src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRF_VdwNone_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  *
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  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "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_ElecRF_VdwNone_GeomP1P1_VF_avx_128_fma_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwNone_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     __m128d          dummy_mask,cutoff_mask;
  88     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  89     __m128d          one     = _mm_set1_pd(1.0);
  90     __m128d          two     = _mm_set1_pd(2.0);
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = _mm_set1_pd(fr->epsfac);
 103     charge           = mdatoms->chargeA;
 104     krf              = _mm_set1_pd(fr->ic->k_rf);
 105     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 106     crf              = _mm_set1_pd(fr->ic->c_rf);
 107
 108     /* Avoid stupid compiler warnings */
 109     jnrA = jnrB = 0;
 110     j_coord_offsetA = 0;
 111     j_coord_offsetB = 0;
 112
 113     outeriter        = 0;
 114     inneriter        = 0;
 115
 116     /* Start outer loop over neighborlists */
 117     for(iidx=0; iidx<nri; iidx++)
 118     {
 119         /* Load shift vector for this list */
 120         i_shift_offset   = DIM*shiftidx[iidx];
 121
 122         /* Load limits for loop over neighbors */
 123         j_index_start    = jindex[iidx];
 124         j_index_end      = jindex[iidx+1];
 125
 126         /* Get outer coordinate index */
 127         inr              = iinr[iidx];
 128         i_coord_offset   = DIM*inr;
 129
 130         /* Load i particle coords and add shift vector */
 131         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 132
 133         fix0             = _mm_setzero_pd();
 134         fiy0             = _mm_setzero_pd();
 135         fiz0             = _mm_setzero_pd();
 136
 137         /* Load parameters for i particles */
 138         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 139
 140         /* Reset potential sums */
 141         velecsum         = _mm_setzero_pd();
 142
 143         /* Start inner kernel loop */
 144         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 145         {
 146
 147             /* Get j neighbor index, and coordinate index */
 148             jnrA             = jjnr[jidx];
 149             jnrB             = jjnr[jidx+1];
 150             j_coord_offsetA  = DIM*jnrA;
 151             j_coord_offsetB  = DIM*jnrB;
 152
 153             /* load j atom coordinates */
 154             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 155                                               &jx0,&jy0,&jz0);
 156
 157             /* Calculate displacement vector */
 158             dx00             = _mm_sub_pd(ix0,jx0);
 159             dy00             = _mm_sub_pd(iy0,jy0);
 160             dz00             = _mm_sub_pd(iz0,jz0);
 161
 162             /* Calculate squared distance and things based on it */
 163             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 164
 165             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 166
 167             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 168
 169             /* Load parameters for j particles */
 170             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 171
 172             /**************************
 173              * CALCULATE INTERACTIONS *
 174              **************************/
 175
 176             /* Compute parameters for interactions between i and j atoms */
 177             qq00             = _mm_mul_pd(iq0,jq0);
 178
 179             /* REACTION-FIELD ELECTROSTATICS */
 180             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 181             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 182
 183             /* Update potential sum for this i atom from the interaction with this j atom. */
 184             velecsum         = _mm_add_pd(velecsum,velec);
 185
 186             fscal            = felec;
 187
 188             /* Update vectorial force */
 189             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 190             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 191             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 192
 193             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 194                                                    _mm_mul_pd(dx00,fscal),
 195                                                    _mm_mul_pd(dy00,fscal),
 196                                                    _mm_mul_pd(dz00,fscal));
 197
 198             /* Inner loop uses 35 flops */
 199         }
 200
 201         if(jidx<j_index_end)
 202         {
 203
 204             jnrA             = jjnr[jidx];
 205             j_coord_offsetA  = DIM*jnrA;
 206
 207             /* load j atom coordinates */
 208             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 209                                               &jx0,&jy0,&jz0);
 210
 211             /* Calculate displacement vector */
 212             dx00             = _mm_sub_pd(ix0,jx0);
 213             dy00             = _mm_sub_pd(iy0,jy0);
 214             dz00             = _mm_sub_pd(iz0,jz0);
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 218
 219             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 220
 221             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 222
 223             /* Load parameters for j particles */
 224             jq0              = _mm_load_sd(charge+jnrA+0);
 225
 226             /**************************
 227              * CALCULATE INTERACTIONS *
 228              **************************/
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             qq00             = _mm_mul_pd(iq0,jq0);
 232
 233             /* REACTION-FIELD ELECTROSTATICS */
 234             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 235             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 236
 237             /* Update potential sum for this i atom from the interaction with this j atom. */
 238             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 239             velecsum         = _mm_add_pd(velecsum,velec);
 240
 241             fscal            = felec;
 242
 243             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 244
 245             /* Update vectorial force */
 246             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 247             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 248             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 249
 250             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 251                                                    _mm_mul_pd(dx00,fscal),
 252                                                    _mm_mul_pd(dy00,fscal),
 253                                                    _mm_mul_pd(dz00,fscal));
 254
 255             /* Inner loop uses 35 flops */
 256         }
 257
 258         /* End of innermost loop */
 259
 260         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 261                                               f+i_coord_offset,fshift+i_shift_offset);
 262
 263         ggid                        = gid[iidx];
 264         /* Update potential energies */
 265         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 266
 267         /* Increment number of inner iterations */
 268         inneriter                  += j_index_end - j_index_start;
 269
 270         /* Outer loop uses 8 flops */
 271     }
 272
 273     /* Increment number of outer iterations */
 274     outeriter        += nri;
 275
 276     /* Update outer/inner flops */
 277
 278     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*35);
 279 }
 280 /*
 281  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_double
 282  * Electrostatics interaction: ReactionField
 283  * VdW interaction:            None
 284  * Geometry:                   Particle-Particle
 285  * Calculate force/pot:        Force
 286  */
 287 void
 288 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_128_fma_double
 289                     (t_nblist                    * gmx_restrict       nlist,
 290                      rvec                        * gmx_restrict          xx,
 291                      rvec                        * gmx_restrict          ff,
 292                      t_forcerec                  * gmx_restrict          fr,
 293                      t_mdatoms                   * gmx_restrict     mdatoms,
 294                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 295                      t_nrnb                      * gmx_restrict        nrnb)
 296 {
 297     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 298      * just 0 for non-waters.
 299      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 300      * jnr indices corresponding to data put in the four positions in the SIMD register.
 301      */
 302     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 303     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 304     int              jnrA,jnrB;
 305     int              j_coord_offsetA,j_coord_offsetB;
 306     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 307     real             rcutoff_scalar;
 308     real             *shiftvec,*fshift,*x,*f;
 309     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 310     int              vdwioffset0;
 311     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 312     int              vdwjidx0A,vdwjidx0B;
 313     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 314     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 315     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 316     real             *charge;
 317     __m128d          dummy_mask,cutoff_mask;
 318     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 319     __m128d          one     = _mm_set1_pd(1.0);
 320     __m128d          two     = _mm_set1_pd(2.0);
 321     x                = xx[0];
 322     f                = ff[0];
 323
 324     nri              = nlist->nri;
 325     iinr             = nlist->iinr;
 326     jindex           = nlist->jindex;
 327     jjnr             = nlist->jjnr;
 328     shiftidx         = nlist->shift;
 329     gid              = nlist->gid;
 330     shiftvec         = fr->shift_vec[0];
 331     fshift           = fr->fshift[0];
 332     facel            = _mm_set1_pd(fr->epsfac);
 333     charge           = mdatoms->chargeA;
 334     krf              = _mm_set1_pd(fr->ic->k_rf);
 335     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 336     crf              = _mm_set1_pd(fr->ic->c_rf);
 337
 338     /* Avoid stupid compiler warnings */
 339     jnrA = jnrB = 0;
 340     j_coord_offsetA = 0;
 341     j_coord_offsetB = 0;
 342
 343     outeriter        = 0;
 344     inneriter        = 0;
 345
 346     /* Start outer loop over neighborlists */
 347     for(iidx=0; iidx<nri; iidx++)
 348     {
 349         /* Load shift vector for this list */
 350         i_shift_offset   = DIM*shiftidx[iidx];
 351
 352         /* Load limits for loop over neighbors */
 353         j_index_start    = jindex[iidx];
 354         j_index_end      = jindex[iidx+1];
 355
 356         /* Get outer coordinate index */
 357         inr              = iinr[iidx];
 358         i_coord_offset   = DIM*inr;
 359
 360         /* Load i particle coords and add shift vector */
 361         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 362
 363         fix0             = _mm_setzero_pd();
 364         fiy0             = _mm_setzero_pd();
 365         fiz0             = _mm_setzero_pd();
 366
 367         /* Load parameters for i particles */
 368         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 369
 370         /* Start inner kernel loop */
 371         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 372         {
 373
 374             /* Get j neighbor index, and coordinate index */
 375             jnrA             = jjnr[jidx];
 376             jnrB             = jjnr[jidx+1];
 377             j_coord_offsetA  = DIM*jnrA;
 378             j_coord_offsetB  = DIM*jnrB;
 379
 380             /* load j atom coordinates */
 381             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 382                                               &jx0,&jy0,&jz0);
 383
 384             /* Calculate displacement vector */
 385             dx00             = _mm_sub_pd(ix0,jx0);
 386             dy00             = _mm_sub_pd(iy0,jy0);
 387             dz00             = _mm_sub_pd(iz0,jz0);
 388
 389             /* Calculate squared distance and things based on it */
 390             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 391
 392             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 393
 394             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 395
 396             /* Load parameters for j particles */
 397             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             /* Compute parameters for interactions between i and j atoms */
 404             qq00             = _mm_mul_pd(iq0,jq0);
 405
 406             /* REACTION-FIELD ELECTROSTATICS */
 407             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 408
 409             fscal            = felec;
 410
 411             /* Update vectorial force */
 412             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 413             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 414             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 415
 416             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 417                                                    _mm_mul_pd(dx00,fscal),
 418                                                    _mm_mul_pd(dy00,fscal),
 419                                                    _mm_mul_pd(dz00,fscal));
 420
 421             /* Inner loop uses 30 flops */
 422         }
 423
 424         if(jidx<j_index_end)
 425         {
 426
 427             jnrA             = jjnr[jidx];
 428             j_coord_offsetA  = DIM*jnrA;
 429
 430             /* load j atom coordinates */
 431             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 432                                               &jx0,&jy0,&jz0);
 433
 434             /* Calculate displacement vector */
 435             dx00             = _mm_sub_pd(ix0,jx0);
 436             dy00             = _mm_sub_pd(iy0,jy0);
 437             dz00             = _mm_sub_pd(iz0,jz0);
 438
 439             /* Calculate squared distance and things based on it */
 440             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 441
 442             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 443
 444             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 445
 446             /* Load parameters for j particles */
 447             jq0              = _mm_load_sd(charge+jnrA+0);
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             /* Compute parameters for interactions between i and j atoms */
 454             qq00             = _mm_mul_pd(iq0,jq0);
 455
 456             /* REACTION-FIELD ELECTROSTATICS */
 457             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 458
 459             fscal            = felec;
 460
 461             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 462
 463             /* Update vectorial force */
 464             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 465             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 466             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 467
 468             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 469                                                    _mm_mul_pd(dx00,fscal),
 470                                                    _mm_mul_pd(dy00,fscal),
 471                                                    _mm_mul_pd(dz00,fscal));
 472
 473             /* Inner loop uses 30 flops */
 474         }
 475
 476         /* End of innermost loop */
 477
 478         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 479                                               f+i_coord_offset,fshift+i_shift_offset);
 480
 481         /* Increment number of inner iterations */
 482         inneriter                  += j_index_end - j_index_start;
 483
 484         /* Outer loop uses 7 flops */
 485     }
 486
 487     /* Increment number of outer iterations */
 488     outeriter        += nri;
 489
 490     /* Update outer/inner flops */
 491
 492     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 493 }