
 748             /* Compute parameters for interactions between i and j atoms */
 749             qq00             = _mm_mul_pd(iq0,jq0);
 750             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 751
 752             /* Calculate table index by multiplying r with table scale and truncate to integer */
 753             rt               = _mm_mul_pd(r00,vftabscale);
 754             vfitab           = _mm_cvttpd_epi32(rt);
 755 #ifdef __XOP__
 756             vfeps            = _mm_frcz_pd(rt);
 757 #else
 758             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 759 #endif
 760             twovfeps         = _mm_add_pd(vfeps,vfeps);
 761             vfitab           = _mm_slli_epi32(vfitab,3);
 762
 763             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 764             isaprod          = _mm_mul_pd(isai0,isaj0);
 765             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 766             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 767
 768             /* Calculate generalized born table index - this is a separate table from the normal one,
 769              * but we use the same procedure by multiplying r with scale and truncating to integer.
 770              */
 771             rt               = _mm_mul_pd(r00,gbscale);
 772             gbitab           = _mm_cvttpd_epi32(rt);
 773 #ifdef __XOP__
 774             gbeps            = _mm_frcz_pd(rt);
 775 #else
 776             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 777 #endif
 778             gbitab           = _mm_slli_epi32(gbitab,2);
 779
 780             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 781             F                = _mm_setzero_pd();
 782             GMX_MM_TRANSPOSE2_PD(Y,F);
 783             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 784             H                = _mm_setzero_pd();
 785             GMX_MM_TRANSPOSE2_PD(G,H);
 786             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 787             VV               = _mm_macc_pd(gbeps,Fp,Y);
 788             vgb              = _mm_mul_pd(gbqqfactor,VV);
 789
 790             twogbeps         = _mm_add_pd(gbeps,gbeps);
 791             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 792             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 793             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 794             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 795             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 796             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 797             velec            = _mm_mul_pd(qq00,rinv00);
 798             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 799
 800             /* CUBIC SPLINE TABLE DISPERSION */
 801             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 802             F                = _mm_setzero_pd();
 803             GMX_MM_TRANSPOSE2_PD(Y,F);
 804             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 805             H                = _mm_setzero_pd();
 806             GMX_MM_TRANSPOSE2_PD(G,H);
 807             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 808             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 809             fvdw6            = _mm_mul_pd(c6_00,FF);
 810
 811             /* CUBIC SPLINE TABLE REPULSION */
 812             vfitab           = _mm_add_epi32(vfitab,ifour);
 813             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 814             F                = _mm_setzero_pd();
 815             GMX_MM_TRANSPOSE2_PD(Y,F);
 816             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 817             H                = _mm_setzero_pd();
 818             GMX_MM_TRANSPOSE2_PD(G,H);
 819             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 820             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 821             fvdw12           = _mm_mul_pd(c12_00,FF);
 822             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 823
 824             fscal            = _mm_add_pd(felec,fvdw);
 825
 826             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 827
 828             /* Update vectorial force */
 829             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 830             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 831             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 832
 833             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 834                                                    _mm_mul_pd(dx00,fscal),
 835                                                    _mm_mul_pd(dy00,fscal),
 836                                                    _mm_mul_pd(dz00,fscal));
 837
 838             /* Inner loop uses 85 flops */
 839         }
 840
 841         /* End of innermost loop */
 842
 843         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 844                                               f+i_coord_offset,fshift+i_shift_offset);
 845
 846         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 847         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 848
 849         /* Increment number of inner iterations */
 850         inneriter                  += j_index_end - j_index_start;
 851
 852         /* Outer loop uses 7 flops */
 853     }
 854
 855     /* Increment number of outer iterations */
 856     outeriter        += nri;
 857
 858     /* Update outer/inner flops */
 859
 860     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*85);
 861 }