src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwNone_GeomW3P1_sse2_single.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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single 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_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     __m128           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = _mm_set1_ps(fr->epsfac);
 114     charge           = mdatoms->chargeA;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 119     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 120     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 121
 122     /* Avoid stupid compiler warnings */
 123     jnrA = jnrB = jnrC = jnrD = 0;
 124     j_coord_offsetA = 0;
 125     j_coord_offsetB = 0;
 126     j_coord_offsetC = 0;
 127     j_coord_offsetD = 0;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     for(iidx=0;iidx<4*DIM;iidx++)
 133     {
 134         scratch[iidx] = 0.0;
 135     }
 136
 137     /* Start outer loop over neighborlists */
 138     for(iidx=0; iidx<nri; iidx++)
 139     {
 140         /* Load shift vector for this list */
 141         i_shift_offset   = DIM*shiftidx[iidx];
 142
 143         /* Load limits for loop over neighbors */
 144         j_index_start    = jindex[iidx];
 145         j_index_end      = jindex[iidx+1];
 146
 147         /* Get outer coordinate index */
 148         inr              = iinr[iidx];
 149         i_coord_offset   = DIM*inr;
 150
 151         /* Load i particle coords and add shift vector */
 152         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 153                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 154
 155         fix0             = _mm_setzero_ps();
 156         fiy0             = _mm_setzero_ps();
 157         fiz0             = _mm_setzero_ps();
 158         fix1             = _mm_setzero_ps();
 159         fiy1             = _mm_setzero_ps();
 160         fiz1             = _mm_setzero_ps();
 161         fix2             = _mm_setzero_ps();
 162         fiy2             = _mm_setzero_ps();
 163         fiz2             = _mm_setzero_ps();
 164
 165         /* Reset potential sums */
 166         velecsum         = _mm_setzero_ps();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             jnrC             = jjnr[jidx+2];
 176             jnrD             = jjnr[jidx+3];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179             j_coord_offsetC  = DIM*jnrC;
 180             j_coord_offsetD  = DIM*jnrD;
 181
 182             /* load j atom coordinates */
 183             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                               x+j_coord_offsetC,x+j_coord_offsetD,
 185                                               &jx0,&jy0,&jz0);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_ps(ix0,jx0);
 189             dy00             = _mm_sub_ps(iy0,jy0);
 190             dz00             = _mm_sub_ps(iz0,jz0);
 191             dx10             = _mm_sub_ps(ix1,jx0);
 192             dy10             = _mm_sub_ps(iy1,jy0);
 193             dz10             = _mm_sub_ps(iz1,jz0);
 194             dx20             = _mm_sub_ps(ix2,jx0);
 195             dy20             = _mm_sub_ps(iy2,jy0);
 196             dz20             = _mm_sub_ps(iz2,jz0);
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 200             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 201             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 202
 203             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 204             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 205             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 206
 207             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 208             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 209             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 210
 211             /* Load parameters for j particles */
 212             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 213                                                               charge+jnrC+0,charge+jnrD+0);
 214
 215             fjx0             = _mm_setzero_ps();
 216             fjy0             = _mm_setzero_ps();
 217             fjz0             = _mm_setzero_ps();
 218
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             qq00             = _mm_mul_ps(iq0,jq0);
 225
 226             /* COULOMB ELECTROSTATICS */
 227             velec            = _mm_mul_ps(qq00,rinv00);
 228             felec            = _mm_mul_ps(velec,rinvsq00);
 229
 230             /* Update potential sum for this i atom from the interaction with this j atom. */
 231             velecsum         = _mm_add_ps(velecsum,velec);
 232
 233             fscal            = felec;
 234
 235             /* Calculate temporary vectorial force */
 236             tx               = _mm_mul_ps(fscal,dx00);
 237             ty               = _mm_mul_ps(fscal,dy00);
 238             tz               = _mm_mul_ps(fscal,dz00);
 239
 240             /* Update vectorial force */
 241             fix0             = _mm_add_ps(fix0,tx);
 242             fiy0             = _mm_add_ps(fiy0,ty);
 243             fiz0             = _mm_add_ps(fiz0,tz);
 244
 245             fjx0             = _mm_add_ps(fjx0,tx);
 246             fjy0             = _mm_add_ps(fjy0,ty);
 247             fjz0             = _mm_add_ps(fjz0,tz);
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             /* Compute parameters for interactions between i and j atoms */
 254             qq10             = _mm_mul_ps(iq1,jq0);
 255
 256             /* COULOMB ELECTROSTATICS */
 257             velec            = _mm_mul_ps(qq10,rinv10);
 258             felec            = _mm_mul_ps(velec,rinvsq10);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             velecsum         = _mm_add_ps(velecsum,velec);
 262
 263             fscal            = felec;
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = _mm_mul_ps(fscal,dx10);
 267             ty               = _mm_mul_ps(fscal,dy10);
 268             tz               = _mm_mul_ps(fscal,dz10);
 269
 270             /* Update vectorial force */
 271             fix1             = _mm_add_ps(fix1,tx);
 272             fiy1             = _mm_add_ps(fiy1,ty);
 273             fiz1             = _mm_add_ps(fiz1,tz);
 274
 275             fjx0             = _mm_add_ps(fjx0,tx);
 276             fjy0             = _mm_add_ps(fjy0,ty);
 277             fjz0             = _mm_add_ps(fjz0,tz);
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq20             = _mm_mul_ps(iq2,jq0);
 285
 286             /* COULOMB ELECTROSTATICS */
 287             velec            = _mm_mul_ps(qq20,rinv20);
 288             felec            = _mm_mul_ps(velec,rinvsq20);
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             velecsum         = _mm_add_ps(velecsum,velec);
 292
 293             fscal            = felec;
 294
 295             /* Calculate temporary vectorial force */
 296             tx               = _mm_mul_ps(fscal,dx20);
 297             ty               = _mm_mul_ps(fscal,dy20);
 298             tz               = _mm_mul_ps(fscal,dz20);
 299
 300             /* Update vectorial force */
 301             fix2             = _mm_add_ps(fix2,tx);
 302             fiy2             = _mm_add_ps(fiy2,ty);
 303             fiz2             = _mm_add_ps(fiz2,tz);
 304
 305             fjx0             = _mm_add_ps(fjx0,tx);
 306             fjy0             = _mm_add_ps(fjy0,ty);
 307             fjz0             = _mm_add_ps(fjz0,tz);
 308
 309             fjptrA             = f+j_coord_offsetA;
 310             fjptrB             = f+j_coord_offsetB;
 311             fjptrC             = f+j_coord_offsetC;
 312             fjptrD             = f+j_coord_offsetD;
 313
 314             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 315
 316             /* Inner loop uses 84 flops */
 317         }
 318
 319         if(jidx<j_index_end)
 320         {
 321
 322             /* Get j neighbor index, and coordinate index */
 323             jnrlistA         = jjnr[jidx];
 324             jnrlistB         = jjnr[jidx+1];
 325             jnrlistC         = jjnr[jidx+2];
 326             jnrlistD         = jjnr[jidx+3];
 327             /* Sign of each element will be negative for non-real atoms.
 328              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 329              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 330              */
 331             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 332             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 333             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 334             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 335             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 336             j_coord_offsetA  = DIM*jnrA;
 337             j_coord_offsetB  = DIM*jnrB;
 338             j_coord_offsetC  = DIM*jnrC;
 339             j_coord_offsetD  = DIM*jnrD;
 340
 341             /* load j atom coordinates */
 342             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 343                                               x+j_coord_offsetC,x+j_coord_offsetD,
 344                                               &jx0,&jy0,&jz0);
 345
 346             /* Calculate displacement vector */
 347             dx00             = _mm_sub_ps(ix0,jx0);
 348             dy00             = _mm_sub_ps(iy0,jy0);
 349             dz00             = _mm_sub_ps(iz0,jz0);
 350             dx10             = _mm_sub_ps(ix1,jx0);
 351             dy10             = _mm_sub_ps(iy1,jy0);
 352             dz10             = _mm_sub_ps(iz1,jz0);
 353             dx20             = _mm_sub_ps(ix2,jx0);
 354             dy20             = _mm_sub_ps(iy2,jy0);
 355             dz20             = _mm_sub_ps(iz2,jz0);
 356
 357             /* Calculate squared distance and things based on it */
 358             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 359             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 360             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 361
 362             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 363             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 364             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 365
 366             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 367             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 368             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 369
 370             /* Load parameters for j particles */
 371             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 372                                                               charge+jnrC+0,charge+jnrD+0);
 373
 374             fjx0             = _mm_setzero_ps();
 375             fjy0             = _mm_setzero_ps();
 376             fjz0             = _mm_setzero_ps();
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             /* Compute parameters for interactions between i and j atoms */
 383             qq00             = _mm_mul_ps(iq0,jq0);
 384
 385             /* COULOMB ELECTROSTATICS */
 386             velec            = _mm_mul_ps(qq00,rinv00);
 387             felec            = _mm_mul_ps(velec,rinvsq00);
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velec            = _mm_andnot_ps(dummy_mask,velec);
 391             velecsum         = _mm_add_ps(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = _mm_mul_ps(fscal,dx00);
 399             ty               = _mm_mul_ps(fscal,dy00);
 400             tz               = _mm_mul_ps(fscal,dz00);
 401
 402             /* Update vectorial force */
 403             fix0             = _mm_add_ps(fix0,tx);
 404             fiy0             = _mm_add_ps(fiy0,ty);
 405             fiz0             = _mm_add_ps(fiz0,tz);
 406
 407             fjx0             = _mm_add_ps(fjx0,tx);
 408             fjy0             = _mm_add_ps(fjy0,ty);
 409             fjz0             = _mm_add_ps(fjz0,tz);
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             /* Compute parameters for interactions between i and j atoms */
 416             qq10             = _mm_mul_ps(iq1,jq0);
 417
 418             /* COULOMB ELECTROSTATICS */
 419             velec            = _mm_mul_ps(qq10,rinv10);
 420             felec            = _mm_mul_ps(velec,rinvsq10);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm_andnot_ps(dummy_mask,velec);
 424             velecsum         = _mm_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_ps(fscal,dx10);
 432             ty               = _mm_mul_ps(fscal,dy10);
 433             tz               = _mm_mul_ps(fscal,dz10);
 434
 435             /* Update vectorial force */
 436             fix1             = _mm_add_ps(fix1,tx);
 437             fiy1             = _mm_add_ps(fiy1,ty);
 438             fiz1             = _mm_add_ps(fiz1,tz);
 439
 440             fjx0             = _mm_add_ps(fjx0,tx);
 441             fjy0             = _mm_add_ps(fjy0,ty);
 442             fjz0             = _mm_add_ps(fjz0,tz);
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             /* Compute parameters for interactions between i and j atoms */
 449             qq20             = _mm_mul_ps(iq2,jq0);
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _mm_mul_ps(qq20,rinv20);
 453             felec            = _mm_mul_ps(velec,rinvsq20);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velec            = _mm_andnot_ps(dummy_mask,velec);
 457             velecsum         = _mm_add_ps(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = _mm_mul_ps(fscal,dx20);
 465             ty               = _mm_mul_ps(fscal,dy20);
 466             tz               = _mm_mul_ps(fscal,dz20);
 467
 468             /* Update vectorial force */
 469             fix2             = _mm_add_ps(fix2,tx);
 470             fiy2             = _mm_add_ps(fiy2,ty);
 471             fiz2             = _mm_add_ps(fiz2,tz);
 472
 473             fjx0             = _mm_add_ps(fjx0,tx);
 474             fjy0             = _mm_add_ps(fjy0,ty);
 475             fjz0             = _mm_add_ps(fjz0,tz);
 476
 477             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 478             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 479             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 480             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 481
 482             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 483
 484             /* Inner loop uses 84 flops */
 485         }
 486
 487         /* End of innermost loop */
 488
 489         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 490                                               f+i_coord_offset,fshift+i_shift_offset);
 491
 492         ggid                        = gid[iidx];
 493         /* Update potential energies */
 494         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 495
 496         /* Increment number of inner iterations */
 497         inneriter                  += j_index_end - j_index_start;
 498
 499         /* Outer loop uses 19 flops */
 500     }
 501
 502     /* Increment number of outer iterations */
 503     outeriter        += nri;
 504
 505     /* Update outer/inner flops */
 506
 507     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*84);
 508 }
 509 /*
 510  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
 511  * Electrostatics interaction: Coulomb
 512  * VdW interaction:            None
 513  * Geometry:                   Water3-Particle
 514  * Calculate force/pot:        Force
 515  */
 516 void
 517 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
 518                     (t_nblist                    * gmx_restrict       nlist,
 519                      rvec                        * gmx_restrict          xx,
 520                      rvec                        * gmx_restrict          ff,
 521                      t_forcerec                  * gmx_restrict          fr,
 522                      t_mdatoms                   * gmx_restrict     mdatoms,
 523                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 524                      t_nrnb                      * gmx_restrict        nrnb)
 525 {
 526     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 527      * just 0 for non-waters.
 528      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 529      * jnr indices corresponding to data put in the four positions in the SIMD register.
 530      */
 531     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 532     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 533     int              jnrA,jnrB,jnrC,jnrD;
 534     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 535     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 536     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 537     real             rcutoff_scalar;
 538     real             *shiftvec,*fshift,*x,*f;
 539     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 540     real             scratch[4*DIM];
 541     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 542     int              vdwioffset0;
 543     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 544     int              vdwioffset1;
 545     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 546     int              vdwioffset2;
 547     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 548     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 549     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 550     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 551     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 552     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 553     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 554     real             *charge;
 555     __m128           dummy_mask,cutoff_mask;
 556     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 557     __m128           one     = _mm_set1_ps(1.0);
 558     __m128           two     = _mm_set1_ps(2.0);
 559     x                = xx[0];
 560     f                = ff[0];
 561
 562     nri              = nlist->nri;
 563     iinr             = nlist->iinr;
 564     jindex           = nlist->jindex;
 565     jjnr             = nlist->jjnr;
 566     shiftidx         = nlist->shift;
 567     gid              = nlist->gid;
 568     shiftvec         = fr->shift_vec[0];
 569     fshift           = fr->fshift[0];
 570     facel            = _mm_set1_ps(fr->epsfac);
 571     charge           = mdatoms->chargeA;
 572
 573     /* Setup water-specific parameters */
 574     inr              = nlist->iinr[0];
 575     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 576     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 577     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 578
 579     /* Avoid stupid compiler warnings */
 580     jnrA = jnrB = jnrC = jnrD = 0;
 581     j_coord_offsetA = 0;
 582     j_coord_offsetB = 0;
 583     j_coord_offsetC = 0;
 584     j_coord_offsetD = 0;
 585
 586     outeriter        = 0;
 587     inneriter        = 0;
 588
 589     for(iidx=0;iidx<4*DIM;iidx++)
 590     {
 591         scratch[iidx] = 0.0;
 592     }
 593
 594     /* Start outer loop over neighborlists */
 595     for(iidx=0; iidx<nri; iidx++)
 596     {
 597         /* Load shift vector for this list */
 598         i_shift_offset   = DIM*shiftidx[iidx];
 599
 600         /* Load limits for loop over neighbors */
 601         j_index_start    = jindex[iidx];
 602         j_index_end      = jindex[iidx+1];
 603
 604         /* Get outer coordinate index */
 605         inr              = iinr[iidx];
 606         i_coord_offset   = DIM*inr;
 607
 608         /* Load i particle coords and add shift vector */
 609         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 610                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 611
 612         fix0             = _mm_setzero_ps();
 613         fiy0             = _mm_setzero_ps();
 614         fiz0             = _mm_setzero_ps();
 615         fix1             = _mm_setzero_ps();
 616         fiy1             = _mm_setzero_ps();
 617         fiz1             = _mm_setzero_ps();
 618         fix2             = _mm_setzero_ps();
 619         fiy2             = _mm_setzero_ps();
 620         fiz2             = _mm_setzero_ps();
 621
 622         /* Start inner kernel loop */
 623         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 624         {
 625
 626             /* Get j neighbor index, and coordinate index */
 627             jnrA             = jjnr[jidx];
 628             jnrB             = jjnr[jidx+1];
 629             jnrC             = jjnr[jidx+2];
 630             jnrD             = jjnr[jidx+3];
 631             j_coord_offsetA  = DIM*jnrA;
 632             j_coord_offsetB  = DIM*jnrB;
 633             j_coord_offsetC  = DIM*jnrC;
 634             j_coord_offsetD  = DIM*jnrD;
 635
 636             /* load j atom coordinates */
 637             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 638                                               x+j_coord_offsetC,x+j_coord_offsetD,
 639                                               &jx0,&jy0,&jz0);
 640
 641             /* Calculate displacement vector */
 642             dx00             = _mm_sub_ps(ix0,jx0);
 643             dy00             = _mm_sub_ps(iy0,jy0);
 644             dz00             = _mm_sub_ps(iz0,jz0);
 645             dx10             = _mm_sub_ps(ix1,jx0);
 646             dy10             = _mm_sub_ps(iy1,jy0);
 647             dz10             = _mm_sub_ps(iz1,jz0);
 648             dx20             = _mm_sub_ps(ix2,jx0);
 649             dy20             = _mm_sub_ps(iy2,jy0);
 650             dz20             = _mm_sub_ps(iz2,jz0);
 651
 652             /* Calculate squared distance and things based on it */
 653             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 654             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 655             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 656
 657             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 658             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 659             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 660
 661             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 662             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 663             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 664
 665             /* Load parameters for j particles */
 666             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 667                                                               charge+jnrC+0,charge+jnrD+0);
 668
 669             fjx0             = _mm_setzero_ps();
 670             fjy0             = _mm_setzero_ps();
 671             fjz0             = _mm_setzero_ps();
 672
 673             /**************************
 674              * CALCULATE INTERACTIONS *
 675              **************************/
 676
 677             /* Compute parameters for interactions between i and j atoms */
 678             qq00             = _mm_mul_ps(iq0,jq0);
 679
 680             /* COULOMB ELECTROSTATICS */
 681             velec            = _mm_mul_ps(qq00,rinv00);
 682             felec            = _mm_mul_ps(velec,rinvsq00);
 683
 684             fscal            = felec;
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = _mm_mul_ps(fscal,dx00);
 688             ty               = _mm_mul_ps(fscal,dy00);
 689             tz               = _mm_mul_ps(fscal,dz00);
 690
 691             /* Update vectorial force */
 692             fix0             = _mm_add_ps(fix0,tx);
 693             fiy0             = _mm_add_ps(fiy0,ty);
 694             fiz0             = _mm_add_ps(fiz0,tz);
 695
 696             fjx0             = _mm_add_ps(fjx0,tx);
 697             fjy0             = _mm_add_ps(fjy0,ty);
 698             fjz0             = _mm_add_ps(fjz0,tz);
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             /* Compute parameters for interactions between i and j atoms */
 705             qq10             = _mm_mul_ps(iq1,jq0);
 706
 707             /* COULOMB ELECTROSTATICS */
 708             velec            = _mm_mul_ps(qq10,rinv10);
 709             felec            = _mm_mul_ps(velec,rinvsq10);
 710
 711             fscal            = felec;
 712
 713             /* Calculate temporary vectorial force */
 714             tx               = _mm_mul_ps(fscal,dx10);
 715             ty               = _mm_mul_ps(fscal,dy10);
 716             tz               = _mm_mul_ps(fscal,dz10);
 717
 718             /* Update vectorial force */
 719             fix1             = _mm_add_ps(fix1,tx);
 720             fiy1             = _mm_add_ps(fiy1,ty);
 721             fiz1             = _mm_add_ps(fiz1,tz);
 722
 723             fjx0             = _mm_add_ps(fjx0,tx);
 724             fjy0             = _mm_add_ps(fjy0,ty);
 725             fjz0             = _mm_add_ps(fjz0,tz);
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq20             = _mm_mul_ps(iq2,jq0);
 733
 734             /* COULOMB ELECTROSTATICS */
 735             velec            = _mm_mul_ps(qq20,rinv20);
 736             felec            = _mm_mul_ps(velec,rinvsq20);
 737
 738             fscal            = felec;
 739
 740             /* Calculate temporary vectorial force */
 741             tx               = _mm_mul_ps(fscal,dx20);
 742             ty               = _mm_mul_ps(fscal,dy20);
 743             tz               = _mm_mul_ps(fscal,dz20);
 744
 745             /* Update vectorial force */
 746             fix2             = _mm_add_ps(fix2,tx);
 747             fiy2             = _mm_add_ps(fiy2,ty);
 748             fiz2             = _mm_add_ps(fiz2,tz);
 749
 750             fjx0             = _mm_add_ps(fjx0,tx);
 751             fjy0             = _mm_add_ps(fjy0,ty);
 752             fjz0             = _mm_add_ps(fjz0,tz);
 753
 754             fjptrA             = f+j_coord_offsetA;
 755             fjptrB             = f+j_coord_offsetB;
 756             fjptrC             = f+j_coord_offsetC;
 757             fjptrD             = f+j_coord_offsetD;
 758
 759             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 760
 761             /* Inner loop uses 81 flops */
 762         }
 763
 764         if(jidx<j_index_end)
 765         {
 766
 767             /* Get j neighbor index, and coordinate index */
 768             jnrlistA         = jjnr[jidx];
 769             jnrlistB         = jjnr[jidx+1];
 770             jnrlistC         = jjnr[jidx+2];
 771             jnrlistD         = jjnr[jidx+3];
 772             /* Sign of each element will be negative for non-real atoms.
 773              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 774              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 775              */
 776             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 777             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 778             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 779             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 780             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 781             j_coord_offsetA  = DIM*jnrA;
 782             j_coord_offsetB  = DIM*jnrB;
 783             j_coord_offsetC  = DIM*jnrC;
 784             j_coord_offsetD  = DIM*jnrD;
 785
 786             /* load j atom coordinates */
 787             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 788                                               x+j_coord_offsetC,x+j_coord_offsetD,
 789                                               &jx0,&jy0,&jz0);
 790
 791             /* Calculate displacement vector */
 792             dx00             = _mm_sub_ps(ix0,jx0);
 793             dy00             = _mm_sub_ps(iy0,jy0);
 794             dz00             = _mm_sub_ps(iz0,jz0);
 795             dx10             = _mm_sub_ps(ix1,jx0);
 796             dy10             = _mm_sub_ps(iy1,jy0);
 797             dz10             = _mm_sub_ps(iz1,jz0);
 798             dx20             = _mm_sub_ps(ix2,jx0);
 799             dy20             = _mm_sub_ps(iy2,jy0);
 800             dz20             = _mm_sub_ps(iz2,jz0);
 801
 802             /* Calculate squared distance and things based on it */
 803             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 804             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 805             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 806
 807             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 808             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 809             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 810
 811             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 812             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 813             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 814
 815             /* Load parameters for j particles */
 816             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 817                                                               charge+jnrC+0,charge+jnrD+0);
 818
 819             fjx0             = _mm_setzero_ps();
 820             fjy0             = _mm_setzero_ps();
 821             fjz0             = _mm_setzero_ps();
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             /* Compute parameters for interactions between i and j atoms */
 828             qq00             = _mm_mul_ps(iq0,jq0);
 829
 830             /* COULOMB ELECTROSTATICS */
 831             velec            = _mm_mul_ps(qq00,rinv00);
 832             felec            = _mm_mul_ps(velec,rinvsq00);
 833
 834             fscal            = felec;
 835
 836             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 837
 838             /* Calculate temporary vectorial force */
 839             tx               = _mm_mul_ps(fscal,dx00);
 840             ty               = _mm_mul_ps(fscal,dy00);
 841             tz               = _mm_mul_ps(fscal,dz00);
 842
 843             /* Update vectorial force */
 844             fix0             = _mm_add_ps(fix0,tx);
 845             fiy0             = _mm_add_ps(fiy0,ty);
 846             fiz0             = _mm_add_ps(fiz0,tz);
 847
 848             fjx0             = _mm_add_ps(fjx0,tx);
 849             fjy0             = _mm_add_ps(fjy0,ty);
 850             fjz0             = _mm_add_ps(fjz0,tz);
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             /* Compute parameters for interactions between i and j atoms */
 857             qq10             = _mm_mul_ps(iq1,jq0);
 858
 859             /* COULOMB ELECTROSTATICS */
 860             velec            = _mm_mul_ps(qq10,rinv10);
 861             felec            = _mm_mul_ps(velec,rinvsq10);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 866
 867             /* Calculate temporary vectorial force */
 868             tx               = _mm_mul_ps(fscal,dx10);
 869             ty               = _mm_mul_ps(fscal,dy10);
 870             tz               = _mm_mul_ps(fscal,dz10);
 871
 872             /* Update vectorial force */
 873             fix1             = _mm_add_ps(fix1,tx);
 874             fiy1             = _mm_add_ps(fiy1,ty);
 875             fiz1             = _mm_add_ps(fiz1,tz);
 876
 877             fjx0             = _mm_add_ps(fjx0,tx);
 878             fjy0             = _mm_add_ps(fjy0,ty);
 879             fjz0             = _mm_add_ps(fjz0,tz);
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             /* Compute parameters for interactions between i and j atoms */
 886             qq20             = _mm_mul_ps(iq2,jq0);
 887
 888             /* COULOMB ELECTROSTATICS */
 889             velec            = _mm_mul_ps(qq20,rinv20);
 890             felec            = _mm_mul_ps(velec,rinvsq20);
 891
 892             fscal            = felec;
 893
 894             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm_mul_ps(fscal,dx20);
 898             ty               = _mm_mul_ps(fscal,dy20);
 899             tz               = _mm_mul_ps(fscal,dz20);
 900
 901             /* Update vectorial force */
 902             fix2             = _mm_add_ps(fix2,tx);
 903             fiy2             = _mm_add_ps(fiy2,ty);
 904             fiz2             = _mm_add_ps(fiz2,tz);
 905
 906             fjx0             = _mm_add_ps(fjx0,tx);
 907             fjy0             = _mm_add_ps(fjy0,ty);
 908             fjz0             = _mm_add_ps(fjz0,tz);
 909
 910             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 911             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 912             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 913             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 914
 915             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 916
 917             /* Inner loop uses 81 flops */
 918         }
 919
 920         /* End of innermost loop */
 921
 922         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 923                                               f+i_coord_offset,fshift+i_shift_offset);
 924
 925         /* Increment number of inner iterations */
 926         inneriter                  += j_index_end - j_index_start;
 927
 928         /* Outer loop uses 18 flops */
 929     }
 930
 931     /* Increment number of outer iterations */
 932     outeriter        += nri;
 933
 934     /* Update outer/inner flops */
 935
 936     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);
 937 }