src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwNone_GeomW3P1_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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/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_ElecRFCut_VdwNone_GeomW3P1_VF_sse2_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_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              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  90     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  91     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     krf              = _mm_set1_pd(fr->ic->k_rf);
 111     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 112     crf              = _mm_set1_pd(fr->ic->c_rf);
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 117     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 118     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 119
 120     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 121     rcutoff_scalar   = fr->rcoulomb;
 122     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 123     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 124
 125     /* Avoid stupid compiler warnings */
 126     jnrA = jnrB = 0;
 127     j_coord_offsetA = 0;
 128     j_coord_offsetB = 0;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 149                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 150
 151         fix0             = _mm_setzero_pd();
 152         fiy0             = _mm_setzero_pd();
 153         fiz0             = _mm_setzero_pd();
 154         fix1             = _mm_setzero_pd();
 155         fiy1             = _mm_setzero_pd();
 156         fiz1             = _mm_setzero_pd();
 157         fix2             = _mm_setzero_pd();
 158         fiy2             = _mm_setzero_pd();
 159         fiz2             = _mm_setzero_pd();
 160
 161         /* Reset potential sums */
 162         velecsum         = _mm_setzero_pd();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173
 174             /* load j atom coordinates */
 175             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 176                                               &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _mm_sub_pd(ix0,jx0);
 180             dy00             = _mm_sub_pd(iy0,jy0);
 181             dz00             = _mm_sub_pd(iz0,jz0);
 182             dx10             = _mm_sub_pd(ix1,jx0);
 183             dy10             = _mm_sub_pd(iy1,jy0);
 184             dz10             = _mm_sub_pd(iz1,jz0);
 185             dx20             = _mm_sub_pd(ix2,jx0);
 186             dy20             = _mm_sub_pd(iy2,jy0);
 187             dz20             = _mm_sub_pd(iz2,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 191             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 192             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 193
 194             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 195             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 196             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 197
 198             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 199             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 200             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 204
 205             fjx0             = _mm_setzero_pd();
 206             fjy0             = _mm_setzero_pd();
 207             fjz0             = _mm_setzero_pd();
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             if (gmx_mm_any_lt(rsq00,rcutoff2))
 214             {
 215
 216             /* Compute parameters for interactions between i and j atoms */
 217             qq00             = _mm_mul_pd(iq0,jq0);
 218
 219             /* REACTION-FIELD ELECTROSTATICS */
 220             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 221             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 222
 223             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 224
 225             /* Update potential sum for this i atom from the interaction with this j atom. */
 226             velec            = _mm_and_pd(velec,cutoff_mask);
 227             velecsum         = _mm_add_pd(velecsum,velec);
 228
 229             fscal            = felec;
 230
 231             fscal            = _mm_and_pd(fscal,cutoff_mask);
 232
 233             /* Calculate temporary vectorial force */
 234             tx               = _mm_mul_pd(fscal,dx00);
 235             ty               = _mm_mul_pd(fscal,dy00);
 236             tz               = _mm_mul_pd(fscal,dz00);
 237
 238             /* Update vectorial force */
 239             fix0             = _mm_add_pd(fix0,tx);
 240             fiy0             = _mm_add_pd(fiy0,ty);
 241             fiz0             = _mm_add_pd(fiz0,tz);
 242
 243             fjx0             = _mm_add_pd(fjx0,tx);
 244             fjy0             = _mm_add_pd(fjy0,ty);
 245             fjz0             = _mm_add_pd(fjz0,tz);
 246
 247             }
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             if (gmx_mm_any_lt(rsq10,rcutoff2))
 254             {
 255
 256             /* Compute parameters for interactions between i and j atoms */
 257             qq10             = _mm_mul_pd(iq1,jq0);
 258
 259             /* REACTION-FIELD ELECTROSTATICS */
 260             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 261             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 262
 263             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 264
 265             /* Update potential sum for this i atom from the interaction with this j atom. */
 266             velec            = _mm_and_pd(velec,cutoff_mask);
 267             velecsum         = _mm_add_pd(velecsum,velec);
 268
 269             fscal            = felec;
 270
 271             fscal            = _mm_and_pd(fscal,cutoff_mask);
 272
 273             /* Calculate temporary vectorial force */
 274             tx               = _mm_mul_pd(fscal,dx10);
 275             ty               = _mm_mul_pd(fscal,dy10);
 276             tz               = _mm_mul_pd(fscal,dz10);
 277
 278             /* Update vectorial force */
 279             fix1             = _mm_add_pd(fix1,tx);
 280             fiy1             = _mm_add_pd(fiy1,ty);
 281             fiz1             = _mm_add_pd(fiz1,tz);
 282
 283             fjx0             = _mm_add_pd(fjx0,tx);
 284             fjy0             = _mm_add_pd(fjy0,ty);
 285             fjz0             = _mm_add_pd(fjz0,tz);
 286
 287             }
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             if (gmx_mm_any_lt(rsq20,rcutoff2))
 294             {
 295
 296             /* Compute parameters for interactions between i and j atoms */
 297             qq20             = _mm_mul_pd(iq2,jq0);
 298
 299             /* REACTION-FIELD ELECTROSTATICS */
 300             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 301             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 302
 303             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             velec            = _mm_and_pd(velec,cutoff_mask);
 307             velecsum         = _mm_add_pd(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             fscal            = _mm_and_pd(fscal,cutoff_mask);
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_pd(fscal,dx20);
 315             ty               = _mm_mul_pd(fscal,dy20);
 316             tz               = _mm_mul_pd(fscal,dz20);
 317
 318             /* Update vectorial force */
 319             fix2             = _mm_add_pd(fix2,tx);
 320             fiy2             = _mm_add_pd(fiy2,ty);
 321             fiz2             = _mm_add_pd(fiz2,tz);
 322
 323             fjx0             = _mm_add_pd(fjx0,tx);
 324             fjy0             = _mm_add_pd(fjy0,ty);
 325             fjz0             = _mm_add_pd(fjz0,tz);
 326
 327             }
 328
 329             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 330
 331             /* Inner loop uses 111 flops */
 332         }
 333
 334         if(jidx<j_index_end)
 335         {
 336
 337             jnrA             = jjnr[jidx];
 338             j_coord_offsetA  = DIM*jnrA;
 339
 340             /* load j atom coordinates */
 341             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 342                                               &jx0,&jy0,&jz0);
 343
 344             /* Calculate displacement vector */
 345             dx00             = _mm_sub_pd(ix0,jx0);
 346             dy00             = _mm_sub_pd(iy0,jy0);
 347             dz00             = _mm_sub_pd(iz0,jz0);
 348             dx10             = _mm_sub_pd(ix1,jx0);
 349             dy10             = _mm_sub_pd(iy1,jy0);
 350             dz10             = _mm_sub_pd(iz1,jz0);
 351             dx20             = _mm_sub_pd(ix2,jx0);
 352             dy20             = _mm_sub_pd(iy2,jy0);
 353             dz20             = _mm_sub_pd(iz2,jz0);
 354
 355             /* Calculate squared distance and things based on it */
 356             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 357             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 358             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 359
 360             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 361             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 362             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 363
 364             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 365             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 366             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 367
 368             /* Load parameters for j particles */
 369             jq0              = _mm_load_sd(charge+jnrA+0);
 370
 371             fjx0             = _mm_setzero_pd();
 372             fjy0             = _mm_setzero_pd();
 373             fjz0             = _mm_setzero_pd();
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             if (gmx_mm_any_lt(rsq00,rcutoff2))
 380             {
 381
 382             /* Compute parameters for interactions between i and j atoms */
 383             qq00             = _mm_mul_pd(iq0,jq0);
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 387             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 388
 389             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velec            = _mm_and_pd(velec,cutoff_mask);
 393             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 394             velecsum         = _mm_add_pd(velecsum,velec);
 395
 396             fscal            = felec;
 397
 398             fscal            = _mm_and_pd(fscal,cutoff_mask);
 399
 400             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = _mm_mul_pd(fscal,dx00);
 404             ty               = _mm_mul_pd(fscal,dy00);
 405             tz               = _mm_mul_pd(fscal,dz00);
 406
 407             /* Update vectorial force */
 408             fix0             = _mm_add_pd(fix0,tx);
 409             fiy0             = _mm_add_pd(fiy0,ty);
 410             fiz0             = _mm_add_pd(fiz0,tz);
 411
 412             fjx0             = _mm_add_pd(fjx0,tx);
 413             fjy0             = _mm_add_pd(fjy0,ty);
 414             fjz0             = _mm_add_pd(fjz0,tz);
 415
 416             }
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             if (gmx_mm_any_lt(rsq10,rcutoff2))
 423             {
 424
 425             /* Compute parameters for interactions between i and j atoms */
 426             qq10             = _mm_mul_pd(iq1,jq0);
 427
 428             /* REACTION-FIELD ELECTROSTATICS */
 429             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 430             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 431
 432             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velec            = _mm_and_pd(velec,cutoff_mask);
 436             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 437             velecsum         = _mm_add_pd(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             fscal            = _mm_and_pd(fscal,cutoff_mask);
 442
 443             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = _mm_mul_pd(fscal,dx10);
 447             ty               = _mm_mul_pd(fscal,dy10);
 448             tz               = _mm_mul_pd(fscal,dz10);
 449
 450             /* Update vectorial force */
 451             fix1             = _mm_add_pd(fix1,tx);
 452             fiy1             = _mm_add_pd(fiy1,ty);
 453             fiz1             = _mm_add_pd(fiz1,tz);
 454
 455             fjx0             = _mm_add_pd(fjx0,tx);
 456             fjy0             = _mm_add_pd(fjy0,ty);
 457             fjz0             = _mm_add_pd(fjz0,tz);
 458
 459             }
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             if (gmx_mm_any_lt(rsq20,rcutoff2))
 466             {
 467
 468             /* Compute parameters for interactions between i and j atoms */
 469             qq20             = _mm_mul_pd(iq2,jq0);
 470
 471             /* REACTION-FIELD ELECTROSTATICS */
 472             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 473             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 474
 475             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _mm_and_pd(velec,cutoff_mask);
 479             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 480             velecsum         = _mm_add_pd(velecsum,velec);
 481
 482             fscal            = felec;
 483
 484             fscal            = _mm_and_pd(fscal,cutoff_mask);
 485
 486             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_pd(fscal,dx20);
 490             ty               = _mm_mul_pd(fscal,dy20);
 491             tz               = _mm_mul_pd(fscal,dz20);
 492
 493             /* Update vectorial force */
 494             fix2             = _mm_add_pd(fix2,tx);
 495             fiy2             = _mm_add_pd(fiy2,ty);
 496             fiz2             = _mm_add_pd(fiz2,tz);
 497
 498             fjx0             = _mm_add_pd(fjx0,tx);
 499             fjy0             = _mm_add_pd(fjy0,ty);
 500             fjz0             = _mm_add_pd(fjz0,tz);
 501
 502             }
 503
 504             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 505
 506             /* Inner loop uses 111 flops */
 507         }
 508
 509         /* End of innermost loop */
 510
 511         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 512                                               f+i_coord_offset,fshift+i_shift_offset);
 513
 514         ggid                        = gid[iidx];
 515         /* Update potential energies */
 516         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 517
 518         /* Increment number of inner iterations */
 519         inneriter                  += j_index_end - j_index_start;
 520
 521         /* Outer loop uses 19 flops */
 522     }
 523
 524     /* Increment number of outer iterations */
 525     outeriter        += nri;
 526
 527     /* Update outer/inner flops */
 528
 529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*111);
 530 }
 531 /*
 532  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_double
 533  * Electrostatics interaction: ReactionField
 534  * VdW interaction:            None
 535  * Geometry:                   Water3-Particle
 536  * Calculate force/pot:        Force
 537  */
 538 void
 539 nb_kernel_ElecRFCut_VdwNone_GeomW3P1_F_sse2_double
 540                     (t_nblist                    * gmx_restrict       nlist,
 541                      rvec                        * gmx_restrict          xx,
 542                      rvec                        * gmx_restrict          ff,
 543                      t_forcerec                  * gmx_restrict          fr,
 544                      t_mdatoms                   * gmx_restrict     mdatoms,
 545                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 546                      t_nrnb                      * gmx_restrict        nrnb)
 547 {
 548     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 549      * just 0 for non-waters.
 550      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 551      * jnr indices corresponding to data put in the four positions in the SIMD register.
 552      */
 553     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 554     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 555     int              jnrA,jnrB;
 556     int              j_coord_offsetA,j_coord_offsetB;
 557     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 558     real             rcutoff_scalar;
 559     real             *shiftvec,*fshift,*x,*f;
 560     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 561     int              vdwioffset0;
 562     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 563     int              vdwioffset1;
 564     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 565     int              vdwioffset2;
 566     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 567     int              vdwjidx0A,vdwjidx0B;
 568     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 569     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 570     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 571     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 572     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 573     real             *charge;
 574     __m128d          dummy_mask,cutoff_mask;
 575     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 576     __m128d          one     = _mm_set1_pd(1.0);
 577     __m128d          two     = _mm_set1_pd(2.0);
 578     x                = xx[0];
 579     f                = ff[0];
 580
 581     nri              = nlist->nri;
 582     iinr             = nlist->iinr;
 583     jindex           = nlist->jindex;
 584     jjnr             = nlist->jjnr;
 585     shiftidx         = nlist->shift;
 586     gid              = nlist->gid;
 587     shiftvec         = fr->shift_vec[0];
 588     fshift           = fr->fshift[0];
 589     facel            = _mm_set1_pd(fr->epsfac);
 590     charge           = mdatoms->chargeA;
 591     krf              = _mm_set1_pd(fr->ic->k_rf);
 592     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 593     crf              = _mm_set1_pd(fr->ic->c_rf);
 594
 595     /* Setup water-specific parameters */
 596     inr              = nlist->iinr[0];
 597     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 598     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 599     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 600
 601     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 602     rcutoff_scalar   = fr->rcoulomb;
 603     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 604     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 605
 606     /* Avoid stupid compiler warnings */
 607     jnrA = jnrB = 0;
 608     j_coord_offsetA = 0;
 609     j_coord_offsetB = 0;
 610
 611     outeriter        = 0;
 612     inneriter        = 0;
 613
 614     /* Start outer loop over neighborlists */
 615     for(iidx=0; iidx<nri; iidx++)
 616     {
 617         /* Load shift vector for this list */
 618         i_shift_offset   = DIM*shiftidx[iidx];
 619
 620         /* Load limits for loop over neighbors */
 621         j_index_start    = jindex[iidx];
 622         j_index_end      = jindex[iidx+1];
 623
 624         /* Get outer coordinate index */
 625         inr              = iinr[iidx];
 626         i_coord_offset   = DIM*inr;
 627
 628         /* Load i particle coords and add shift vector */
 629         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 630                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 631
 632         fix0             = _mm_setzero_pd();
 633         fiy0             = _mm_setzero_pd();
 634         fiz0             = _mm_setzero_pd();
 635         fix1             = _mm_setzero_pd();
 636         fiy1             = _mm_setzero_pd();
 637         fiz1             = _mm_setzero_pd();
 638         fix2             = _mm_setzero_pd();
 639         fiy2             = _mm_setzero_pd();
 640         fiz2             = _mm_setzero_pd();
 641
 642         /* Start inner kernel loop */
 643         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 644         {
 645
 646             /* Get j neighbor index, and coordinate index */
 647             jnrA             = jjnr[jidx];
 648             jnrB             = jjnr[jidx+1];
 649             j_coord_offsetA  = DIM*jnrA;
 650             j_coord_offsetB  = DIM*jnrB;
 651
 652             /* load j atom coordinates */
 653             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 654                                               &jx0,&jy0,&jz0);
 655
 656             /* Calculate displacement vector */
 657             dx00             = _mm_sub_pd(ix0,jx0);
 658             dy00             = _mm_sub_pd(iy0,jy0);
 659             dz00             = _mm_sub_pd(iz0,jz0);
 660             dx10             = _mm_sub_pd(ix1,jx0);
 661             dy10             = _mm_sub_pd(iy1,jy0);
 662             dz10             = _mm_sub_pd(iz1,jz0);
 663             dx20             = _mm_sub_pd(ix2,jx0);
 664             dy20             = _mm_sub_pd(iy2,jy0);
 665             dz20             = _mm_sub_pd(iz2,jz0);
 666
 667             /* Calculate squared distance and things based on it */
 668             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 669             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 670             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 671
 672             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 673             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 674             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 675
 676             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 677             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 678             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 679
 680             /* Load parameters for j particles */
 681             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 682
 683             fjx0             = _mm_setzero_pd();
 684             fjy0             = _mm_setzero_pd();
 685             fjz0             = _mm_setzero_pd();
 686
 687             /**************************
 688              * CALCULATE INTERACTIONS *
 689              **************************/
 690
 691             if (gmx_mm_any_lt(rsq00,rcutoff2))
 692             {
 693
 694             /* Compute parameters for interactions between i and j atoms */
 695             qq00             = _mm_mul_pd(iq0,jq0);
 696
 697             /* REACTION-FIELD ELECTROSTATICS */
 698             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 699
 700             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 701
 702             fscal            = felec;
 703
 704             fscal            = _mm_and_pd(fscal,cutoff_mask);
 705
 706             /* Calculate temporary vectorial force */
 707             tx               = _mm_mul_pd(fscal,dx00);
 708             ty               = _mm_mul_pd(fscal,dy00);
 709             tz               = _mm_mul_pd(fscal,dz00);
 710
 711             /* Update vectorial force */
 712             fix0             = _mm_add_pd(fix0,tx);
 713             fiy0             = _mm_add_pd(fiy0,ty);
 714             fiz0             = _mm_add_pd(fiz0,tz);
 715
 716             fjx0             = _mm_add_pd(fjx0,tx);
 717             fjy0             = _mm_add_pd(fjy0,ty);
 718             fjz0             = _mm_add_pd(fjz0,tz);
 719
 720             }
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             if (gmx_mm_any_lt(rsq10,rcutoff2))
 727             {
 728
 729             /* Compute parameters for interactions between i and j atoms */
 730             qq10             = _mm_mul_pd(iq1,jq0);
 731
 732             /* REACTION-FIELD ELECTROSTATICS */
 733             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 734
 735             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 736
 737             fscal            = felec;
 738
 739             fscal            = _mm_and_pd(fscal,cutoff_mask);
 740
 741             /* Calculate temporary vectorial force */
 742             tx               = _mm_mul_pd(fscal,dx10);
 743             ty               = _mm_mul_pd(fscal,dy10);
 744             tz               = _mm_mul_pd(fscal,dz10);
 745
 746             /* Update vectorial force */
 747             fix1             = _mm_add_pd(fix1,tx);
 748             fiy1             = _mm_add_pd(fiy1,ty);
 749             fiz1             = _mm_add_pd(fiz1,tz);
 750
 751             fjx0             = _mm_add_pd(fjx0,tx);
 752             fjy0             = _mm_add_pd(fjy0,ty);
 753             fjz0             = _mm_add_pd(fjz0,tz);
 754
 755             }
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             if (gmx_mm_any_lt(rsq20,rcutoff2))
 762             {
 763
 764             /* Compute parameters for interactions between i and j atoms */
 765             qq20             = _mm_mul_pd(iq2,jq0);
 766
 767             /* REACTION-FIELD ELECTROSTATICS */
 768             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 769
 770             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 771
 772             fscal            = felec;
 773
 774             fscal            = _mm_and_pd(fscal,cutoff_mask);
 775
 776             /* Calculate temporary vectorial force */
 777             tx               = _mm_mul_pd(fscal,dx20);
 778             ty               = _mm_mul_pd(fscal,dy20);
 779             tz               = _mm_mul_pd(fscal,dz20);
 780
 781             /* Update vectorial force */
 782             fix2             = _mm_add_pd(fix2,tx);
 783             fiy2             = _mm_add_pd(fiy2,ty);
 784             fiz2             = _mm_add_pd(fiz2,tz);
 785
 786             fjx0             = _mm_add_pd(fjx0,tx);
 787             fjy0             = _mm_add_pd(fjy0,ty);
 788             fjz0             = _mm_add_pd(fjz0,tz);
 789
 790             }
 791
 792             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 793
 794             /* Inner loop uses 93 flops */
 795         }
 796
 797         if(jidx<j_index_end)
 798         {
 799
 800             jnrA             = jjnr[jidx];
 801             j_coord_offsetA  = DIM*jnrA;
 802
 803             /* load j atom coordinates */
 804             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 805                                               &jx0,&jy0,&jz0);
 806
 807             /* Calculate displacement vector */
 808             dx00             = _mm_sub_pd(ix0,jx0);
 809             dy00             = _mm_sub_pd(iy0,jy0);
 810             dz00             = _mm_sub_pd(iz0,jz0);
 811             dx10             = _mm_sub_pd(ix1,jx0);
 812             dy10             = _mm_sub_pd(iy1,jy0);
 813             dz10             = _mm_sub_pd(iz1,jz0);
 814             dx20             = _mm_sub_pd(ix2,jx0);
 815             dy20             = _mm_sub_pd(iy2,jy0);
 816             dz20             = _mm_sub_pd(iz2,jz0);
 817
 818             /* Calculate squared distance and things based on it */
 819             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 820             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 821             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 822
 823             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 824             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 825             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 826
 827             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 828             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 829             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 830
 831             /* Load parameters for j particles */
 832             jq0              = _mm_load_sd(charge+jnrA+0);
 833
 834             fjx0             = _mm_setzero_pd();
 835             fjy0             = _mm_setzero_pd();
 836             fjz0             = _mm_setzero_pd();
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             if (gmx_mm_any_lt(rsq00,rcutoff2))
 843             {
 844
 845             /* Compute parameters for interactions between i and j atoms */
 846             qq00             = _mm_mul_pd(iq0,jq0);
 847
 848             /* REACTION-FIELD ELECTROSTATICS */
 849             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 850
 851             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_and_pd(fscal,cutoff_mask);
 856
 857             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 858
 859             /* Calculate temporary vectorial force */
 860             tx               = _mm_mul_pd(fscal,dx00);
 861             ty               = _mm_mul_pd(fscal,dy00);
 862             tz               = _mm_mul_pd(fscal,dz00);
 863
 864             /* Update vectorial force */
 865             fix0             = _mm_add_pd(fix0,tx);
 866             fiy0             = _mm_add_pd(fiy0,ty);
 867             fiz0             = _mm_add_pd(fiz0,tz);
 868
 869             fjx0             = _mm_add_pd(fjx0,tx);
 870             fjy0             = _mm_add_pd(fjy0,ty);
 871             fjz0             = _mm_add_pd(fjz0,tz);
 872
 873             }
 874
 875             /**************************
 876              * CALCULATE INTERACTIONS *
 877              **************************/
 878
 879             if (gmx_mm_any_lt(rsq10,rcutoff2))
 880             {
 881
 882             /* Compute parameters for interactions between i and j atoms */
 883             qq10             = _mm_mul_pd(iq1,jq0);
 884
 885             /* REACTION-FIELD ELECTROSTATICS */
 886             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 887
 888             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm_and_pd(fscal,cutoff_mask);
 893
 894             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm_mul_pd(fscal,dx10);
 898             ty               = _mm_mul_pd(fscal,dy10);
 899             tz               = _mm_mul_pd(fscal,dz10);
 900
 901             /* Update vectorial force */
 902             fix1             = _mm_add_pd(fix1,tx);
 903             fiy1             = _mm_add_pd(fiy1,ty);
 904             fiz1             = _mm_add_pd(fiz1,tz);
 905
 906             fjx0             = _mm_add_pd(fjx0,tx);
 907             fjy0             = _mm_add_pd(fjy0,ty);
 908             fjz0             = _mm_add_pd(fjz0,tz);
 909
 910             }
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             if (gmx_mm_any_lt(rsq20,rcutoff2))
 917             {
 918
 919             /* Compute parameters for interactions between i and j atoms */
 920             qq20             = _mm_mul_pd(iq2,jq0);
 921
 922             /* REACTION-FIELD ELECTROSTATICS */
 923             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 924
 925             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 926
 927             fscal            = felec;
 928
 929             fscal            = _mm_and_pd(fscal,cutoff_mask);
 930
 931             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 932
 933             /* Calculate temporary vectorial force */
 934             tx               = _mm_mul_pd(fscal,dx20);
 935             ty               = _mm_mul_pd(fscal,dy20);
 936             tz               = _mm_mul_pd(fscal,dz20);
 937
 938             /* Update vectorial force */
 939             fix2             = _mm_add_pd(fix2,tx);
 940             fiy2             = _mm_add_pd(fiy2,ty);
 941             fiz2             = _mm_add_pd(fiz2,tz);
 942
 943             fjx0             = _mm_add_pd(fjx0,tx);
 944             fjy0             = _mm_add_pd(fjy0,ty);
 945             fjz0             = _mm_add_pd(fjz0,tz);
 946
 947             }
 948
 949             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 950
 951             /* Inner loop uses 93 flops */
 952         }
 953
 954         /* End of innermost loop */
 955
 956         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 957                                               f+i_coord_offset,fshift+i_shift_offset);
 958
 959         /* Increment number of inner iterations */
 960         inneriter                  += j_index_end - j_index_start;
 961
 962         /* Outer loop uses 18 flops */
 963     }
 964
 965     /* Increment number of outer iterations */
 966     outeriter        += nri;
 967
 968     /* Update outer/inner flops */
 969
 970     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*93);
 971 }