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 #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_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_single
  52  * Electrostatics interaction: Coulomb
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_sse2_single
  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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     __m128           dummy_mask,cutoff_mask;
  97     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  98     __m128           one     = _mm_set1_ps(1.0);
  99     __m128           two     = _mm_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 117     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 118     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 119
 120     /* Avoid stupid compiler warnings */
 121     jnrA = jnrB = jnrC = jnrD = 0;
 122     j_coord_offsetA = 0;
 123     j_coord_offsetB = 0;
 124     j_coord_offsetC = 0;
 125     j_coord_offsetD = 0;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     for(iidx=0;iidx<4*DIM;iidx++)
 131     {
 132         scratch[iidx] = 0.0;
 133     }
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 151                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 152
 153         fix0             = _mm_setzero_ps();
 154         fiy0             = _mm_setzero_ps();
 155         fiz0             = _mm_setzero_ps();
 156         fix1             = _mm_setzero_ps();
 157         fiy1             = _mm_setzero_ps();
 158         fiz1             = _mm_setzero_ps();
 159         fix2             = _mm_setzero_ps();
 160         fiy2             = _mm_setzero_ps();
 161         fiz2             = _mm_setzero_ps();
 162
 163         /* Reset potential sums */
 164         velecsum         = _mm_setzero_ps();
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 168         {
 169
 170             /* Get j neighbor index, and coordinate index */
 171             jnrA             = jjnr[jidx];
 172             jnrB             = jjnr[jidx+1];
 173             jnrC             = jjnr[jidx+2];
 174             jnrD             = jjnr[jidx+3];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               x+j_coord_offsetC,x+j_coord_offsetD,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm_sub_ps(ix0,jx0);
 187             dy00             = _mm_sub_ps(iy0,jy0);
 188             dz00             = _mm_sub_ps(iz0,jz0);
 189             dx10             = _mm_sub_ps(ix1,jx0);
 190             dy10             = _mm_sub_ps(iy1,jy0);
 191             dz10             = _mm_sub_ps(iz1,jz0);
 192             dx20             = _mm_sub_ps(ix2,jx0);
 193             dy20             = _mm_sub_ps(iy2,jy0);
 194             dz20             = _mm_sub_ps(iz2,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 198             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 199             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 200
 201             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 202             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 203             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 204
 205             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 206             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 207             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                               charge+jnrC+0,charge+jnrD+0);
 212
 213             fjx0             = _mm_setzero_ps();
 214             fjy0             = _mm_setzero_ps();
 215             fjz0             = _mm_setzero_ps();
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq00             = _mm_mul_ps(iq0,jq0);
 223
 224             /* COULOMB ELECTROSTATICS */
 225             velec            = _mm_mul_ps(qq00,rinv00);
 226             felec            = _mm_mul_ps(velec,rinvsq00);
 227
 228             /* Update potential sum for this i atom from the interaction with this j atom. */
 229             velecsum         = _mm_add_ps(velecsum,velec);
 230
 231             fscal            = felec;
 232
 233             /* Calculate temporary vectorial force */
 234             tx               = _mm_mul_ps(fscal,dx00);
 235             ty               = _mm_mul_ps(fscal,dy00);
 236             tz               = _mm_mul_ps(fscal,dz00);
 237
 238             /* Update vectorial force */
 239             fix0             = _mm_add_ps(fix0,tx);
 240             fiy0             = _mm_add_ps(fiy0,ty);
 241             fiz0             = _mm_add_ps(fiz0,tz);
 242
 243             fjx0             = _mm_add_ps(fjx0,tx);
 244             fjy0             = _mm_add_ps(fjy0,ty);
 245             fjz0             = _mm_add_ps(fjz0,tz);
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             /* Compute parameters for interactions between i and j atoms */
 252             qq10             = _mm_mul_ps(iq1,jq0);
 253
 254             /* COULOMB ELECTROSTATICS */
 255             velec            = _mm_mul_ps(qq10,rinv10);
 256             felec            = _mm_mul_ps(velec,rinvsq10);
 257
 258             /* Update potential sum for this i atom from the interaction with this j atom. */
 259             velecsum         = _mm_add_ps(velecsum,velec);
 260
 261             fscal            = felec;
 262
 263             /* Calculate temporary vectorial force */
 264             tx               = _mm_mul_ps(fscal,dx10);
 265             ty               = _mm_mul_ps(fscal,dy10);
 266             tz               = _mm_mul_ps(fscal,dz10);
 267
 268             /* Update vectorial force */
 269             fix1             = _mm_add_ps(fix1,tx);
 270             fiy1             = _mm_add_ps(fiy1,ty);
 271             fiz1             = _mm_add_ps(fiz1,tz);
 272
 273             fjx0             = _mm_add_ps(fjx0,tx);
 274             fjy0             = _mm_add_ps(fjy0,ty);
 275             fjz0             = _mm_add_ps(fjz0,tz);
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             /* Compute parameters for interactions between i and j atoms */
 282             qq20             = _mm_mul_ps(iq2,jq0);
 283
 284             /* COULOMB ELECTROSTATICS */
 285             velec            = _mm_mul_ps(qq20,rinv20);
 286             felec            = _mm_mul_ps(velec,rinvsq20);
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             velecsum         = _mm_add_ps(velecsum,velec);
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx20);
 295             ty               = _mm_mul_ps(fscal,dy20);
 296             tz               = _mm_mul_ps(fscal,dz20);
 297
 298             /* Update vectorial force */
 299             fix2             = _mm_add_ps(fix2,tx);
 300             fiy2             = _mm_add_ps(fiy2,ty);
 301             fiz2             = _mm_add_ps(fiz2,tz);
 302
 303             fjx0             = _mm_add_ps(fjx0,tx);
 304             fjy0             = _mm_add_ps(fjy0,ty);
 305             fjz0             = _mm_add_ps(fjz0,tz);
 306
 307             fjptrA             = f+j_coord_offsetA;
 308             fjptrB             = f+j_coord_offsetB;
 309             fjptrC             = f+j_coord_offsetC;
 310             fjptrD             = f+j_coord_offsetD;
 311
 312             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 313
 314             /* Inner loop uses 84 flops */
 315         }
 316
 317         if(jidx<j_index_end)
 318         {
 319
 320             /* Get j neighbor index, and coordinate index */
 321             jnrlistA         = jjnr[jidx];
 322             jnrlistB         = jjnr[jidx+1];
 323             jnrlistC         = jjnr[jidx+2];
 324             jnrlistD         = jjnr[jidx+3];
 325             /* Sign of each element will be negative for non-real atoms.
 326              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 327              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 328              */
 329             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 330             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 331             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 332             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 333             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 334             j_coord_offsetA  = DIM*jnrA;
 335             j_coord_offsetB  = DIM*jnrB;
 336             j_coord_offsetC  = DIM*jnrC;
 337             j_coord_offsetD  = DIM*jnrD;
 338
 339             /* load j atom coordinates */
 340             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 341                                               x+j_coord_offsetC,x+j_coord_offsetD,
 342                                               &jx0,&jy0,&jz0);
 343
 344             /* Calculate displacement vector */
 345             dx00             = _mm_sub_ps(ix0,jx0);
 346             dy00             = _mm_sub_ps(iy0,jy0);
 347             dz00             = _mm_sub_ps(iz0,jz0);
 348             dx10             = _mm_sub_ps(ix1,jx0);
 349             dy10             = _mm_sub_ps(iy1,jy0);
 350             dz10             = _mm_sub_ps(iz1,jz0);
 351             dx20             = _mm_sub_ps(ix2,jx0);
 352             dy20             = _mm_sub_ps(iy2,jy0);
 353             dz20             = _mm_sub_ps(iz2,jz0);
 354
 355             /* Calculate squared distance and things based on it */
 356             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 357             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 358             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 359
 360             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 361             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 362             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 363
 364             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 365             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 366             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 367
 368             /* Load parameters for j particles */
 369             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 370                                                               charge+jnrC+0,charge+jnrD+0);
 371
 372             fjx0             = _mm_setzero_ps();
 373             fjy0             = _mm_setzero_ps();
 374             fjz0             = _mm_setzero_ps();
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             /* Compute parameters for interactions between i and j atoms */
 381             qq00             = _mm_mul_ps(iq0,jq0);
 382
 383             /* COULOMB ELECTROSTATICS */
 384             velec            = _mm_mul_ps(qq00,rinv00);
 385             felec            = _mm_mul_ps(velec,rinvsq00);
 386
 387             /* Update potential sum for this i atom from the interaction with this j atom. */
 388             velec            = _mm_andnot_ps(dummy_mask,velec);
 389             velecsum         = _mm_add_ps(velecsum,velec);
 390
 391             fscal            = felec;
 392
 393             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm_mul_ps(fscal,dx00);
 397             ty               = _mm_mul_ps(fscal,dy00);
 398             tz               = _mm_mul_ps(fscal,dz00);
 399
 400             /* Update vectorial force */
 401             fix0             = _mm_add_ps(fix0,tx);
 402             fiy0             = _mm_add_ps(fiy0,ty);
 403             fiz0             = _mm_add_ps(fiz0,tz);
 404
 405             fjx0             = _mm_add_ps(fjx0,tx);
 406             fjy0             = _mm_add_ps(fjy0,ty);
 407             fjz0             = _mm_add_ps(fjz0,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             /* Compute parameters for interactions between i and j atoms */
 414             qq10             = _mm_mul_ps(iq1,jq0);
 415
 416             /* COULOMB ELECTROSTATICS */
 417             velec            = _mm_mul_ps(qq10,rinv10);
 418             felec            = _mm_mul_ps(velec,rinvsq10);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_andnot_ps(dummy_mask,velec);
 422             velecsum         = _mm_add_ps(velecsum,velec);
 423
 424             fscal            = felec;
 425
 426             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_ps(fscal,dx10);
 430             ty               = _mm_mul_ps(fscal,dy10);
 431             tz               = _mm_mul_ps(fscal,dz10);
 432
 433             /* Update vectorial force */
 434             fix1             = _mm_add_ps(fix1,tx);
 435             fiy1             = _mm_add_ps(fiy1,ty);
 436             fiz1             = _mm_add_ps(fiz1,tz);
 437
 438             fjx0             = _mm_add_ps(fjx0,tx);
 439             fjy0             = _mm_add_ps(fjy0,ty);
 440             fjz0             = _mm_add_ps(fjz0,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq20             = _mm_mul_ps(iq2,jq0);
 448
 449             /* COULOMB ELECTROSTATICS */
 450             velec            = _mm_mul_ps(qq20,rinv20);
 451             felec            = _mm_mul_ps(velec,rinvsq20);
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm_andnot_ps(dummy_mask,velec);
 455             velecsum         = _mm_add_ps(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm_mul_ps(fscal,dx20);
 463             ty               = _mm_mul_ps(fscal,dy20);
 464             tz               = _mm_mul_ps(fscal,dz20);
 465
 466             /* Update vectorial force */
 467             fix2             = _mm_add_ps(fix2,tx);
 468             fiy2             = _mm_add_ps(fiy2,ty);
 469             fiz2             = _mm_add_ps(fiz2,tz);
 470
 471             fjx0             = _mm_add_ps(fjx0,tx);
 472             fjy0             = _mm_add_ps(fjy0,ty);
 473             fjz0             = _mm_add_ps(fjz0,tz);
 474
 475             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 476             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 477             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 478             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 479
 480             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 481
 482             /* Inner loop uses 84 flops */
 483         }
 484
 485         /* End of innermost loop */
 486
 487         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 488                                               f+i_coord_offset,fshift+i_shift_offset);
 489
 490         ggid                        = gid[iidx];
 491         /* Update potential energies */
 492         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 493
 494         /* Increment number of inner iterations */
 495         inneriter                  += j_index_end - j_index_start;
 496
 497         /* Outer loop uses 19 flops */
 498     }
 499
 500     /* Increment number of outer iterations */
 501     outeriter        += nri;
 502
 503     /* Update outer/inner flops */
 504
 505     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*84);
 506 }
 507 /*
 508  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
 509  * Electrostatics interaction: Coulomb
 510  * VdW interaction:            None
 511  * Geometry:                   Water3-Particle
 512  * Calculate force/pot:        Force
 513  */
 514 void
 515 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
 516                     (t_nblist                    * gmx_restrict       nlist,
 517                      rvec                        * gmx_restrict          xx,
 518                      rvec                        * gmx_restrict          ff,
 519                      t_forcerec                  * gmx_restrict          fr,
 520                      t_mdatoms                   * gmx_restrict     mdatoms,
 521                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 522                      t_nrnb                      * gmx_restrict        nrnb)
 523 {
 524     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 525      * just 0 for non-waters.
 526      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 527      * jnr indices corresponding to data put in the four positions in the SIMD register.
 528      */
 529     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 530     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 531     int              jnrA,jnrB,jnrC,jnrD;
 532     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 533     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 534     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 535     real             rcutoff_scalar;
 536     real             *shiftvec,*fshift,*x,*f;
 537     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 538     real             scratch[4*DIM];
 539     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 540     int              vdwioffset0;
 541     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 542     int              vdwioffset1;
 543     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 544     int              vdwioffset2;
 545     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 546     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 547     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 548     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 549     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 550     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 551     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 552     real             *charge;
 553     __m128           dummy_mask,cutoff_mask;
 554     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 555     __m128           one     = _mm_set1_ps(1.0);
 556     __m128           two     = _mm_set1_ps(2.0);
 557     x                = xx[0];
 558     f                = ff[0];
 559
 560     nri              = nlist->nri;
 561     iinr             = nlist->iinr;
 562     jindex           = nlist->jindex;
 563     jjnr             = nlist->jjnr;
 564     shiftidx         = nlist->shift;
 565     gid              = nlist->gid;
 566     shiftvec         = fr->shift_vec[0];
 567     fshift           = fr->fshift[0];
 568     facel            = _mm_set1_ps(fr->epsfac);
 569     charge           = mdatoms->chargeA;
 570
 571     /* Setup water-specific parameters */
 572     inr              = nlist->iinr[0];
 573     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 574     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 575     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 576
 577     /* Avoid stupid compiler warnings */
 578     jnrA = jnrB = jnrC = jnrD = 0;
 579     j_coord_offsetA = 0;
 580     j_coord_offsetB = 0;
 581     j_coord_offsetC = 0;
 582     j_coord_offsetD = 0;
 583
 584     outeriter        = 0;
 585     inneriter        = 0;
 586
 587     for(iidx=0;iidx<4*DIM;iidx++)
 588     {
 589         scratch[iidx] = 0.0;
 590     }
 591
 592     /* Start outer loop over neighborlists */
 593     for(iidx=0; iidx<nri; iidx++)
 594     {
 595         /* Load shift vector for this list */
 596         i_shift_offset   = DIM*shiftidx[iidx];
 597
 598         /* Load limits for loop over neighbors */
 599         j_index_start    = jindex[iidx];
 600         j_index_end      = jindex[iidx+1];
 601
 602         /* Get outer coordinate index */
 603         inr              = iinr[iidx];
 604         i_coord_offset   = DIM*inr;
 605
 606         /* Load i particle coords and add shift vector */
 607         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 608                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 609
 610         fix0             = _mm_setzero_ps();
 611         fiy0             = _mm_setzero_ps();
 612         fiz0             = _mm_setzero_ps();
 613         fix1             = _mm_setzero_ps();
 614         fiy1             = _mm_setzero_ps();
 615         fiz1             = _mm_setzero_ps();
 616         fix2             = _mm_setzero_ps();
 617         fiy2             = _mm_setzero_ps();
 618         fiz2             = _mm_setzero_ps();
 619
 620         /* Start inner kernel loop */
 621         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 622         {
 623
 624             /* Get j neighbor index, and coordinate index */
 625             jnrA             = jjnr[jidx];
 626             jnrB             = jjnr[jidx+1];
 627             jnrC             = jjnr[jidx+2];
 628             jnrD             = jjnr[jidx+3];
 629             j_coord_offsetA  = DIM*jnrA;
 630             j_coord_offsetB  = DIM*jnrB;
 631             j_coord_offsetC  = DIM*jnrC;
 632             j_coord_offsetD  = DIM*jnrD;
 633
 634             /* load j atom coordinates */
 635             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 636                                               x+j_coord_offsetC,x+j_coord_offsetD,
 637                                               &jx0,&jy0,&jz0);
 638
 639             /* Calculate displacement vector */
 640             dx00             = _mm_sub_ps(ix0,jx0);
 641             dy00             = _mm_sub_ps(iy0,jy0);
 642             dz00             = _mm_sub_ps(iz0,jz0);
 643             dx10             = _mm_sub_ps(ix1,jx0);
 644             dy10             = _mm_sub_ps(iy1,jy0);
 645             dz10             = _mm_sub_ps(iz1,jz0);
 646             dx20             = _mm_sub_ps(ix2,jx0);
 647             dy20             = _mm_sub_ps(iy2,jy0);
 648             dz20             = _mm_sub_ps(iz2,jz0);
 649
 650             /* Calculate squared distance and things based on it */
 651             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 652             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 653             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 654
 655             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 656             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 657             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 658
 659             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 660             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 661             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 662
 663             /* Load parameters for j particles */
 664             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 665                                                               charge+jnrC+0,charge+jnrD+0);
 666
 667             fjx0             = _mm_setzero_ps();
 668             fjy0             = _mm_setzero_ps();
 669             fjz0             = _mm_setzero_ps();
 670
 671             /**************************
 672              * CALCULATE INTERACTIONS *
 673              **************************/
 674
 675             /* Compute parameters for interactions between i and j atoms */
 676             qq00             = _mm_mul_ps(iq0,jq0);
 677
 678             /* COULOMB ELECTROSTATICS */
 679             velec            = _mm_mul_ps(qq00,rinv00);
 680             felec            = _mm_mul_ps(velec,rinvsq00);
 681
 682             fscal            = felec;
 683
 684             /* Calculate temporary vectorial force */
 685             tx               = _mm_mul_ps(fscal,dx00);
 686             ty               = _mm_mul_ps(fscal,dy00);
 687             tz               = _mm_mul_ps(fscal,dz00);
 688
 689             /* Update vectorial force */
 690             fix0             = _mm_add_ps(fix0,tx);
 691             fiy0             = _mm_add_ps(fiy0,ty);
 692             fiz0             = _mm_add_ps(fiz0,tz);
 693
 694             fjx0             = _mm_add_ps(fjx0,tx);
 695             fjy0             = _mm_add_ps(fjy0,ty);
 696             fjz0             = _mm_add_ps(fjz0,tz);
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             /* Compute parameters for interactions between i and j atoms */
 703             qq10             = _mm_mul_ps(iq1,jq0);
 704
 705             /* COULOMB ELECTROSTATICS */
 706             velec            = _mm_mul_ps(qq10,rinv10);
 707             felec            = _mm_mul_ps(velec,rinvsq10);
 708
 709             fscal            = felec;
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = _mm_mul_ps(fscal,dx10);
 713             ty               = _mm_mul_ps(fscal,dy10);
 714             tz               = _mm_mul_ps(fscal,dz10);
 715
 716             /* Update vectorial force */
 717             fix1             = _mm_add_ps(fix1,tx);
 718             fiy1             = _mm_add_ps(fiy1,ty);
 719             fiz1             = _mm_add_ps(fiz1,tz);
 720
 721             fjx0             = _mm_add_ps(fjx0,tx);
 722             fjy0             = _mm_add_ps(fjy0,ty);
 723             fjz0             = _mm_add_ps(fjz0,tz);
 724
 725             /**************************
 726              * CALCULATE INTERACTIONS *
 727              **************************/
 728
 729             /* Compute parameters for interactions between i and j atoms */
 730             qq20             = _mm_mul_ps(iq2,jq0);
 731
 732             /* COULOMB ELECTROSTATICS */
 733             velec            = _mm_mul_ps(qq20,rinv20);
 734             felec            = _mm_mul_ps(velec,rinvsq20);
 735
 736             fscal            = felec;
 737
 738             /* Calculate temporary vectorial force */
 739             tx               = _mm_mul_ps(fscal,dx20);
 740             ty               = _mm_mul_ps(fscal,dy20);
 741             tz               = _mm_mul_ps(fscal,dz20);
 742
 743             /* Update vectorial force */
 744             fix2             = _mm_add_ps(fix2,tx);
 745             fiy2             = _mm_add_ps(fiy2,ty);
 746             fiz2             = _mm_add_ps(fiz2,tz);
 747
 748             fjx0             = _mm_add_ps(fjx0,tx);
 749             fjy0             = _mm_add_ps(fjy0,ty);
 750             fjz0             = _mm_add_ps(fjz0,tz);
 751
 752             fjptrA             = f+j_coord_offsetA;
 753             fjptrB             = f+j_coord_offsetB;
 754             fjptrC             = f+j_coord_offsetC;
 755             fjptrD             = f+j_coord_offsetD;
 756
 757             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 758
 759             /* Inner loop uses 81 flops */
 760         }
 761
 762         if(jidx<j_index_end)
 763         {
 764
 765             /* Get j neighbor index, and coordinate index */
 766             jnrlistA         = jjnr[jidx];
 767             jnrlistB         = jjnr[jidx+1];
 768             jnrlistC         = jjnr[jidx+2];
 769             jnrlistD         = jjnr[jidx+3];
 770             /* Sign of each element will be negative for non-real atoms.
 771              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 772              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 773              */
 774             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 775             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 776             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 777             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 778             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 779             j_coord_offsetA  = DIM*jnrA;
 780             j_coord_offsetB  = DIM*jnrB;
 781             j_coord_offsetC  = DIM*jnrC;
 782             j_coord_offsetD  = DIM*jnrD;
 783
 784             /* load j atom coordinates */
 785             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 786                                               x+j_coord_offsetC,x+j_coord_offsetD,
 787                                               &jx0,&jy0,&jz0);
 788
 789             /* Calculate displacement vector */
 790             dx00             = _mm_sub_ps(ix0,jx0);
 791             dy00             = _mm_sub_ps(iy0,jy0);
 792             dz00             = _mm_sub_ps(iz0,jz0);
 793             dx10             = _mm_sub_ps(ix1,jx0);
 794             dy10             = _mm_sub_ps(iy1,jy0);
 795             dz10             = _mm_sub_ps(iz1,jz0);
 796             dx20             = _mm_sub_ps(ix2,jx0);
 797             dy20             = _mm_sub_ps(iy2,jy0);
 798             dz20             = _mm_sub_ps(iz2,jz0);
 799
 800             /* Calculate squared distance and things based on it */
 801             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 802             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 803             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 804
 805             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 806             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 807             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 808
 809             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 810             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 811             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 812
 813             /* Load parameters for j particles */
 814             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 815                                                               charge+jnrC+0,charge+jnrD+0);
 816
 817             fjx0             = _mm_setzero_ps();
 818             fjy0             = _mm_setzero_ps();
 819             fjz0             = _mm_setzero_ps();
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             /* Compute parameters for interactions between i and j atoms */
 826             qq00             = _mm_mul_ps(iq0,jq0);
 827
 828             /* COULOMB ELECTROSTATICS */
 829             velec            = _mm_mul_ps(qq00,rinv00);
 830             felec            = _mm_mul_ps(velec,rinvsq00);
 831
 832             fscal            = felec;
 833
 834             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm_mul_ps(fscal,dx00);
 838             ty               = _mm_mul_ps(fscal,dy00);
 839             tz               = _mm_mul_ps(fscal,dz00);
 840
 841             /* Update vectorial force */
 842             fix0             = _mm_add_ps(fix0,tx);
 843             fiy0             = _mm_add_ps(fiy0,ty);
 844             fiz0             = _mm_add_ps(fiz0,tz);
 845
 846             fjx0             = _mm_add_ps(fjx0,tx);
 847             fjy0             = _mm_add_ps(fjy0,ty);
 848             fjz0             = _mm_add_ps(fjz0,tz);
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* Compute parameters for interactions between i and j atoms */
 855             qq10             = _mm_mul_ps(iq1,jq0);
 856
 857             /* COULOMB ELECTROSTATICS */
 858             velec            = _mm_mul_ps(qq10,rinv10);
 859             felec            = _mm_mul_ps(velec,rinvsq10);
 860
 861             fscal            = felec;
 862
 863             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = _mm_mul_ps(fscal,dx10);
 867             ty               = _mm_mul_ps(fscal,dy10);
 868             tz               = _mm_mul_ps(fscal,dz10);
 869
 870             /* Update vectorial force */
 871             fix1             = _mm_add_ps(fix1,tx);
 872             fiy1             = _mm_add_ps(fiy1,ty);
 873             fiz1             = _mm_add_ps(fiz1,tz);
 874
 875             fjx0             = _mm_add_ps(fjx0,tx);
 876             fjy0             = _mm_add_ps(fjy0,ty);
 877             fjz0             = _mm_add_ps(fjz0,tz);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* Compute parameters for interactions between i and j atoms */
 884             qq20             = _mm_mul_ps(iq2,jq0);
 885
 886             /* COULOMB ELECTROSTATICS */
 887             velec            = _mm_mul_ps(qq20,rinv20);
 888             felec            = _mm_mul_ps(velec,rinvsq20);
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = _mm_mul_ps(fscal,dx20);
 896             ty               = _mm_mul_ps(fscal,dy20);
 897             tz               = _mm_mul_ps(fscal,dz20);
 898
 899             /* Update vectorial force */
 900             fix2             = _mm_add_ps(fix2,tx);
 901             fiy2             = _mm_add_ps(fiy2,ty);
 902             fiz2             = _mm_add_ps(fiz2,tz);
 903
 904             fjx0             = _mm_add_ps(fjx0,tx);
 905             fjy0             = _mm_add_ps(fjy0,ty);
 906             fjz0             = _mm_add_ps(fjz0,tz);
 907
 908             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 909             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 910             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 911             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 912
 913             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 914
 915             /* Inner loop uses 81 flops */
 916         }
 917
 918         /* End of innermost loop */
 919
 920         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 921                                               f+i_coord_offset,fshift+i_shift_offset);
 922
 923         /* Increment number of inner iterations */
 924         inneriter                  += j_index_end - j_index_start;
 925
 926         /* Outer loop uses 18 flops */
 927     }
 928
 929     /* Increment number of outer iterations */
 930     outeriter        += nri;
 931
 932     /* Update outer/inner flops */
 933
 934     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);
 935 }