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, 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 sse2_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 "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_double
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            None
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_sse2_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     __m128d          dummy_mask,cutoff_mask;
  90     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  91     __m128d          one     = _mm_set1_pd(1.0);
  92     __m128d          two     = _mm_set1_pd(2.0);
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = _mm_set1_pd(fr->epsfac);
 105     charge           = mdatoms->chargeA;
 106
 107     /* Avoid stupid compiler warnings */
 108     jnrA = jnrB = 0;
 109     j_coord_offsetA = 0;
 110     j_coord_offsetB = 0;
 111
 112     outeriter        = 0;
 113     inneriter        = 0;
 114
 115     /* Start outer loop over neighborlists */
 116     for(iidx=0; iidx<nri; iidx++)
 117     {
 118         /* Load shift vector for this list */
 119         i_shift_offset   = DIM*shiftidx[iidx];
 120
 121         /* Load limits for loop over neighbors */
 122         j_index_start    = jindex[iidx];
 123         j_index_end      = jindex[iidx+1];
 124
 125         /* Get outer coordinate index */
 126         inr              = iinr[iidx];
 127         i_coord_offset   = DIM*inr;
 128
 129         /* Load i particle coords and add shift vector */
 130         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 131
 132         fix0             = _mm_setzero_pd();
 133         fiy0             = _mm_setzero_pd();
 134         fiz0             = _mm_setzero_pd();
 135
 136         /* Load parameters for i particles */
 137         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 138
 139         /* Reset potential sums */
 140         velecsum         = _mm_setzero_pd();
 141
 142         /* Start inner kernel loop */
 143         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 144         {
 145
 146             /* Get j neighbor index, and coordinate index */
 147             jnrA             = jjnr[jidx];
 148             jnrB             = jjnr[jidx+1];
 149             j_coord_offsetA  = DIM*jnrA;
 150             j_coord_offsetB  = DIM*jnrB;
 151
 152             /* load j atom coordinates */
 153             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 154                                               &jx0,&jy0,&jz0);
 155
 156             /* Calculate displacement vector */
 157             dx00             = _mm_sub_pd(ix0,jx0);
 158             dy00             = _mm_sub_pd(iy0,jy0);
 159             dz00             = _mm_sub_pd(iz0,jz0);
 160
 161             /* Calculate squared distance and things based on it */
 162             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 163
 164             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 165
 166             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 167
 168             /* Load parameters for j particles */
 169             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 170
 171             /**************************
 172              * CALCULATE INTERACTIONS *
 173              **************************/
 174
 175             /* Compute parameters for interactions between i and j atoms */
 176             qq00             = _mm_mul_pd(iq0,jq0);
 177
 178             /* COULOMB ELECTROSTATICS */
 179             velec            = _mm_mul_pd(qq00,rinv00);
 180             felec            = _mm_mul_pd(velec,rinvsq00);
 181
 182             /* Update potential sum for this i atom from the interaction with this j atom. */
 183             velecsum         = _mm_add_pd(velecsum,velec);
 184
 185             fscal            = felec;
 186
 187             /* Calculate temporary vectorial force */
 188             tx               = _mm_mul_pd(fscal,dx00);
 189             ty               = _mm_mul_pd(fscal,dy00);
 190             tz               = _mm_mul_pd(fscal,dz00);
 191
 192             /* Update vectorial force */
 193             fix0             = _mm_add_pd(fix0,tx);
 194             fiy0             = _mm_add_pd(fiy0,ty);
 195             fiz0             = _mm_add_pd(fiz0,tz);
 196
 197             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 198
 199             /* Inner loop uses 28 flops */
 200         }
 201
 202         if(jidx<j_index_end)
 203         {
 204
 205             jnrA             = jjnr[jidx];
 206             j_coord_offsetA  = DIM*jnrA;
 207
 208             /* load j atom coordinates */
 209             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 210                                               &jx0,&jy0,&jz0);
 211
 212             /* Calculate displacement vector */
 213             dx00             = _mm_sub_pd(ix0,jx0);
 214             dy00             = _mm_sub_pd(iy0,jy0);
 215             dz00             = _mm_sub_pd(iz0,jz0);
 216
 217             /* Calculate squared distance and things based on it */
 218             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 219
 220             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 221
 222             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 223
 224             /* Load parameters for j particles */
 225             jq0              = _mm_load_sd(charge+jnrA+0);
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             /* Compute parameters for interactions between i and j atoms */
 232             qq00             = _mm_mul_pd(iq0,jq0);
 233
 234             /* COULOMB ELECTROSTATICS */
 235             velec            = _mm_mul_pd(qq00,rinv00);
 236             felec            = _mm_mul_pd(velec,rinvsq00);
 237
 238             /* Update potential sum for this i atom from the interaction with this j atom. */
 239             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 240             velecsum         = _mm_add_pd(velecsum,velec);
 241
 242             fscal            = felec;
 243
 244             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 245
 246             /* Calculate temporary vectorial force */
 247             tx               = _mm_mul_pd(fscal,dx00);
 248             ty               = _mm_mul_pd(fscal,dy00);
 249             tz               = _mm_mul_pd(fscal,dz00);
 250
 251             /* Update vectorial force */
 252             fix0             = _mm_add_pd(fix0,tx);
 253             fiy0             = _mm_add_pd(fiy0,ty);
 254             fiz0             = _mm_add_pd(fiz0,tz);
 255
 256             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 257
 258             /* Inner loop uses 28 flops */
 259         }
 260
 261         /* End of innermost loop */
 262
 263         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 264                                               f+i_coord_offset,fshift+i_shift_offset);
 265
 266         ggid                        = gid[iidx];
 267         /* Update potential energies */
 268         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 269
 270         /* Increment number of inner iterations */
 271         inneriter                  += j_index_end - j_index_start;
 272
 273         /* Outer loop uses 8 flops */
 274     }
 275
 276     /* Increment number of outer iterations */
 277     outeriter        += nri;
 278
 279     /* Update outer/inner flops */
 280
 281     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*28);
 282 }
 283 /*
 284  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_double
 285  * Electrostatics interaction: Coulomb
 286  * VdW interaction:            None
 287  * Geometry:                   Particle-Particle
 288  * Calculate force/pot:        Force
 289  */
 290 void
 291 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_sse2_double
 292                     (t_nblist                    * gmx_restrict       nlist,
 293                      rvec                        * gmx_restrict          xx,
 294                      rvec                        * gmx_restrict          ff,
 295                      t_forcerec                  * gmx_restrict          fr,
 296                      t_mdatoms                   * gmx_restrict     mdatoms,
 297                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 298                      t_nrnb                      * gmx_restrict        nrnb)
 299 {
 300     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 301      * just 0 for non-waters.
 302      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 303      * jnr indices corresponding to data put in the four positions in the SIMD register.
 304      */
 305     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 306     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 307     int              jnrA,jnrB;
 308     int              j_coord_offsetA,j_coord_offsetB;
 309     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 310     real             rcutoff_scalar;
 311     real             *shiftvec,*fshift,*x,*f;
 312     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 313     int              vdwioffset0;
 314     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 315     int              vdwjidx0A,vdwjidx0B;
 316     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 317     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 318     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 319     real             *charge;
 320     __m128d          dummy_mask,cutoff_mask;
 321     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 322     __m128d          one     = _mm_set1_pd(1.0);
 323     __m128d          two     = _mm_set1_pd(2.0);
 324     x                = xx[0];
 325     f                = ff[0];
 326
 327     nri              = nlist->nri;
 328     iinr             = nlist->iinr;
 329     jindex           = nlist->jindex;
 330     jjnr             = nlist->jjnr;
 331     shiftidx         = nlist->shift;
 332     gid              = nlist->gid;
 333     shiftvec         = fr->shift_vec[0];
 334     fshift           = fr->fshift[0];
 335     facel            = _mm_set1_pd(fr->epsfac);
 336     charge           = mdatoms->chargeA;
 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             /* COULOMB ELECTROSTATICS */
 407             velec            = _mm_mul_pd(qq00,rinv00);
 408             felec            = _mm_mul_pd(velec,rinvsq00);
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = _mm_mul_pd(fscal,dx00);
 414             ty               = _mm_mul_pd(fscal,dy00);
 415             tz               = _mm_mul_pd(fscal,dz00);
 416
 417             /* Update vectorial force */
 418             fix0             = _mm_add_pd(fix0,tx);
 419             fiy0             = _mm_add_pd(fiy0,ty);
 420             fiz0             = _mm_add_pd(fiz0,tz);
 421
 422             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 423
 424             /* Inner loop uses 27 flops */
 425         }
 426
 427         if(jidx<j_index_end)
 428         {
 429
 430             jnrA             = jjnr[jidx];
 431             j_coord_offsetA  = DIM*jnrA;
 432
 433             /* load j atom coordinates */
 434             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 435                                               &jx0,&jy0,&jz0);
 436
 437             /* Calculate displacement vector */
 438             dx00             = _mm_sub_pd(ix0,jx0);
 439             dy00             = _mm_sub_pd(iy0,jy0);
 440             dz00             = _mm_sub_pd(iz0,jz0);
 441
 442             /* Calculate squared distance and things based on it */
 443             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 444
 445             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 446
 447             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 448
 449             /* Load parameters for j particles */
 450             jq0              = _mm_load_sd(charge+jnrA+0);
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             /* Compute parameters for interactions between i and j atoms */
 457             qq00             = _mm_mul_pd(iq0,jq0);
 458
 459             /* COULOMB ELECTROSTATICS */
 460             velec            = _mm_mul_pd(qq00,rinv00);
 461             felec            = _mm_mul_pd(velec,rinvsq00);
 462
 463             fscal            = felec;
 464
 465             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = _mm_mul_pd(fscal,dx00);
 469             ty               = _mm_mul_pd(fscal,dy00);
 470             tz               = _mm_mul_pd(fscal,dz00);
 471
 472             /* Update vectorial force */
 473             fix0             = _mm_add_pd(fix0,tx);
 474             fiy0             = _mm_add_pd(fiy0,ty);
 475             fiz0             = _mm_add_pd(fiz0,tz);
 476
 477             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 478
 479             /* Inner loop uses 27 flops */
 480         }
 481
 482         /* End of innermost loop */
 483
 484         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 485                                               f+i_coord_offset,fshift+i_shift_offset);
 486
 487         /* Increment number of inner iterations */
 488         inneriter                  += j_index_end - j_index_start;
 489
 490         /* Outer loop uses 7 flops */
 491     }
 492
 493     /* Increment number of outer iterations */
 494     outeriter        += nri;
 495
 496     /* Update outer/inner flops */
 497
 498     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27);
 499 }