src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRF_VdwLJ_GeomW3P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_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     int              nvdwtype;
  94     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  98     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  99     __m128d          dummy_mask,cutoff_mask;
 100     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 101     __m128d          one     = _mm_set1_pd(1.0);
 102     __m128d          two     = _mm_set1_pd(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_pd(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     krf              = _mm_set1_pd(fr->ic->k_rf);
 117     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 118     crf              = _mm_set1_pd(fr->ic->c_rf);
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 126     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 127     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 154                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159         fix1             = _mm_setzero_pd();
 160         fiy1             = _mm_setzero_pd();
 161         fiz1             = _mm_setzero_pd();
 162         fix2             = _mm_setzero_pd();
 163         fiy2             = _mm_setzero_pd();
 164         fiz2             = _mm_setzero_pd();
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm_setzero_pd();
 168         vvdwsum          = _mm_setzero_pd();
 169
 170         /* Start inner kernel loop */
 171         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 172         {
 173
 174             /* Get j neighbor index, and coordinate index */
 175             jnrA             = jjnr[jidx];
 176             jnrB             = jjnr[jidx+1];
 177             j_coord_offsetA  = DIM*jnrA;
 178             j_coord_offsetB  = DIM*jnrB;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               &jx0,&jy0,&jz0);
 183
 184             /* Calculate displacement vector */
 185             dx00             = _mm_sub_pd(ix0,jx0);
 186             dy00             = _mm_sub_pd(iy0,jy0);
 187             dz00             = _mm_sub_pd(iz0,jz0);
 188             dx10             = _mm_sub_pd(ix1,jx0);
 189             dy10             = _mm_sub_pd(iy1,jy0);
 190             dz10             = _mm_sub_pd(iz1,jz0);
 191             dx20             = _mm_sub_pd(ix2,jx0);
 192             dy20             = _mm_sub_pd(iy2,jy0);
 193             dz20             = _mm_sub_pd(iz2,jz0);
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 197             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 198             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 199
 200             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 201             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 202             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 203
 204             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 205             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 206             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 207
 208             /* Load parameters for j particles */
 209             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 210             vdwjidx0A        = 2*vdwtype[jnrA+0];
 211             vdwjidx0B        = 2*vdwtype[jnrB+0];
 212
 213             fjx0             = _mm_setzero_pd();
 214             fjy0             = _mm_setzero_pd();
 215             fjz0             = _mm_setzero_pd();
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq00             = _mm_mul_pd(iq0,jq0);
 223             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 224                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 225
 226             /* REACTION-FIELD ELECTROSTATICS */
 227             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 228             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 229
 230             /* LENNARD-JONES DISPERSION/REPULSION */
 231
 232             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 233             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 234             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 235             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 236             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 237
 238             /* Update potential sum for this i atom from the interaction with this j atom. */
 239             velecsum         = _mm_add_pd(velecsum,velec);
 240             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 241
 242             fscal            = _mm_add_pd(felec,fvdw);
 243
 244             /* Calculate temporary vectorial force */
 245             tx               = _mm_mul_pd(fscal,dx00);
 246             ty               = _mm_mul_pd(fscal,dy00);
 247             tz               = _mm_mul_pd(fscal,dz00);
 248
 249             /* Update vectorial force */
 250             fix0             = _mm_add_pd(fix0,tx);
 251             fiy0             = _mm_add_pd(fiy0,ty);
 252             fiz0             = _mm_add_pd(fiz0,tz);
 253
 254             fjx0             = _mm_add_pd(fjx0,tx);
 255             fjy0             = _mm_add_pd(fjy0,ty);
 256             fjz0             = _mm_add_pd(fjz0,tz);
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             /* Compute parameters for interactions between i and j atoms */
 263             qq10             = _mm_mul_pd(iq1,jq0);
 264
 265             /* REACTION-FIELD ELECTROSTATICS */
 266             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 267             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 268
 269             /* Update potential sum for this i atom from the interaction with this j atom. */
 270             velecsum         = _mm_add_pd(velecsum,velec);
 271
 272             fscal            = felec;
 273
 274             /* Calculate temporary vectorial force */
 275             tx               = _mm_mul_pd(fscal,dx10);
 276             ty               = _mm_mul_pd(fscal,dy10);
 277             tz               = _mm_mul_pd(fscal,dz10);
 278
 279             /* Update vectorial force */
 280             fix1             = _mm_add_pd(fix1,tx);
 281             fiy1             = _mm_add_pd(fiy1,ty);
 282             fiz1             = _mm_add_pd(fiz1,tz);
 283
 284             fjx0             = _mm_add_pd(fjx0,tx);
 285             fjy0             = _mm_add_pd(fjy0,ty);
 286             fjz0             = _mm_add_pd(fjz0,tz);
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             /* Compute parameters for interactions between i and j atoms */
 293             qq20             = _mm_mul_pd(iq2,jq0);
 294
 295             /* REACTION-FIELD ELECTROSTATICS */
 296             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 297             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 298
 299             /* Update potential sum for this i atom from the interaction with this j atom. */
 300             velecsum         = _mm_add_pd(velecsum,velec);
 301
 302             fscal            = felec;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = _mm_mul_pd(fscal,dx20);
 306             ty               = _mm_mul_pd(fscal,dy20);
 307             tz               = _mm_mul_pd(fscal,dz20);
 308
 309             /* Update vectorial force */
 310             fix2             = _mm_add_pd(fix2,tx);
 311             fiy2             = _mm_add_pd(fiy2,ty);
 312             fiz2             = _mm_add_pd(fiz2,tz);
 313
 314             fjx0             = _mm_add_pd(fjx0,tx);
 315             fjy0             = _mm_add_pd(fjy0,ty);
 316             fjz0             = _mm_add_pd(fjz0,tz);
 317
 318             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 319
 320             /* Inner loop uses 111 flops */
 321         }
 322
 323         if(jidx<j_index_end)
 324         {
 325
 326             jnrA             = jjnr[jidx];
 327             j_coord_offsetA  = DIM*jnrA;
 328
 329             /* load j atom coordinates */
 330             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 331                                               &jx0,&jy0,&jz0);
 332
 333             /* Calculate displacement vector */
 334             dx00             = _mm_sub_pd(ix0,jx0);
 335             dy00             = _mm_sub_pd(iy0,jy0);
 336             dz00             = _mm_sub_pd(iz0,jz0);
 337             dx10             = _mm_sub_pd(ix1,jx0);
 338             dy10             = _mm_sub_pd(iy1,jy0);
 339             dz10             = _mm_sub_pd(iz1,jz0);
 340             dx20             = _mm_sub_pd(ix2,jx0);
 341             dy20             = _mm_sub_pd(iy2,jy0);
 342             dz20             = _mm_sub_pd(iz2,jz0);
 343
 344             /* Calculate squared distance and things based on it */
 345             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 346             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 347             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 348
 349             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 350             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 351             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 352
 353             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 354             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 355             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 356
 357             /* Load parameters for j particles */
 358             jq0              = _mm_load_sd(charge+jnrA+0);
 359             vdwjidx0A        = 2*vdwtype[jnrA+0];
 360
 361             fjx0             = _mm_setzero_pd();
 362             fjy0             = _mm_setzero_pd();
 363             fjz0             = _mm_setzero_pd();
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* Compute parameters for interactions between i and j atoms */
 370             qq00             = _mm_mul_pd(iq0,jq0);
 371             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 375             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 376
 377             /* LENNARD-JONES DISPERSION/REPULSION */
 378
 379             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 380             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 381             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 382             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 383             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 387             velecsum         = _mm_add_pd(velecsum,velec);
 388             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 389             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 390
 391             fscal            = _mm_add_pd(felec,fvdw);
 392
 393             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm_mul_pd(fscal,dx00);
 397             ty               = _mm_mul_pd(fscal,dy00);
 398             tz               = _mm_mul_pd(fscal,dz00);
 399
 400             /* Update vectorial force */
 401             fix0             = _mm_add_pd(fix0,tx);
 402             fiy0             = _mm_add_pd(fiy0,ty);
 403             fiz0             = _mm_add_pd(fiz0,tz);
 404
 405             fjx0             = _mm_add_pd(fjx0,tx);
 406             fjy0             = _mm_add_pd(fjy0,ty);
 407             fjz0             = _mm_add_pd(fjz0,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             /* Compute parameters for interactions between i and j atoms */
 414             qq10             = _mm_mul_pd(iq1,jq0);
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 418             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 422             velecsum         = _mm_add_pd(velecsum,velec);
 423
 424             fscal            = felec;
 425
 426             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_pd(fscal,dx10);
 430             ty               = _mm_mul_pd(fscal,dy10);
 431             tz               = _mm_mul_pd(fscal,dz10);
 432
 433             /* Update vectorial force */
 434             fix1             = _mm_add_pd(fix1,tx);
 435             fiy1             = _mm_add_pd(fiy1,ty);
 436             fiz1             = _mm_add_pd(fiz1,tz);
 437
 438             fjx0             = _mm_add_pd(fjx0,tx);
 439             fjy0             = _mm_add_pd(fjy0,ty);
 440             fjz0             = _mm_add_pd(fjz0,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq20             = _mm_mul_pd(iq2,jq0);
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 451             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 455             velecsum         = _mm_add_pd(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm_mul_pd(fscal,dx20);
 463             ty               = _mm_mul_pd(fscal,dy20);
 464             tz               = _mm_mul_pd(fscal,dz20);
 465
 466             /* Update vectorial force */
 467             fix2             = _mm_add_pd(fix2,tx);
 468             fiy2             = _mm_add_pd(fiy2,ty);
 469             fiz2             = _mm_add_pd(fiz2,tz);
 470
 471             fjx0             = _mm_add_pd(fjx0,tx);
 472             fjy0             = _mm_add_pd(fjy0,ty);
 473             fjz0             = _mm_add_pd(fjz0,tz);
 474
 475             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 476
 477             /* Inner loop uses 111 flops */
 478         }
 479
 480         /* End of innermost loop */
 481
 482         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 483                                               f+i_coord_offset,fshift+i_shift_offset);
 484
 485         ggid                        = gid[iidx];
 486         /* Update potential energies */
 487         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 488         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 489
 490         /* Increment number of inner iterations */
 491         inneriter                  += j_index_end - j_index_start;
 492
 493         /* Outer loop uses 20 flops */
 494     }
 495
 496     /* Increment number of outer iterations */
 497     outeriter        += nri;
 498
 499     /* Update outer/inner flops */
 500
 501     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*111);
 502 }
 503 /*
 504  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_double
 505  * Electrostatics interaction: ReactionField
 506  * VdW interaction:            LennardJones
 507  * Geometry:                   Water3-Particle
 508  * Calculate force/pot:        Force
 509  */
 510 void
 511 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_double
 512                     (t_nblist                    * gmx_restrict       nlist,
 513                      rvec                        * gmx_restrict          xx,
 514                      rvec                        * gmx_restrict          ff,
 515                      t_forcerec                  * gmx_restrict          fr,
 516                      t_mdatoms                   * gmx_restrict     mdatoms,
 517                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 518                      t_nrnb                      * gmx_restrict        nrnb)
 519 {
 520     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 521      * just 0 for non-waters.
 522      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 523      * jnr indices corresponding to data put in the four positions in the SIMD register.
 524      */
 525     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 526     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 527     int              jnrA,jnrB;
 528     int              j_coord_offsetA,j_coord_offsetB;
 529     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 530     real             rcutoff_scalar;
 531     real             *shiftvec,*fshift,*x,*f;
 532     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 533     int              vdwioffset0;
 534     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 535     int              vdwioffset1;
 536     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 537     int              vdwioffset2;
 538     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 539     int              vdwjidx0A,vdwjidx0B;
 540     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 541     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 542     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 543     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 544     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 545     real             *charge;
 546     int              nvdwtype;
 547     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 548     int              *vdwtype;
 549     real             *vdwparam;
 550     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 551     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 552     __m128d          dummy_mask,cutoff_mask;
 553     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 554     __m128d          one     = _mm_set1_pd(1.0);
 555     __m128d          two     = _mm_set1_pd(2.0);
 556     x                = xx[0];
 557     f                = ff[0];
 558
 559     nri              = nlist->nri;
 560     iinr             = nlist->iinr;
 561     jindex           = nlist->jindex;
 562     jjnr             = nlist->jjnr;
 563     shiftidx         = nlist->shift;
 564     gid              = nlist->gid;
 565     shiftvec         = fr->shift_vec[0];
 566     fshift           = fr->fshift[0];
 567     facel            = _mm_set1_pd(fr->epsfac);
 568     charge           = mdatoms->chargeA;
 569     krf              = _mm_set1_pd(fr->ic->k_rf);
 570     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 571     crf              = _mm_set1_pd(fr->ic->c_rf);
 572     nvdwtype         = fr->ntype;
 573     vdwparam         = fr->nbfp;
 574     vdwtype          = mdatoms->typeA;
 575
 576     /* Setup water-specific parameters */
 577     inr              = nlist->iinr[0];
 578     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 579     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 580     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 581     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 582
 583     /* Avoid stupid compiler warnings */
 584     jnrA = jnrB = 0;
 585     j_coord_offsetA = 0;
 586     j_coord_offsetB = 0;
 587
 588     outeriter        = 0;
 589     inneriter        = 0;
 590
 591     /* Start outer loop over neighborlists */
 592     for(iidx=0; iidx<nri; iidx++)
 593     {
 594         /* Load shift vector for this list */
 595         i_shift_offset   = DIM*shiftidx[iidx];
 596
 597         /* Load limits for loop over neighbors */
 598         j_index_start    = jindex[iidx];
 599         j_index_end      = jindex[iidx+1];
 600
 601         /* Get outer coordinate index */
 602         inr              = iinr[iidx];
 603         i_coord_offset   = DIM*inr;
 604
 605         /* Load i particle coords and add shift vector */
 606         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 607                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 608
 609         fix0             = _mm_setzero_pd();
 610         fiy0             = _mm_setzero_pd();
 611         fiz0             = _mm_setzero_pd();
 612         fix1             = _mm_setzero_pd();
 613         fiy1             = _mm_setzero_pd();
 614         fiz1             = _mm_setzero_pd();
 615         fix2             = _mm_setzero_pd();
 616         fiy2             = _mm_setzero_pd();
 617         fiz2             = _mm_setzero_pd();
 618
 619         /* Start inner kernel loop */
 620         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 621         {
 622
 623             /* Get j neighbor index, and coordinate index */
 624             jnrA             = jjnr[jidx];
 625             jnrB             = jjnr[jidx+1];
 626             j_coord_offsetA  = DIM*jnrA;
 627             j_coord_offsetB  = DIM*jnrB;
 628
 629             /* load j atom coordinates */
 630             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 631                                               &jx0,&jy0,&jz0);
 632
 633             /* Calculate displacement vector */
 634             dx00             = _mm_sub_pd(ix0,jx0);
 635             dy00             = _mm_sub_pd(iy0,jy0);
 636             dz00             = _mm_sub_pd(iz0,jz0);
 637             dx10             = _mm_sub_pd(ix1,jx0);
 638             dy10             = _mm_sub_pd(iy1,jy0);
 639             dz10             = _mm_sub_pd(iz1,jz0);
 640             dx20             = _mm_sub_pd(ix2,jx0);
 641             dy20             = _mm_sub_pd(iy2,jy0);
 642             dz20             = _mm_sub_pd(iz2,jz0);
 643
 644             /* Calculate squared distance and things based on it */
 645             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 646             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 647             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 648
 649             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 650             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 651             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 652
 653             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 654             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 655             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 656
 657             /* Load parameters for j particles */
 658             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 659             vdwjidx0A        = 2*vdwtype[jnrA+0];
 660             vdwjidx0B        = 2*vdwtype[jnrB+0];
 661
 662             fjx0             = _mm_setzero_pd();
 663             fjy0             = _mm_setzero_pd();
 664             fjz0             = _mm_setzero_pd();
 665
 666             /**************************
 667              * CALCULATE INTERACTIONS *
 668              **************************/
 669
 670             /* Compute parameters for interactions between i and j atoms */
 671             qq00             = _mm_mul_pd(iq0,jq0);
 672             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 673                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 674
 675             /* REACTION-FIELD ELECTROSTATICS */
 676             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 677
 678             /* LENNARD-JONES DISPERSION/REPULSION */
 679
 680             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 681             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 682
 683             fscal            = _mm_add_pd(felec,fvdw);
 684
 685             /* Calculate temporary vectorial force */
 686             tx               = _mm_mul_pd(fscal,dx00);
 687             ty               = _mm_mul_pd(fscal,dy00);
 688             tz               = _mm_mul_pd(fscal,dz00);
 689
 690             /* Update vectorial force */
 691             fix0             = _mm_add_pd(fix0,tx);
 692             fiy0             = _mm_add_pd(fiy0,ty);
 693             fiz0             = _mm_add_pd(fiz0,tz);
 694
 695             fjx0             = _mm_add_pd(fjx0,tx);
 696             fjy0             = _mm_add_pd(fjy0,ty);
 697             fjz0             = _mm_add_pd(fjz0,tz);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* Compute parameters for interactions between i and j atoms */
 704             qq10             = _mm_mul_pd(iq1,jq0);
 705
 706             /* REACTION-FIELD ELECTROSTATICS */
 707             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 708
 709             fscal            = felec;
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = _mm_mul_pd(fscal,dx10);
 713             ty               = _mm_mul_pd(fscal,dy10);
 714             tz               = _mm_mul_pd(fscal,dz10);
 715
 716             /* Update vectorial force */
 717             fix1             = _mm_add_pd(fix1,tx);
 718             fiy1             = _mm_add_pd(fiy1,ty);
 719             fiz1             = _mm_add_pd(fiz1,tz);
 720
 721             fjx0             = _mm_add_pd(fjx0,tx);
 722             fjy0             = _mm_add_pd(fjy0,ty);
 723             fjz0             = _mm_add_pd(fjz0,tz);
 724
 725             /**************************
 726              * CALCULATE INTERACTIONS *
 727              **************************/
 728
 729             /* Compute parameters for interactions between i and j atoms */
 730             qq20             = _mm_mul_pd(iq2,jq0);
 731
 732             /* REACTION-FIELD ELECTROSTATICS */
 733             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 734
 735             fscal            = felec;
 736
 737             /* Calculate temporary vectorial force */
 738             tx               = _mm_mul_pd(fscal,dx20);
 739             ty               = _mm_mul_pd(fscal,dy20);
 740             tz               = _mm_mul_pd(fscal,dz20);
 741
 742             /* Update vectorial force */
 743             fix2             = _mm_add_pd(fix2,tx);
 744             fiy2             = _mm_add_pd(fiy2,ty);
 745             fiz2             = _mm_add_pd(fiz2,tz);
 746
 747             fjx0             = _mm_add_pd(fjx0,tx);
 748             fjy0             = _mm_add_pd(fjy0,ty);
 749             fjz0             = _mm_add_pd(fjz0,tz);
 750
 751             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 752
 753             /* Inner loop uses 91 flops */
 754         }
 755
 756         if(jidx<j_index_end)
 757         {
 758
 759             jnrA             = jjnr[jidx];
 760             j_coord_offsetA  = DIM*jnrA;
 761
 762             /* load j atom coordinates */
 763             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 764                                               &jx0,&jy0,&jz0);
 765
 766             /* Calculate displacement vector */
 767             dx00             = _mm_sub_pd(ix0,jx0);
 768             dy00             = _mm_sub_pd(iy0,jy0);
 769             dz00             = _mm_sub_pd(iz0,jz0);
 770             dx10             = _mm_sub_pd(ix1,jx0);
 771             dy10             = _mm_sub_pd(iy1,jy0);
 772             dz10             = _mm_sub_pd(iz1,jz0);
 773             dx20             = _mm_sub_pd(ix2,jx0);
 774             dy20             = _mm_sub_pd(iy2,jy0);
 775             dz20             = _mm_sub_pd(iz2,jz0);
 776
 777             /* Calculate squared distance and things based on it */
 778             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 779             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 780             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 781
 782             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 783             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 784             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 785
 786             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 787             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 788             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 789
 790             /* Load parameters for j particles */
 791             jq0              = _mm_load_sd(charge+jnrA+0);
 792             vdwjidx0A        = 2*vdwtype[jnrA+0];
 793
 794             fjx0             = _mm_setzero_pd();
 795             fjy0             = _mm_setzero_pd();
 796             fjz0             = _mm_setzero_pd();
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             /* Compute parameters for interactions between i and j atoms */
 803             qq00             = _mm_mul_pd(iq0,jq0);
 804             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 805
 806             /* REACTION-FIELD ELECTROSTATICS */
 807             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 808
 809             /* LENNARD-JONES DISPERSION/REPULSION */
 810
 811             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 812             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 813
 814             fscal            = _mm_add_pd(felec,fvdw);
 815
 816             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 817
 818             /* Calculate temporary vectorial force */
 819             tx               = _mm_mul_pd(fscal,dx00);
 820             ty               = _mm_mul_pd(fscal,dy00);
 821             tz               = _mm_mul_pd(fscal,dz00);
 822
 823             /* Update vectorial force */
 824             fix0             = _mm_add_pd(fix0,tx);
 825             fiy0             = _mm_add_pd(fiy0,ty);
 826             fiz0             = _mm_add_pd(fiz0,tz);
 827
 828             fjx0             = _mm_add_pd(fjx0,tx);
 829             fjy0             = _mm_add_pd(fjy0,ty);
 830             fjz0             = _mm_add_pd(fjz0,tz);
 831
 832             /**************************
 833              * CALCULATE INTERACTIONS *
 834              **************************/
 835
 836             /* Compute parameters for interactions between i and j atoms */
 837             qq10             = _mm_mul_pd(iq1,jq0);
 838
 839             /* REACTION-FIELD ELECTROSTATICS */
 840             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 841
 842             fscal            = felec;
 843
 844             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 845
 846             /* Calculate temporary vectorial force */
 847             tx               = _mm_mul_pd(fscal,dx10);
 848             ty               = _mm_mul_pd(fscal,dy10);
 849             tz               = _mm_mul_pd(fscal,dz10);
 850
 851             /* Update vectorial force */
 852             fix1             = _mm_add_pd(fix1,tx);
 853             fiy1             = _mm_add_pd(fiy1,ty);
 854             fiz1             = _mm_add_pd(fiz1,tz);
 855
 856             fjx0             = _mm_add_pd(fjx0,tx);
 857             fjy0             = _mm_add_pd(fjy0,ty);
 858             fjz0             = _mm_add_pd(fjz0,tz);
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* Compute parameters for interactions between i and j atoms */
 865             qq20             = _mm_mul_pd(iq2,jq0);
 866
 867             /* REACTION-FIELD ELECTROSTATICS */
 868             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 869
 870             fscal            = felec;
 871
 872             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 873
 874             /* Calculate temporary vectorial force */
 875             tx               = _mm_mul_pd(fscal,dx20);
 876             ty               = _mm_mul_pd(fscal,dy20);
 877             tz               = _mm_mul_pd(fscal,dz20);
 878
 879             /* Update vectorial force */
 880             fix2             = _mm_add_pd(fix2,tx);
 881             fiy2             = _mm_add_pd(fiy2,ty);
 882             fiz2             = _mm_add_pd(fiz2,tz);
 883
 884             fjx0             = _mm_add_pd(fjx0,tx);
 885             fjy0             = _mm_add_pd(fjy0,ty);
 886             fjz0             = _mm_add_pd(fjz0,tz);
 887
 888             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 889
 890             /* Inner loop uses 91 flops */
 891         }
 892
 893         /* End of innermost loop */
 894
 895         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 896                                               f+i_coord_offset,fshift+i_shift_offset);
 897
 898         /* Increment number of inner iterations */
 899         inneriter                  += j_index_end - j_index_start;
 900
 901         /* Outer loop uses 18 flops */
 902     }
 903
 904     /* Increment number of outer iterations */
 905     outeriter        += nri;
 906
 907     /* Update outer/inner flops */
 908
 909     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*91);
 910 }