src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 103     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 104     __m128d          dummy_mask,cutoff_mask;
 105     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 106     __m128d          one     = _mm_set1_pd(1.0);
 107     __m128d          two     = _mm_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     krf              = _mm_set1_pd(fr->ic->k_rf);
 122     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 123     crf              = _mm_set1_pd(fr->ic->c_rf);
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 136     rcutoff_scalar   = fr->rcoulomb;
 137     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 138     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 139
 140     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 141     rvdw             = _mm_set1_pd(fr->rvdw);
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _mm_setzero_pd();
 170         fiy0             = _mm_setzero_pd();
 171         fiz0             = _mm_setzero_pd();
 172         fix1             = _mm_setzero_pd();
 173         fiy1             = _mm_setzero_pd();
 174         fiz1             = _mm_setzero_pd();
 175         fix2             = _mm_setzero_pd();
 176         fiy2             = _mm_setzero_pd();
 177         fiz2             = _mm_setzero_pd();
 178         fix3             = _mm_setzero_pd();
 179         fiy3             = _mm_setzero_pd();
 180         fiz3             = _mm_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_pd();
 184         vvdwsum          = _mm_setzero_pd();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm_sub_pd(ix0,jx0);
 202             dy00             = _mm_sub_pd(iy0,jy0);
 203             dz00             = _mm_sub_pd(iz0,jz0);
 204             dx10             = _mm_sub_pd(ix1,jx0);
 205             dy10             = _mm_sub_pd(iy1,jy0);
 206             dz10             = _mm_sub_pd(iz1,jz0);
 207             dx20             = _mm_sub_pd(ix2,jx0);
 208             dy20             = _mm_sub_pd(iy2,jy0);
 209             dz20             = _mm_sub_pd(iz2,jz0);
 210             dx30             = _mm_sub_pd(ix3,jx0);
 211             dy30             = _mm_sub_pd(iy3,jy0);
 212             dz30             = _mm_sub_pd(iz3,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 216             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 217             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 218             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 219
 220             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 221             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 222             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 223
 224             rinvsq00         = gmx_mm_inv_pd(rsq00);
 225             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 226             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 227             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 228
 229             /* Load parameters for j particles */
 230             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 231             vdwjidx0A        = 2*vdwtype[jnrA+0];
 232             vdwjidx0B        = 2*vdwtype[jnrB+0];
 233
 234             fjx0             = _mm_setzero_pd();
 235             fjy0             = _mm_setzero_pd();
 236             fjz0             = _mm_setzero_pd();
 237
 238             /**************************
 239              * CALCULATE INTERACTIONS *
 240              **************************/
 241
 242             if (gmx_mm_any_lt(rsq00,rcutoff2))
 243             {
 244
 245             /* Compute parameters for interactions between i and j atoms */
 246             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 247                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 248
 249             /* LENNARD-JONES DISPERSION/REPULSION */
 250
 251             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 252             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 253             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 254             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 255                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 256             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 257
 258             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 262             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 263
 264             fscal            = fvdw;
 265
 266             fscal            = _mm_and_pd(fscal,cutoff_mask);
 267
 268             /* Calculate temporary vectorial force */
 269             tx               = _mm_mul_pd(fscal,dx00);
 270             ty               = _mm_mul_pd(fscal,dy00);
 271             tz               = _mm_mul_pd(fscal,dz00);
 272
 273             /* Update vectorial force */
 274             fix0             = _mm_add_pd(fix0,tx);
 275             fiy0             = _mm_add_pd(fiy0,ty);
 276             fiz0             = _mm_add_pd(fiz0,tz);
 277
 278             fjx0             = _mm_add_pd(fjx0,tx);
 279             fjy0             = _mm_add_pd(fjy0,ty);
 280             fjz0             = _mm_add_pd(fjz0,tz);
 281
 282             }
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             if (gmx_mm_any_lt(rsq10,rcutoff2))
 289             {
 290
 291             /* Compute parameters for interactions between i and j atoms */
 292             qq10             = _mm_mul_pd(iq1,jq0);
 293
 294             /* REACTION-FIELD ELECTROSTATICS */
 295             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 296             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 297
 298             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 299
 300             /* Update potential sum for this i atom from the interaction with this j atom. */
 301             velec            = _mm_and_pd(velec,cutoff_mask);
 302             velecsum         = _mm_add_pd(velecsum,velec);
 303
 304             fscal            = felec;
 305
 306             fscal            = _mm_and_pd(fscal,cutoff_mask);
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_pd(fscal,dx10);
 310             ty               = _mm_mul_pd(fscal,dy10);
 311             tz               = _mm_mul_pd(fscal,dz10);
 312
 313             /* Update vectorial force */
 314             fix1             = _mm_add_pd(fix1,tx);
 315             fiy1             = _mm_add_pd(fiy1,ty);
 316             fiz1             = _mm_add_pd(fiz1,tz);
 317
 318             fjx0             = _mm_add_pd(fjx0,tx);
 319             fjy0             = _mm_add_pd(fjy0,ty);
 320             fjz0             = _mm_add_pd(fjz0,tz);
 321
 322             }
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             if (gmx_mm_any_lt(rsq20,rcutoff2))
 329             {
 330
 331             /* Compute parameters for interactions between i and j atoms */
 332             qq20             = _mm_mul_pd(iq2,jq0);
 333
 334             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 336             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 337
 338             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velec            = _mm_and_pd(velec,cutoff_mask);
 342             velecsum         = _mm_add_pd(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             fscal            = _mm_and_pd(fscal,cutoff_mask);
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm_mul_pd(fscal,dx20);
 350             ty               = _mm_mul_pd(fscal,dy20);
 351             tz               = _mm_mul_pd(fscal,dz20);
 352
 353             /* Update vectorial force */
 354             fix2             = _mm_add_pd(fix2,tx);
 355             fiy2             = _mm_add_pd(fiy2,ty);
 356             fiz2             = _mm_add_pd(fiz2,tz);
 357
 358             fjx0             = _mm_add_pd(fjx0,tx);
 359             fjy0             = _mm_add_pd(fjy0,ty);
 360             fjz0             = _mm_add_pd(fjz0,tz);
 361
 362             }
 363
 364             /**************************
 365              * CALCULATE INTERACTIONS *
 366              **************************/
 367
 368             if (gmx_mm_any_lt(rsq30,rcutoff2))
 369             {
 370
 371             /* Compute parameters for interactions between i and j atoms */
 372             qq30             = _mm_mul_pd(iq3,jq0);
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 376             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 377
 378             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velec            = _mm_and_pd(velec,cutoff_mask);
 382             velecsum         = _mm_add_pd(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             fscal            = _mm_and_pd(fscal,cutoff_mask);
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = _mm_mul_pd(fscal,dx30);
 390             ty               = _mm_mul_pd(fscal,dy30);
 391             tz               = _mm_mul_pd(fscal,dz30);
 392
 393             /* Update vectorial force */
 394             fix3             = _mm_add_pd(fix3,tx);
 395             fiy3             = _mm_add_pd(fiy3,ty);
 396             fiz3             = _mm_add_pd(fiz3,tz);
 397
 398             fjx0             = _mm_add_pd(fjx0,tx);
 399             fjy0             = _mm_add_pd(fjy0,ty);
 400             fjz0             = _mm_add_pd(fjz0,tz);
 401
 402             }
 403
 404             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 405
 406             /* Inner loop uses 152 flops */
 407         }
 408
 409         if(jidx<j_index_end)
 410         {
 411
 412             jnrA             = jjnr[jidx];
 413             j_coord_offsetA  = DIM*jnrA;
 414
 415             /* load j atom coordinates */
 416             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 417                                               &jx0,&jy0,&jz0);
 418
 419             /* Calculate displacement vector */
 420             dx00             = _mm_sub_pd(ix0,jx0);
 421             dy00             = _mm_sub_pd(iy0,jy0);
 422             dz00             = _mm_sub_pd(iz0,jz0);
 423             dx10             = _mm_sub_pd(ix1,jx0);
 424             dy10             = _mm_sub_pd(iy1,jy0);
 425             dz10             = _mm_sub_pd(iz1,jz0);
 426             dx20             = _mm_sub_pd(ix2,jx0);
 427             dy20             = _mm_sub_pd(iy2,jy0);
 428             dz20             = _mm_sub_pd(iz2,jz0);
 429             dx30             = _mm_sub_pd(ix3,jx0);
 430             dy30             = _mm_sub_pd(iy3,jy0);
 431             dz30             = _mm_sub_pd(iz3,jz0);
 432
 433             /* Calculate squared distance and things based on it */
 434             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 435             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 436             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 437             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 438
 439             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 440             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 441             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 442
 443             rinvsq00         = gmx_mm_inv_pd(rsq00);
 444             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 445             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 446             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 447
 448             /* Load parameters for j particles */
 449             jq0              = _mm_load_sd(charge+jnrA+0);
 450             vdwjidx0A        = 2*vdwtype[jnrA+0];
 451
 452             fjx0             = _mm_setzero_pd();
 453             fjy0             = _mm_setzero_pd();
 454             fjz0             = _mm_setzero_pd();
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             if (gmx_mm_any_lt(rsq00,rcutoff2))
 461             {
 462
 463             /* Compute parameters for interactions between i and j atoms */
 464             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 465
 466             /* LENNARD-JONES DISPERSION/REPULSION */
 467
 468             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 469             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 470             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 471             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 472                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 473             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 474
 475             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 479             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 480             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 481
 482             fscal            = fvdw;
 483
 484             fscal            = _mm_and_pd(fscal,cutoff_mask);
 485
 486             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_pd(fscal,dx00);
 490             ty               = _mm_mul_pd(fscal,dy00);
 491             tz               = _mm_mul_pd(fscal,dz00);
 492
 493             /* Update vectorial force */
 494             fix0             = _mm_add_pd(fix0,tx);
 495             fiy0             = _mm_add_pd(fiy0,ty);
 496             fiz0             = _mm_add_pd(fiz0,tz);
 497
 498             fjx0             = _mm_add_pd(fjx0,tx);
 499             fjy0             = _mm_add_pd(fjy0,ty);
 500             fjz0             = _mm_add_pd(fjz0,tz);
 501
 502             }
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             if (gmx_mm_any_lt(rsq10,rcutoff2))
 509             {
 510
 511             /* Compute parameters for interactions between i and j atoms */
 512             qq10             = _mm_mul_pd(iq1,jq0);
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 516             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 517
 518             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velec            = _mm_and_pd(velec,cutoff_mask);
 522             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 523             velecsum         = _mm_add_pd(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             fscal            = _mm_and_pd(fscal,cutoff_mask);
 528
 529             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = _mm_mul_pd(fscal,dx10);
 533             ty               = _mm_mul_pd(fscal,dy10);
 534             tz               = _mm_mul_pd(fscal,dz10);
 535
 536             /* Update vectorial force */
 537             fix1             = _mm_add_pd(fix1,tx);
 538             fiy1             = _mm_add_pd(fiy1,ty);
 539             fiz1             = _mm_add_pd(fiz1,tz);
 540
 541             fjx0             = _mm_add_pd(fjx0,tx);
 542             fjy0             = _mm_add_pd(fjy0,ty);
 543             fjz0             = _mm_add_pd(fjz0,tz);
 544
 545             }
 546
 547             /**************************
 548              * CALCULATE INTERACTIONS *
 549              **************************/
 550
 551             if (gmx_mm_any_lt(rsq20,rcutoff2))
 552             {
 553
 554             /* Compute parameters for interactions between i and j atoms */
 555             qq20             = _mm_mul_pd(iq2,jq0);
 556
 557             /* REACTION-FIELD ELECTROSTATICS */
 558             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 559             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 560
 561             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velec            = _mm_and_pd(velec,cutoff_mask);
 565             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 566             velecsum         = _mm_add_pd(velecsum,velec);
 567
 568             fscal            = felec;
 569
 570             fscal            = _mm_and_pd(fscal,cutoff_mask);
 571
 572             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = _mm_mul_pd(fscal,dx20);
 576             ty               = _mm_mul_pd(fscal,dy20);
 577             tz               = _mm_mul_pd(fscal,dz20);
 578
 579             /* Update vectorial force */
 580             fix2             = _mm_add_pd(fix2,tx);
 581             fiy2             = _mm_add_pd(fiy2,ty);
 582             fiz2             = _mm_add_pd(fiz2,tz);
 583
 584             fjx0             = _mm_add_pd(fjx0,tx);
 585             fjy0             = _mm_add_pd(fjy0,ty);
 586             fjz0             = _mm_add_pd(fjz0,tz);
 587
 588             }
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             if (gmx_mm_any_lt(rsq30,rcutoff2))
 595             {
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq30             = _mm_mul_pd(iq3,jq0);
 599
 600             /* REACTION-FIELD ELECTROSTATICS */
 601             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
 602             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 603
 604             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velec            = _mm_and_pd(velec,cutoff_mask);
 608             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 609             velecsum         = _mm_add_pd(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_and_pd(fscal,cutoff_mask);
 614
 615             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = _mm_mul_pd(fscal,dx30);
 619             ty               = _mm_mul_pd(fscal,dy30);
 620             tz               = _mm_mul_pd(fscal,dz30);
 621
 622             /* Update vectorial force */
 623             fix3             = _mm_add_pd(fix3,tx);
 624             fiy3             = _mm_add_pd(fiy3,ty);
 625             fiz3             = _mm_add_pd(fiz3,tz);
 626
 627             fjx0             = _mm_add_pd(fjx0,tx);
 628             fjy0             = _mm_add_pd(fjy0,ty);
 629             fjz0             = _mm_add_pd(fjz0,tz);
 630
 631             }
 632
 633             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 634
 635             /* Inner loop uses 152 flops */
 636         }
 637
 638         /* End of innermost loop */
 639
 640         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 641                                               f+i_coord_offset,fshift+i_shift_offset);
 642
 643         ggid                        = gid[iidx];
 644         /* Update potential energies */
 645         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 646         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 647
 648         /* Increment number of inner iterations */
 649         inneriter                  += j_index_end - j_index_start;
 650
 651         /* Outer loop uses 26 flops */
 652     }
 653
 654     /* Increment number of outer iterations */
 655     outeriter        += nri;
 656
 657     /* Update outer/inner flops */
 658
 659     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*152);
 660 }
 661 /*
 662  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
 663  * Electrostatics interaction: ReactionField
 664  * VdW interaction:            LennardJones
 665  * Geometry:                   Water4-Particle
 666  * Calculate force/pot:        Force
 667  */
 668 void
 669 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_double
 670                     (t_nblist                    * gmx_restrict       nlist,
 671                      rvec                        * gmx_restrict          xx,
 672                      rvec                        * gmx_restrict          ff,
 673                      t_forcerec                  * gmx_restrict          fr,
 674                      t_mdatoms                   * gmx_restrict     mdatoms,
 675                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 676                      t_nrnb                      * gmx_restrict        nrnb)
 677 {
 678     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 679      * just 0 for non-waters.
 680      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 681      * jnr indices corresponding to data put in the four positions in the SIMD register.
 682      */
 683     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 684     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 685     int              jnrA,jnrB;
 686     int              j_coord_offsetA,j_coord_offsetB;
 687     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 688     real             rcutoff_scalar;
 689     real             *shiftvec,*fshift,*x,*f;
 690     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 691     int              vdwioffset0;
 692     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 693     int              vdwioffset1;
 694     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 695     int              vdwioffset2;
 696     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 697     int              vdwioffset3;
 698     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 699     int              vdwjidx0A,vdwjidx0B;
 700     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 701     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 702     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 703     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 704     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 705     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 706     real             *charge;
 707     int              nvdwtype;
 708     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 709     int              *vdwtype;
 710     real             *vdwparam;
 711     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 712     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 713     __m128d          dummy_mask,cutoff_mask;
 714     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 715     __m128d          one     = _mm_set1_pd(1.0);
 716     __m128d          two     = _mm_set1_pd(2.0);
 717     x                = xx[0];
 718     f                = ff[0];
 719
 720     nri              = nlist->nri;
 721     iinr             = nlist->iinr;
 722     jindex           = nlist->jindex;
 723     jjnr             = nlist->jjnr;
 724     shiftidx         = nlist->shift;
 725     gid              = nlist->gid;
 726     shiftvec         = fr->shift_vec[0];
 727     fshift           = fr->fshift[0];
 728     facel            = _mm_set1_pd(fr->epsfac);
 729     charge           = mdatoms->chargeA;
 730     krf              = _mm_set1_pd(fr->ic->k_rf);
 731     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 732     crf              = _mm_set1_pd(fr->ic->c_rf);
 733     nvdwtype         = fr->ntype;
 734     vdwparam         = fr->nbfp;
 735     vdwtype          = mdatoms->typeA;
 736
 737     /* Setup water-specific parameters */
 738     inr              = nlist->iinr[0];
 739     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 740     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 741     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 742     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 743
 744     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 745     rcutoff_scalar   = fr->rcoulomb;
 746     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 747     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 748
 749     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 750     rvdw             = _mm_set1_pd(fr->rvdw);
 751
 752     /* Avoid stupid compiler warnings */
 753     jnrA = jnrB = 0;
 754     j_coord_offsetA = 0;
 755     j_coord_offsetB = 0;
 756
 757     outeriter        = 0;
 758     inneriter        = 0;
 759
 760     /* Start outer loop over neighborlists */
 761     for(iidx=0; iidx<nri; iidx++)
 762     {
 763         /* Load shift vector for this list */
 764         i_shift_offset   = DIM*shiftidx[iidx];
 765
 766         /* Load limits for loop over neighbors */
 767         j_index_start    = jindex[iidx];
 768         j_index_end      = jindex[iidx+1];
 769
 770         /* Get outer coordinate index */
 771         inr              = iinr[iidx];
 772         i_coord_offset   = DIM*inr;
 773
 774         /* Load i particle coords and add shift vector */
 775         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 776                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 777
 778         fix0             = _mm_setzero_pd();
 779         fiy0             = _mm_setzero_pd();
 780         fiz0             = _mm_setzero_pd();
 781         fix1             = _mm_setzero_pd();
 782         fiy1             = _mm_setzero_pd();
 783         fiz1             = _mm_setzero_pd();
 784         fix2             = _mm_setzero_pd();
 785         fiy2             = _mm_setzero_pd();
 786         fiz2             = _mm_setzero_pd();
 787         fix3             = _mm_setzero_pd();
 788         fiy3             = _mm_setzero_pd();
 789         fiz3             = _mm_setzero_pd();
 790
 791         /* Start inner kernel loop */
 792         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 793         {
 794
 795             /* Get j neighbor index, and coordinate index */
 796             jnrA             = jjnr[jidx];
 797             jnrB             = jjnr[jidx+1];
 798             j_coord_offsetA  = DIM*jnrA;
 799             j_coord_offsetB  = DIM*jnrB;
 800
 801             /* load j atom coordinates */
 802             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 803                                               &jx0,&jy0,&jz0);
 804
 805             /* Calculate displacement vector */
 806             dx00             = _mm_sub_pd(ix0,jx0);
 807             dy00             = _mm_sub_pd(iy0,jy0);
 808             dz00             = _mm_sub_pd(iz0,jz0);
 809             dx10             = _mm_sub_pd(ix1,jx0);
 810             dy10             = _mm_sub_pd(iy1,jy0);
 811             dz10             = _mm_sub_pd(iz1,jz0);
 812             dx20             = _mm_sub_pd(ix2,jx0);
 813             dy20             = _mm_sub_pd(iy2,jy0);
 814             dz20             = _mm_sub_pd(iz2,jz0);
 815             dx30             = _mm_sub_pd(ix3,jx0);
 816             dy30             = _mm_sub_pd(iy3,jy0);
 817             dz30             = _mm_sub_pd(iz3,jz0);
 818
 819             /* Calculate squared distance and things based on it */
 820             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 821             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 822             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 823             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 824
 825             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 826             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 827             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 828
 829             rinvsq00         = gmx_mm_inv_pd(rsq00);
 830             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 831             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 832             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 833
 834             /* Load parameters for j particles */
 835             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 836             vdwjidx0A        = 2*vdwtype[jnrA+0];
 837             vdwjidx0B        = 2*vdwtype[jnrB+0];
 838
 839             fjx0             = _mm_setzero_pd();
 840             fjy0             = _mm_setzero_pd();
 841             fjz0             = _mm_setzero_pd();
 842
 843             /**************************
 844              * CALCULATE INTERACTIONS *
 845              **************************/
 846
 847             if (gmx_mm_any_lt(rsq00,rcutoff2))
 848             {
 849
 850             /* Compute parameters for interactions between i and j atoms */
 851             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 852                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 853
 854             /* LENNARD-JONES DISPERSION/REPULSION */
 855
 856             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 857             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 858
 859             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 860
 861             fscal            = fvdw;
 862
 863             fscal            = _mm_and_pd(fscal,cutoff_mask);
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = _mm_mul_pd(fscal,dx00);
 867             ty               = _mm_mul_pd(fscal,dy00);
 868             tz               = _mm_mul_pd(fscal,dz00);
 869
 870             /* Update vectorial force */
 871             fix0             = _mm_add_pd(fix0,tx);
 872             fiy0             = _mm_add_pd(fiy0,ty);
 873             fiz0             = _mm_add_pd(fiz0,tz);
 874
 875             fjx0             = _mm_add_pd(fjx0,tx);
 876             fjy0             = _mm_add_pd(fjy0,ty);
 877             fjz0             = _mm_add_pd(fjz0,tz);
 878
 879             }
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             if (gmx_mm_any_lt(rsq10,rcutoff2))
 886             {
 887
 888             /* Compute parameters for interactions between i and j atoms */
 889             qq10             = _mm_mul_pd(iq1,jq0);
 890
 891             /* REACTION-FIELD ELECTROSTATICS */
 892             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 893
 894             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 895
 896             fscal            = felec;
 897
 898             fscal            = _mm_and_pd(fscal,cutoff_mask);
 899
 900             /* Calculate temporary vectorial force */
 901             tx               = _mm_mul_pd(fscal,dx10);
 902             ty               = _mm_mul_pd(fscal,dy10);
 903             tz               = _mm_mul_pd(fscal,dz10);
 904
 905             /* Update vectorial force */
 906             fix1             = _mm_add_pd(fix1,tx);
 907             fiy1             = _mm_add_pd(fiy1,ty);
 908             fiz1             = _mm_add_pd(fiz1,tz);
 909
 910             fjx0             = _mm_add_pd(fjx0,tx);
 911             fjy0             = _mm_add_pd(fjy0,ty);
 912             fjz0             = _mm_add_pd(fjz0,tz);
 913
 914             }
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             if (gmx_mm_any_lt(rsq20,rcutoff2))
 921             {
 922
 923             /* Compute parameters for interactions between i and j atoms */
 924             qq20             = _mm_mul_pd(iq2,jq0);
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 928
 929             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 930
 931             fscal            = felec;
 932
 933             fscal            = _mm_and_pd(fscal,cutoff_mask);
 934
 935             /* Calculate temporary vectorial force */
 936             tx               = _mm_mul_pd(fscal,dx20);
 937             ty               = _mm_mul_pd(fscal,dy20);
 938             tz               = _mm_mul_pd(fscal,dz20);
 939
 940             /* Update vectorial force */
 941             fix2             = _mm_add_pd(fix2,tx);
 942             fiy2             = _mm_add_pd(fiy2,ty);
 943             fiz2             = _mm_add_pd(fiz2,tz);
 944
 945             fjx0             = _mm_add_pd(fjx0,tx);
 946             fjy0             = _mm_add_pd(fjy0,ty);
 947             fjz0             = _mm_add_pd(fjz0,tz);
 948
 949             }
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             if (gmx_mm_any_lt(rsq30,rcutoff2))
 956             {
 957
 958             /* Compute parameters for interactions between i and j atoms */
 959             qq30             = _mm_mul_pd(iq3,jq0);
 960
 961             /* REACTION-FIELD ELECTROSTATICS */
 962             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
 963
 964             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 965
 966             fscal            = felec;
 967
 968             fscal            = _mm_and_pd(fscal,cutoff_mask);
 969
 970             /* Calculate temporary vectorial force */
 971             tx               = _mm_mul_pd(fscal,dx30);
 972             ty               = _mm_mul_pd(fscal,dy30);
 973             tz               = _mm_mul_pd(fscal,dz30);
 974
 975             /* Update vectorial force */
 976             fix3             = _mm_add_pd(fix3,tx);
 977             fiy3             = _mm_add_pd(fiy3,ty);
 978             fiz3             = _mm_add_pd(fiz3,tz);
 979
 980             fjx0             = _mm_add_pd(fjx0,tx);
 981             fjy0             = _mm_add_pd(fjy0,ty);
 982             fjz0             = _mm_add_pd(fjz0,tz);
 983
 984             }
 985
 986             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 987
 988             /* Inner loop uses 123 flops */
 989         }
 990
 991         if(jidx<j_index_end)
 992         {
 993
 994             jnrA             = jjnr[jidx];
 995             j_coord_offsetA  = DIM*jnrA;
 996
 997             /* load j atom coordinates */
 998             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 999                                               &jx0,&jy0,&jz0);
1000
1001             /* Calculate displacement vector */
1002             dx00             = _mm_sub_pd(ix0,jx0);
1003             dy00             = _mm_sub_pd(iy0,jy0);
1004             dz00             = _mm_sub_pd(iz0,jz0);
1005             dx10             = _mm_sub_pd(ix1,jx0);
1006             dy10             = _mm_sub_pd(iy1,jy0);
1007             dz10             = _mm_sub_pd(iz1,jz0);
1008             dx20             = _mm_sub_pd(ix2,jx0);
1009             dy20             = _mm_sub_pd(iy2,jy0);
1010             dz20             = _mm_sub_pd(iz2,jz0);
1011             dx30             = _mm_sub_pd(ix3,jx0);
1012             dy30             = _mm_sub_pd(iy3,jy0);
1013             dz30             = _mm_sub_pd(iz3,jz0);
1014
1015             /* Calculate squared distance and things based on it */
1016             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1017             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1018             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1019             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1020
1021             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1022             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1023             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1024
1025             rinvsq00         = gmx_mm_inv_pd(rsq00);
1026             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1027             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1028             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1029
1030             /* Load parameters for j particles */
1031             jq0              = _mm_load_sd(charge+jnrA+0);
1032             vdwjidx0A        = 2*vdwtype[jnrA+0];
1033
1034             fjx0             = _mm_setzero_pd();
1035             fjy0             = _mm_setzero_pd();
1036             fjz0             = _mm_setzero_pd();
1037
1038             /**************************
1039              * CALCULATE INTERACTIONS *
1040              **************************/
1041
1042             if (gmx_mm_any_lt(rsq00,rcutoff2))
1043             {
1044
1045             /* Compute parameters for interactions between i and j atoms */
1046             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1047
1048             /* LENNARD-JONES DISPERSION/REPULSION */
1049
1050             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1051             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1052
1053             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1054
1055             fscal            = fvdw;
1056
1057             fscal            = _mm_and_pd(fscal,cutoff_mask);
1058
1059             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1060
1061             /* Calculate temporary vectorial force */
1062             tx               = _mm_mul_pd(fscal,dx00);
1063             ty               = _mm_mul_pd(fscal,dy00);
1064             tz               = _mm_mul_pd(fscal,dz00);
1065
1066             /* Update vectorial force */
1067             fix0             = _mm_add_pd(fix0,tx);
1068             fiy0             = _mm_add_pd(fiy0,ty);
1069             fiz0             = _mm_add_pd(fiz0,tz);
1070
1071             fjx0             = _mm_add_pd(fjx0,tx);
1072             fjy0             = _mm_add_pd(fjy0,ty);
1073             fjz0             = _mm_add_pd(fjz0,tz);
1074
1075             }
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             if (gmx_mm_any_lt(rsq10,rcutoff2))
1082             {
1083
1084             /* Compute parameters for interactions between i and j atoms */
1085             qq10             = _mm_mul_pd(iq1,jq0);
1086
1087             /* REACTION-FIELD ELECTROSTATICS */
1088             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1089
1090             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1091
1092             fscal            = felec;
1093
1094             fscal            = _mm_and_pd(fscal,cutoff_mask);
1095
1096             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = _mm_mul_pd(fscal,dx10);
1100             ty               = _mm_mul_pd(fscal,dy10);
1101             tz               = _mm_mul_pd(fscal,dz10);
1102
1103             /* Update vectorial force */
1104             fix1             = _mm_add_pd(fix1,tx);
1105             fiy1             = _mm_add_pd(fiy1,ty);
1106             fiz1             = _mm_add_pd(fiz1,tz);
1107
1108             fjx0             = _mm_add_pd(fjx0,tx);
1109             fjy0             = _mm_add_pd(fjy0,ty);
1110             fjz0             = _mm_add_pd(fjz0,tz);
1111
1112             }
1113
1114             /**************************
1115              * CALCULATE INTERACTIONS *
1116              **************************/
1117
1118             if (gmx_mm_any_lt(rsq20,rcutoff2))
1119             {
1120
1121             /* Compute parameters for interactions between i and j atoms */
1122             qq20             = _mm_mul_pd(iq2,jq0);
1123
1124             /* REACTION-FIELD ELECTROSTATICS */
1125             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1126
1127             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1128
1129             fscal            = felec;
1130
1131             fscal            = _mm_and_pd(fscal,cutoff_mask);
1132
1133             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = _mm_mul_pd(fscal,dx20);
1137             ty               = _mm_mul_pd(fscal,dy20);
1138             tz               = _mm_mul_pd(fscal,dz20);
1139
1140             /* Update vectorial force */
1141             fix2             = _mm_add_pd(fix2,tx);
1142             fiy2             = _mm_add_pd(fiy2,ty);
1143             fiz2             = _mm_add_pd(fiz2,tz);
1144
1145             fjx0             = _mm_add_pd(fjx0,tx);
1146             fjy0             = _mm_add_pd(fjy0,ty);
1147             fjz0             = _mm_add_pd(fjz0,tz);
1148
1149             }
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             if (gmx_mm_any_lt(rsq30,rcutoff2))
1156             {
1157
1158             /* Compute parameters for interactions between i and j atoms */
1159             qq30             = _mm_mul_pd(iq3,jq0);
1160
1161             /* REACTION-FIELD ELECTROSTATICS */
1162             felec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1163
1164             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1165
1166             fscal            = felec;
1167
1168             fscal            = _mm_and_pd(fscal,cutoff_mask);
1169
1170             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1171
1172             /* Calculate temporary vectorial force */
1173             tx               = _mm_mul_pd(fscal,dx30);
1174             ty               = _mm_mul_pd(fscal,dy30);
1175             tz               = _mm_mul_pd(fscal,dz30);
1176
1177             /* Update vectorial force */
1178             fix3             = _mm_add_pd(fix3,tx);
1179             fiy3             = _mm_add_pd(fiy3,ty);
1180             fiz3             = _mm_add_pd(fiz3,tz);
1181
1182             fjx0             = _mm_add_pd(fjx0,tx);
1183             fjy0             = _mm_add_pd(fjy0,ty);
1184             fjz0             = _mm_add_pd(fjz0,tz);
1185
1186             }
1187
1188             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1189
1190             /* Inner loop uses 123 flops */
1191         }
1192
1193         /* End of innermost loop */
1194
1195         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1196                                               f+i_coord_offset,fshift+i_shift_offset);
1197
1198         /* Increment number of inner iterations */
1199         inneriter                  += j_index_end - j_index_start;
1200
1201         /* Outer loop uses 24 flops */
1202     }
1203
1204     /* Increment number of outer iterations */
1205     outeriter        += nri;
1206
1207     /* Update outer/inner flops */
1208
1209     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*123);
1210 }