src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_sse2_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_sse2_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_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 181             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_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             /* Calculate temporary vectorial force */
 189             tx               = _mm_mul_pd(fscal,dx00);
 190             ty               = _mm_mul_pd(fscal,dy00);
 191             tz               = _mm_mul_pd(fscal,dz00);
 192
 193             /* Update vectorial force */
 194             fix0             = _mm_add_pd(fix0,tx);
 195             fiy0             = _mm_add_pd(fiy0,ty);
 196             fiz0             = _mm_add_pd(fiz0,tz);
 197
 198             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 199
 200             /* Inner loop uses 32 flops */
 201         }
 202
 203         if(jidx<j_index_end)
 204         {
 205
 206             jnrA             = jjnr[jidx];
 207             j_coord_offsetA  = DIM*jnrA;
 208
 209             /* load j atom coordinates */
 210             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 211                                               &jx0,&jy0,&jz0);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _mm_sub_pd(ix0,jx0);
 215             dy00             = _mm_sub_pd(iy0,jy0);
 216             dz00             = _mm_sub_pd(iz0,jz0);
 217
 218             /* Calculate squared distance and things based on it */
 219             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 220
 221             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 222
 223             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 224
 225             /* Load parameters for j particles */
 226             jq0              = _mm_load_sd(charge+jnrA+0);
 227
 228             /**************************
 229              * CALCULATE INTERACTIONS *
 230              **************************/
 231
 232             /* Compute parameters for interactions between i and j atoms */
 233             qq00             = _mm_mul_pd(iq0,jq0);
 234
 235             /* REACTION-FIELD ELECTROSTATICS */
 236             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 237             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 238
 239             /* Update potential sum for this i atom from the interaction with this j atom. */
 240             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 241             velecsum         = _mm_add_pd(velecsum,velec);
 242
 243             fscal            = felec;
 244
 245             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 246
 247             /* Calculate temporary vectorial force */
 248             tx               = _mm_mul_pd(fscal,dx00);
 249             ty               = _mm_mul_pd(fscal,dy00);
 250             tz               = _mm_mul_pd(fscal,dz00);
 251
 252             /* Update vectorial force */
 253             fix0             = _mm_add_pd(fix0,tx);
 254             fiy0             = _mm_add_pd(fiy0,ty);
 255             fiz0             = _mm_add_pd(fiz0,tz);
 256
 257             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 258
 259             /* Inner loop uses 32 flops */
 260         }
 261
 262         /* End of innermost loop */
 263
 264         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 265                                               f+i_coord_offset,fshift+i_shift_offset);
 266
 267         ggid                        = gid[iidx];
 268         /* Update potential energies */
 269         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 270
 271         /* Increment number of inner iterations */
 272         inneriter                  += j_index_end - j_index_start;
 273
 274         /* Outer loop uses 8 flops */
 275     }
 276
 277     /* Increment number of outer iterations */
 278     outeriter        += nri;
 279
 280     /* Update outer/inner flops */
 281
 282     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*32);
 283 }
 284 /*
 285  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_sse2_double
 286  * Electrostatics interaction: ReactionField
 287  * VdW interaction:            None
 288  * Geometry:                   Particle-Particle
 289  * Calculate force/pot:        Force
 290  */
 291 void
 292 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_sse2_double
 293                     (t_nblist                    * gmx_restrict       nlist,
 294                      rvec                        * gmx_restrict          xx,
 295                      rvec                        * gmx_restrict          ff,
 296                      t_forcerec                  * gmx_restrict          fr,
 297                      t_mdatoms                   * gmx_restrict     mdatoms,
 298                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 299                      t_nrnb                      * gmx_restrict        nrnb)
 300 {
 301     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 302      * just 0 for non-waters.
 303      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 304      * jnr indices corresponding to data put in the four positions in the SIMD register.
 305      */
 306     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 307     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 308     int              jnrA,jnrB;
 309     int              j_coord_offsetA,j_coord_offsetB;
 310     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 311     real             rcutoff_scalar;
 312     real             *shiftvec,*fshift,*x,*f;
 313     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 314     int              vdwioffset0;
 315     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 316     int              vdwjidx0A,vdwjidx0B;
 317     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 318     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 319     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 320     real             *charge;
 321     __m128d          dummy_mask,cutoff_mask;
 322     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 323     __m128d          one     = _mm_set1_pd(1.0);
 324     __m128d          two     = _mm_set1_pd(2.0);
 325     x                = xx[0];
 326     f                = ff[0];
 327
 328     nri              = nlist->nri;
 329     iinr             = nlist->iinr;
 330     jindex           = nlist->jindex;
 331     jjnr             = nlist->jjnr;
 332     shiftidx         = nlist->shift;
 333     gid              = nlist->gid;
 334     shiftvec         = fr->shift_vec[0];
 335     fshift           = fr->fshift[0];
 336     facel            = _mm_set1_pd(fr->epsfac);
 337     charge           = mdatoms->chargeA;
 338     krf              = _mm_set1_pd(fr->ic->k_rf);
 339     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 340     crf              = _mm_set1_pd(fr->ic->c_rf);
 341
 342     /* Avoid stupid compiler warnings */
 343     jnrA = jnrB = 0;
 344     j_coord_offsetA = 0;
 345     j_coord_offsetB = 0;
 346
 347     outeriter        = 0;
 348     inneriter        = 0;
 349
 350     /* Start outer loop over neighborlists */
 351     for(iidx=0; iidx<nri; iidx++)
 352     {
 353         /* Load shift vector for this list */
 354         i_shift_offset   = DIM*shiftidx[iidx];
 355
 356         /* Load limits for loop over neighbors */
 357         j_index_start    = jindex[iidx];
 358         j_index_end      = jindex[iidx+1];
 359
 360         /* Get outer coordinate index */
 361         inr              = iinr[iidx];
 362         i_coord_offset   = DIM*inr;
 363
 364         /* Load i particle coords and add shift vector */
 365         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 366
 367         fix0             = _mm_setzero_pd();
 368         fiy0             = _mm_setzero_pd();
 369         fiz0             = _mm_setzero_pd();
 370
 371         /* Load parameters for i particles */
 372         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 373
 374         /* Start inner kernel loop */
 375         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 376         {
 377
 378             /* Get j neighbor index, and coordinate index */
 379             jnrA             = jjnr[jidx];
 380             jnrB             = jjnr[jidx+1];
 381             j_coord_offsetA  = DIM*jnrA;
 382             j_coord_offsetB  = DIM*jnrB;
 383
 384             /* load j atom coordinates */
 385             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 386                                               &jx0,&jy0,&jz0);
 387
 388             /* Calculate displacement vector */
 389             dx00             = _mm_sub_pd(ix0,jx0);
 390             dy00             = _mm_sub_pd(iy0,jy0);
 391             dz00             = _mm_sub_pd(iz0,jz0);
 392
 393             /* Calculate squared distance and things based on it */
 394             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 395
 396             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 397
 398             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 399
 400             /* Load parameters for j particles */
 401             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             /* Compute parameters for interactions between i and j atoms */
 408             qq00             = _mm_mul_pd(iq0,jq0);
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 412
 413             fscal            = felec;
 414
 415             /* Calculate temporary vectorial force */
 416             tx               = _mm_mul_pd(fscal,dx00);
 417             ty               = _mm_mul_pd(fscal,dy00);
 418             tz               = _mm_mul_pd(fscal,dz00);
 419
 420             /* Update vectorial force */
 421             fix0             = _mm_add_pd(fix0,tx);
 422             fiy0             = _mm_add_pd(fiy0,ty);
 423             fiz0             = _mm_add_pd(fiz0,tz);
 424
 425             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 426
 427             /* Inner loop uses 27 flops */
 428         }
 429
 430         if(jidx<j_index_end)
 431         {
 432
 433             jnrA             = jjnr[jidx];
 434             j_coord_offsetA  = DIM*jnrA;
 435
 436             /* load j atom coordinates */
 437             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 438                                               &jx0,&jy0,&jz0);
 439
 440             /* Calculate displacement vector */
 441             dx00             = _mm_sub_pd(ix0,jx0);
 442             dy00             = _mm_sub_pd(iy0,jy0);
 443             dz00             = _mm_sub_pd(iz0,jz0);
 444
 445             /* Calculate squared distance and things based on it */
 446             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 447
 448             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 449
 450             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 451
 452             /* Load parameters for j particles */
 453             jq0              = _mm_load_sd(charge+jnrA+0);
 454
 455             /**************************
 456              * CALCULATE INTERACTIONS *
 457              **************************/
 458
 459             /* Compute parameters for interactions between i and j atoms */
 460             qq00             = _mm_mul_pd(iq0,jq0);
 461
 462             /* REACTION-FIELD ELECTROSTATICS */
 463             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 464
 465             fscal            = felec;
 466
 467             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = _mm_mul_pd(fscal,dx00);
 471             ty               = _mm_mul_pd(fscal,dy00);
 472             tz               = _mm_mul_pd(fscal,dz00);
 473
 474             /* Update vectorial force */
 475             fix0             = _mm_add_pd(fix0,tx);
 476             fiy0             = _mm_add_pd(fiy0,ty);
 477             fiz0             = _mm_add_pd(fiz0,tz);
 478
 479             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 480
 481             /* Inner loop uses 27 flops */
 482         }
 483
 484         /* End of innermost loop */
 485
 486         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 487                                               f+i_coord_offset,fshift+i_shift_offset);
 488
 489         /* Increment number of inner iterations */
 490         inneriter                  += j_index_end - j_index_start;
 491
 492         /* Outer loop uses 7 flops */
 493     }
 494
 495     /* Increment number of outer iterations */
 496     outeriter        += nri;
 497
 498     /* Update outer/inner flops */
 499
 500     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27);
 501 }