src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCoul_VdwNone_GeomP1P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015, 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
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/math/vec.h"
  46 #include "gromacs/legacyheaders/nrnb.h"
  47
  48 #include "gromacs/simd/math_x86_sse2_double.h"
  49 #include "kernelutil_x86_sse2_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            None
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwjidx0A,vdwjidx0B;
  84     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  85     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     __m128d          dummy_mask,cutoff_mask;
  89     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  90     __m128d          one     = _mm_set1_pd(1.0);
  91     __m128d          two     = _mm_set1_pd(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_pd(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105
 106     /* Avoid stupid compiler warnings */
 107     jnrA = jnrB = 0;
 108     j_coord_offsetA = 0;
 109     j_coord_offsetB = 0;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 130
 131         fix0             = _mm_setzero_pd();
 132         fiy0             = _mm_setzero_pd();
 133         fiz0             = _mm_setzero_pd();
 134
 135         /* Load parameters for i particles */
 136         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 137
 138         /* Reset potential sums */
 139         velecsum         = _mm_setzero_pd();
 140
 141         /* Start inner kernel loop */
 142         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 143         {
 144
 145             /* Get j neighbor index, and coordinate index */
 146             jnrA             = jjnr[jidx];
 147             jnrB             = jjnr[jidx+1];
 148             j_coord_offsetA  = DIM*jnrA;
 149             j_coord_offsetB  = DIM*jnrB;
 150
 151             /* load j atom coordinates */
 152             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 153                                               &jx0,&jy0,&jz0);
 154
 155             /* Calculate displacement vector */
 156             dx00             = _mm_sub_pd(ix0,jx0);
 157             dy00             = _mm_sub_pd(iy0,jy0);
 158             dz00             = _mm_sub_pd(iz0,jz0);
 159
 160             /* Calculate squared distance and things based on it */
 161             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 162
 163             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 164
 165             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 166
 167             /* Load parameters for j particles */
 168             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 169
 170             /**************************
 171              * CALCULATE INTERACTIONS *
 172              **************************/
 173
 174             /* Compute parameters for interactions between i and j atoms */
 175             qq00             = _mm_mul_pd(iq0,jq0);
 176
 177             /* COULOMB ELECTROSTATICS */
 178             velec            = _mm_mul_pd(qq00,rinv00);
 179             felec            = _mm_mul_pd(velec,rinvsq00);
 180
 181             /* Update potential sum for this i atom from the interaction with this j atom. */
 182             velecsum         = _mm_add_pd(velecsum,velec);
 183
 184             fscal            = felec;
 185
 186             /* Calculate temporary vectorial force */
 187             tx               = _mm_mul_pd(fscal,dx00);
 188             ty               = _mm_mul_pd(fscal,dy00);
 189             tz               = _mm_mul_pd(fscal,dz00);
 190
 191             /* Update vectorial force */
 192             fix0             = _mm_add_pd(fix0,tx);
 193             fiy0             = _mm_add_pd(fiy0,ty);
 194             fiz0             = _mm_add_pd(fiz0,tz);
 195
 196             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 197
 198             /* Inner loop uses 28 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             /* COULOMB ELECTROSTATICS */
 234             velec            = _mm_mul_pd(qq00,rinv00);
 235             felec            = _mm_mul_pd(velec,rinvsq00);
 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             /* Calculate temporary vectorial force */
 246             tx               = _mm_mul_pd(fscal,dx00);
 247             ty               = _mm_mul_pd(fscal,dy00);
 248             tz               = _mm_mul_pd(fscal,dz00);
 249
 250             /* Update vectorial force */
 251             fix0             = _mm_add_pd(fix0,tx);
 252             fiy0             = _mm_add_pd(fiy0,ty);
 253             fiz0             = _mm_add_pd(fiz0,tz);
 254
 255             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 256
 257             /* Inner loop uses 28 flops */
 258         }
 259
 260         /* End of innermost loop */
 261
 262         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 263                                               f+i_coord_offset,fshift+i_shift_offset);
 264
 265         ggid                        = gid[iidx];
 266         /* Update potential energies */
 267         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 268
 269         /* Increment number of inner iterations */
 270         inneriter                  += j_index_end - j_index_start;
 271
 272         /* Outer loop uses 8 flops */
 273     }
 274
 275     /* Increment number of outer iterations */
 276     outeriter        += nri;
 277
 278     /* Update outer/inner flops */
 279
 280     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*28);
 281 }
 282 /*
 283  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_double
 284  * Electrostatics interaction: Coulomb
 285  * VdW interaction:            None
 286  * Geometry:                   Particle-Particle
 287  * Calculate force/pot:        Force
 288  */
 289 void
 290 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_double
 291                     (t_nblist                    * gmx_restrict       nlist,
 292                      rvec                        * gmx_restrict          xx,
 293                      rvec                        * gmx_restrict          ff,
 294                      t_forcerec                  * gmx_restrict          fr,
 295                      t_mdatoms                   * gmx_restrict     mdatoms,
 296                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 297                      t_nrnb                      * gmx_restrict        nrnb)
 298 {
 299     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 300      * just 0 for non-waters.
 301      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 302      * jnr indices corresponding to data put in the four positions in the SIMD register.
 303      */
 304     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 305     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 306     int              jnrA,jnrB;
 307     int              j_coord_offsetA,j_coord_offsetB;
 308     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 309     real             rcutoff_scalar;
 310     real             *shiftvec,*fshift,*x,*f;
 311     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 312     int              vdwioffset0;
 313     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 314     int              vdwjidx0A,vdwjidx0B;
 315     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 316     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 317     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 318     real             *charge;
 319     __m128d          dummy_mask,cutoff_mask;
 320     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 321     __m128d          one     = _mm_set1_pd(1.0);
 322     __m128d          two     = _mm_set1_pd(2.0);
 323     x                = xx[0];
 324     f                = ff[0];
 325
 326     nri              = nlist->nri;
 327     iinr             = nlist->iinr;
 328     jindex           = nlist->jindex;
 329     jjnr             = nlist->jjnr;
 330     shiftidx         = nlist->shift;
 331     gid              = nlist->gid;
 332     shiftvec         = fr->shift_vec[0];
 333     fshift           = fr->fshift[0];
 334     facel            = _mm_set1_pd(fr->epsfac);
 335     charge           = mdatoms->chargeA;
 336
 337     /* Avoid stupid compiler warnings */
 338     jnrA = jnrB = 0;
 339     j_coord_offsetA = 0;
 340     j_coord_offsetB = 0;
 341
 342     outeriter        = 0;
 343     inneriter        = 0;
 344
 345     /* Start outer loop over neighborlists */
 346     for(iidx=0; iidx<nri; iidx++)
 347     {
 348         /* Load shift vector for this list */
 349         i_shift_offset   = DIM*shiftidx[iidx];
 350
 351         /* Load limits for loop over neighbors */
 352         j_index_start    = jindex[iidx];
 353         j_index_end      = jindex[iidx+1];
 354
 355         /* Get outer coordinate index */
 356         inr              = iinr[iidx];
 357         i_coord_offset   = DIM*inr;
 358
 359         /* Load i particle coords and add shift vector */
 360         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 361
 362         fix0             = _mm_setzero_pd();
 363         fiy0             = _mm_setzero_pd();
 364         fiz0             = _mm_setzero_pd();
 365
 366         /* Load parameters for i particles */
 367         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 368
 369         /* Start inner kernel loop */
 370         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 371         {
 372
 373             /* Get j neighbor index, and coordinate index */
 374             jnrA             = jjnr[jidx];
 375             jnrB             = jjnr[jidx+1];
 376             j_coord_offsetA  = DIM*jnrA;
 377             j_coord_offsetB  = DIM*jnrB;
 378
 379             /* load j atom coordinates */
 380             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 381                                               &jx0,&jy0,&jz0);
 382
 383             /* Calculate displacement vector */
 384             dx00             = _mm_sub_pd(ix0,jx0);
 385             dy00             = _mm_sub_pd(iy0,jy0);
 386             dz00             = _mm_sub_pd(iz0,jz0);
 387
 388             /* Calculate squared distance and things based on it */
 389             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 390
 391             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 392
 393             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 394
 395             /* Load parameters for j particles */
 396             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             /* Compute parameters for interactions between i and j atoms */
 403             qq00             = _mm_mul_pd(iq0,jq0);
 404
 405             /* COULOMB ELECTROSTATICS */
 406             velec            = _mm_mul_pd(qq00,rinv00);
 407             felec            = _mm_mul_pd(velec,rinvsq00);
 408
 409             fscal            = felec;
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = _mm_mul_pd(fscal,dx00);
 413             ty               = _mm_mul_pd(fscal,dy00);
 414             tz               = _mm_mul_pd(fscal,dz00);
 415
 416             /* Update vectorial force */
 417             fix0             = _mm_add_pd(fix0,tx);
 418             fiy0             = _mm_add_pd(fiy0,ty);
 419             fiz0             = _mm_add_pd(fiz0,tz);
 420
 421             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 422
 423             /* Inner loop uses 27 flops */
 424         }
 425
 426         if(jidx<j_index_end)
 427         {
 428
 429             jnrA             = jjnr[jidx];
 430             j_coord_offsetA  = DIM*jnrA;
 431
 432             /* load j atom coordinates */
 433             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 434                                               &jx0,&jy0,&jz0);
 435
 436             /* Calculate displacement vector */
 437             dx00             = _mm_sub_pd(ix0,jx0);
 438             dy00             = _mm_sub_pd(iy0,jy0);
 439             dz00             = _mm_sub_pd(iz0,jz0);
 440
 441             /* Calculate squared distance and things based on it */
 442             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 443
 444             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 445
 446             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 447
 448             /* Load parameters for j particles */
 449             jq0              = _mm_load_sd(charge+jnrA+0);
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             /* Compute parameters for interactions between i and j atoms */
 456             qq00             = _mm_mul_pd(iq0,jq0);
 457
 458             /* COULOMB ELECTROSTATICS */
 459             velec            = _mm_mul_pd(qq00,rinv00);
 460             felec            = _mm_mul_pd(velec,rinvsq00);
 461
 462             fscal            = felec;
 463
 464             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = _mm_mul_pd(fscal,dx00);
 468             ty               = _mm_mul_pd(fscal,dy00);
 469             tz               = _mm_mul_pd(fscal,dz00);
 470
 471             /* Update vectorial force */
 472             fix0             = _mm_add_pd(fix0,tx);
 473             fiy0             = _mm_add_pd(fiy0,ty);
 474             fiz0             = _mm_add_pd(fiz0,tz);
 475
 476             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 477
 478             /* Inner loop uses 27 flops */
 479         }
 480
 481         /* End of innermost loop */
 482
 483         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 484                                               f+i_coord_offset,fshift+i_shift_offset);
 485
 486         /* Increment number of inner iterations */
 487         inneriter                  += j_index_end - j_index_start;
 488
 489         /* Outer loop uses 7 flops */
 490     }
 491
 492     /* Increment number of outer iterations */
 493     outeriter        += nri;
 494
 495     /* Update outer/inner flops */
 496
 497     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27);
 498 }