src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse2_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single 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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  94     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  95     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  96     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 103     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 104     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 105     real             rswitch_scalar,d_scalar;
 106     __m128           dummy_mask,cutoff_mask;
 107     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 108     __m128           one     = _mm_set1_ps(1.0);
 109     __m128           two     = _mm_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm_set1_ps(fr->ic->epsfac);
 122     charge           = mdatoms->chargeA;
 123     krf              = _mm_set1_ps(fr->ic->k_rf);
 124     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 125     crf              = _mm_set1_ps(fr->ic->c_rf);
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 133     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 134     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 136
 137     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 138     rcutoff_scalar   = fr->ic->rcoulomb;
 139     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 140     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 141
 142     rswitch_scalar   = fr->ic->rvdw_switch;
 143     rswitch          = _mm_set1_ps(rswitch_scalar);
 144     /* Setup switch parameters */
 145     d_scalar         = rcutoff_scalar-rswitch_scalar;
 146     d                = _mm_set1_ps(d_scalar);
 147     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 148     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 149     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 150     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 151     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 152     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 153
 154     /* Avoid stupid compiler warnings */
 155     jnrA = jnrB = jnrC = jnrD = 0;
 156     j_coord_offsetA = 0;
 157     j_coord_offsetB = 0;
 158     j_coord_offsetC = 0;
 159     j_coord_offsetD = 0;
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     for(iidx=0;iidx<4*DIM;iidx++)
 165     {
 166         scratch[iidx] = 0.0;
 167     }
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 186
 187         fix0             = _mm_setzero_ps();
 188         fiy0             = _mm_setzero_ps();
 189         fiz0             = _mm_setzero_ps();
 190         fix1             = _mm_setzero_ps();
 191         fiy1             = _mm_setzero_ps();
 192         fiz1             = _mm_setzero_ps();
 193         fix2             = _mm_setzero_ps();
 194         fiy2             = _mm_setzero_ps();
 195         fiz2             = _mm_setzero_ps();
 196         fix3             = _mm_setzero_ps();
 197         fiy3             = _mm_setzero_ps();
 198         fiz3             = _mm_setzero_ps();
 199
 200         /* Reset potential sums */
 201         velecsum         = _mm_setzero_ps();
 202         vvdwsum          = _mm_setzero_ps();
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 206         {
 207
 208             /* Get j neighbor index, and coordinate index */
 209             jnrA             = jjnr[jidx];
 210             jnrB             = jjnr[jidx+1];
 211             jnrC             = jjnr[jidx+2];
 212             jnrD             = jjnr[jidx+3];
 213             j_coord_offsetA  = DIM*jnrA;
 214             j_coord_offsetB  = DIM*jnrB;
 215             j_coord_offsetC  = DIM*jnrC;
 216             j_coord_offsetD  = DIM*jnrD;
 217
 218             /* load j atom coordinates */
 219             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 220                                               x+j_coord_offsetC,x+j_coord_offsetD,
 221                                               &jx0,&jy0,&jz0);
 222
 223             /* Calculate displacement vector */
 224             dx00             = _mm_sub_ps(ix0,jx0);
 225             dy00             = _mm_sub_ps(iy0,jy0);
 226             dz00             = _mm_sub_ps(iz0,jz0);
 227             dx10             = _mm_sub_ps(ix1,jx0);
 228             dy10             = _mm_sub_ps(iy1,jy0);
 229             dz10             = _mm_sub_ps(iz1,jz0);
 230             dx20             = _mm_sub_ps(ix2,jx0);
 231             dy20             = _mm_sub_ps(iy2,jy0);
 232             dz20             = _mm_sub_ps(iz2,jz0);
 233             dx30             = _mm_sub_ps(ix3,jx0);
 234             dy30             = _mm_sub_ps(iy3,jy0);
 235             dz30             = _mm_sub_ps(iz3,jz0);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 239             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 240             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 241             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 242
 243             rinv00           = sse2_invsqrt_f(rsq00);
 244             rinv10           = sse2_invsqrt_f(rsq10);
 245             rinv20           = sse2_invsqrt_f(rsq20);
 246             rinv30           = sse2_invsqrt_f(rsq30);
 247
 248             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 249             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 250             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 251             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 252
 253             /* Load parameters for j particles */
 254             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 255                                                               charge+jnrC+0,charge+jnrD+0);
 256             vdwjidx0A        = 2*vdwtype[jnrA+0];
 257             vdwjidx0B        = 2*vdwtype[jnrB+0];
 258             vdwjidx0C        = 2*vdwtype[jnrC+0];
 259             vdwjidx0D        = 2*vdwtype[jnrD+0];
 260
 261             fjx0             = _mm_setzero_ps();
 262             fjy0             = _mm_setzero_ps();
 263             fjz0             = _mm_setzero_ps();
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             if (gmx_mm_any_lt(rsq00,rcutoff2))
 270             {
 271
 272             r00              = _mm_mul_ps(rsq00,rinv00);
 273
 274             /* Compute parameters for interactions between i and j atoms */
 275             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 276                                          vdwparam+vdwioffset0+vdwjidx0B,
 277                                          vdwparam+vdwioffset0+vdwjidx0C,
 278                                          vdwparam+vdwioffset0+vdwjidx0D,
 279                                          &c6_00,&c12_00);
 280
 281             /* LENNARD-JONES DISPERSION/REPULSION */
 282
 283             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 284             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 285             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 286             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 287             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 288
 289             d                = _mm_sub_ps(r00,rswitch);
 290             d                = _mm_max_ps(d,_mm_setzero_ps());
 291             d2               = _mm_mul_ps(d,d);
 292             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 293
 294             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 295
 296             /* Evaluate switch function */
 297             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 298             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 299             vvdw             = _mm_mul_ps(vvdw,sw);
 300             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 304             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 305
 306             fscal            = fvdw;
 307
 308             fscal            = _mm_and_ps(fscal,cutoff_mask);
 309
 310             /* Calculate temporary vectorial force */
 311             tx               = _mm_mul_ps(fscal,dx00);
 312             ty               = _mm_mul_ps(fscal,dy00);
 313             tz               = _mm_mul_ps(fscal,dz00);
 314
 315             /* Update vectorial force */
 316             fix0             = _mm_add_ps(fix0,tx);
 317             fiy0             = _mm_add_ps(fiy0,ty);
 318             fiz0             = _mm_add_ps(fiz0,tz);
 319
 320             fjx0             = _mm_add_ps(fjx0,tx);
 321             fjy0             = _mm_add_ps(fjy0,ty);
 322             fjz0             = _mm_add_ps(fjz0,tz);
 323
 324             }
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             if (gmx_mm_any_lt(rsq10,rcutoff2))
 331             {
 332
 333             /* Compute parameters for interactions between i and j atoms */
 334             qq10             = _mm_mul_ps(iq1,jq0);
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 338             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 339
 340             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velec            = _mm_and_ps(velec,cutoff_mask);
 344             velecsum         = _mm_add_ps(velecsum,velec);
 345
 346             fscal            = felec;
 347
 348             fscal            = _mm_and_ps(fscal,cutoff_mask);
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = _mm_mul_ps(fscal,dx10);
 352             ty               = _mm_mul_ps(fscal,dy10);
 353             tz               = _mm_mul_ps(fscal,dz10);
 354
 355             /* Update vectorial force */
 356             fix1             = _mm_add_ps(fix1,tx);
 357             fiy1             = _mm_add_ps(fiy1,ty);
 358             fiz1             = _mm_add_ps(fiz1,tz);
 359
 360             fjx0             = _mm_add_ps(fjx0,tx);
 361             fjy0             = _mm_add_ps(fjy0,ty);
 362             fjz0             = _mm_add_ps(fjz0,tz);
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (gmx_mm_any_lt(rsq20,rcutoff2))
 371             {
 372
 373             /* Compute parameters for interactions between i and j atoms */
 374             qq20             = _mm_mul_ps(iq2,jq0);
 375
 376             /* REACTION-FIELD ELECTROSTATICS */
 377             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 378             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 379
 380             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 381
 382             /* Update potential sum for this i atom from the interaction with this j atom. */
 383             velec            = _mm_and_ps(velec,cutoff_mask);
 384             velecsum         = _mm_add_ps(velecsum,velec);
 385
 386             fscal            = felec;
 387
 388             fscal            = _mm_and_ps(fscal,cutoff_mask);
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = _mm_mul_ps(fscal,dx20);
 392             ty               = _mm_mul_ps(fscal,dy20);
 393             tz               = _mm_mul_ps(fscal,dz20);
 394
 395             /* Update vectorial force */
 396             fix2             = _mm_add_ps(fix2,tx);
 397             fiy2             = _mm_add_ps(fiy2,ty);
 398             fiz2             = _mm_add_ps(fiz2,tz);
 399
 400             fjx0             = _mm_add_ps(fjx0,tx);
 401             fjy0             = _mm_add_ps(fjy0,ty);
 402             fjz0             = _mm_add_ps(fjz0,tz);
 403
 404             }
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             if (gmx_mm_any_lt(rsq30,rcutoff2))
 411             {
 412
 413             /* Compute parameters for interactions between i and j atoms */
 414             qq30             = _mm_mul_ps(iq3,jq0);
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 418             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 419
 420             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm_and_ps(velec,cutoff_mask);
 424             velecsum         = _mm_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             fscal            = _mm_and_ps(fscal,cutoff_mask);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_ps(fscal,dx30);
 432             ty               = _mm_mul_ps(fscal,dy30);
 433             tz               = _mm_mul_ps(fscal,dz30);
 434
 435             /* Update vectorial force */
 436             fix3             = _mm_add_ps(fix3,tx);
 437             fiy3             = _mm_add_ps(fiy3,ty);
 438             fiz3             = _mm_add_ps(fiz3,tz);
 439
 440             fjx0             = _mm_add_ps(fjx0,tx);
 441             fjy0             = _mm_add_ps(fjy0,ty);
 442             fjz0             = _mm_add_ps(fjz0,tz);
 443
 444             }
 445
 446             fjptrA             = f+j_coord_offsetA;
 447             fjptrB             = f+j_coord_offsetB;
 448             fjptrC             = f+j_coord_offsetC;
 449             fjptrD             = f+j_coord_offsetD;
 450
 451             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 452
 453             /* Inner loop uses 167 flops */
 454         }
 455
 456         if(jidx<j_index_end)
 457         {
 458
 459             /* Get j neighbor index, and coordinate index */
 460             jnrlistA         = jjnr[jidx];
 461             jnrlistB         = jjnr[jidx+1];
 462             jnrlistC         = jjnr[jidx+2];
 463             jnrlistD         = jjnr[jidx+3];
 464             /* Sign of each element will be negative for non-real atoms.
 465              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 466              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 467              */
 468             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 469             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 470             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 471             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 472             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 473             j_coord_offsetA  = DIM*jnrA;
 474             j_coord_offsetB  = DIM*jnrB;
 475             j_coord_offsetC  = DIM*jnrC;
 476             j_coord_offsetD  = DIM*jnrD;
 477
 478             /* load j atom coordinates */
 479             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 480                                               x+j_coord_offsetC,x+j_coord_offsetD,
 481                                               &jx0,&jy0,&jz0);
 482
 483             /* Calculate displacement vector */
 484             dx00             = _mm_sub_ps(ix0,jx0);
 485             dy00             = _mm_sub_ps(iy0,jy0);
 486             dz00             = _mm_sub_ps(iz0,jz0);
 487             dx10             = _mm_sub_ps(ix1,jx0);
 488             dy10             = _mm_sub_ps(iy1,jy0);
 489             dz10             = _mm_sub_ps(iz1,jz0);
 490             dx20             = _mm_sub_ps(ix2,jx0);
 491             dy20             = _mm_sub_ps(iy2,jy0);
 492             dz20             = _mm_sub_ps(iz2,jz0);
 493             dx30             = _mm_sub_ps(ix3,jx0);
 494             dy30             = _mm_sub_ps(iy3,jy0);
 495             dz30             = _mm_sub_ps(iz3,jz0);
 496
 497             /* Calculate squared distance and things based on it */
 498             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 499             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 500             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 501             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 502
 503             rinv00           = sse2_invsqrt_f(rsq00);
 504             rinv10           = sse2_invsqrt_f(rsq10);
 505             rinv20           = sse2_invsqrt_f(rsq20);
 506             rinv30           = sse2_invsqrt_f(rsq30);
 507
 508             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 509             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 510             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 511             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 512
 513             /* Load parameters for j particles */
 514             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 515                                                               charge+jnrC+0,charge+jnrD+0);
 516             vdwjidx0A        = 2*vdwtype[jnrA+0];
 517             vdwjidx0B        = 2*vdwtype[jnrB+0];
 518             vdwjidx0C        = 2*vdwtype[jnrC+0];
 519             vdwjidx0D        = 2*vdwtype[jnrD+0];
 520
 521             fjx0             = _mm_setzero_ps();
 522             fjy0             = _mm_setzero_ps();
 523             fjz0             = _mm_setzero_ps();
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (gmx_mm_any_lt(rsq00,rcutoff2))
 530             {
 531
 532             r00              = _mm_mul_ps(rsq00,rinv00);
 533             r00              = _mm_andnot_ps(dummy_mask,r00);
 534
 535             /* Compute parameters for interactions between i and j atoms */
 536             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 537                                          vdwparam+vdwioffset0+vdwjidx0B,
 538                                          vdwparam+vdwioffset0+vdwjidx0C,
 539                                          vdwparam+vdwioffset0+vdwjidx0D,
 540                                          &c6_00,&c12_00);
 541
 542             /* LENNARD-JONES DISPERSION/REPULSION */
 543
 544             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 545             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 546             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 547             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 548             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 549
 550             d                = _mm_sub_ps(r00,rswitch);
 551             d                = _mm_max_ps(d,_mm_setzero_ps());
 552             d2               = _mm_mul_ps(d,d);
 553             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 554
 555             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 556
 557             /* Evaluate switch function */
 558             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 559             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 560             vvdw             = _mm_mul_ps(vvdw,sw);
 561             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 565             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 566             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 567
 568             fscal            = fvdw;
 569
 570             fscal            = _mm_and_ps(fscal,cutoff_mask);
 571
 572             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = _mm_mul_ps(fscal,dx00);
 576             ty               = _mm_mul_ps(fscal,dy00);
 577             tz               = _mm_mul_ps(fscal,dz00);
 578
 579             /* Update vectorial force */
 580             fix0             = _mm_add_ps(fix0,tx);
 581             fiy0             = _mm_add_ps(fiy0,ty);
 582             fiz0             = _mm_add_ps(fiz0,tz);
 583
 584             fjx0             = _mm_add_ps(fjx0,tx);
 585             fjy0             = _mm_add_ps(fjy0,ty);
 586             fjz0             = _mm_add_ps(fjz0,tz);
 587
 588             }
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             if (gmx_mm_any_lt(rsq10,rcutoff2))
 595             {
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq10             = _mm_mul_ps(iq1,jq0);
 599
 600             /* REACTION-FIELD ELECTROSTATICS */
 601             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 602             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 603
 604             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velec            = _mm_and_ps(velec,cutoff_mask);
 608             velec            = _mm_andnot_ps(dummy_mask,velec);
 609             velecsum         = _mm_add_ps(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_and_ps(fscal,cutoff_mask);
 614
 615             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = _mm_mul_ps(fscal,dx10);
 619             ty               = _mm_mul_ps(fscal,dy10);
 620             tz               = _mm_mul_ps(fscal,dz10);
 621
 622             /* Update vectorial force */
 623             fix1             = _mm_add_ps(fix1,tx);
 624             fiy1             = _mm_add_ps(fiy1,ty);
 625             fiz1             = _mm_add_ps(fiz1,tz);
 626
 627             fjx0             = _mm_add_ps(fjx0,tx);
 628             fjy0             = _mm_add_ps(fjy0,ty);
 629             fjz0             = _mm_add_ps(fjz0,tz);
 630
 631             }
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             if (gmx_mm_any_lt(rsq20,rcutoff2))
 638             {
 639
 640             /* Compute parameters for interactions between i and j atoms */
 641             qq20             = _mm_mul_ps(iq2,jq0);
 642
 643             /* REACTION-FIELD ELECTROSTATICS */
 644             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 645             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 646
 647             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 648
 649             /* Update potential sum for this i atom from the interaction with this j atom. */
 650             velec            = _mm_and_ps(velec,cutoff_mask);
 651             velec            = _mm_andnot_ps(dummy_mask,velec);
 652             velecsum         = _mm_add_ps(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656             fscal            = _mm_and_ps(fscal,cutoff_mask);
 657
 658             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 659
 660             /* Calculate temporary vectorial force */
 661             tx               = _mm_mul_ps(fscal,dx20);
 662             ty               = _mm_mul_ps(fscal,dy20);
 663             tz               = _mm_mul_ps(fscal,dz20);
 664
 665             /* Update vectorial force */
 666             fix2             = _mm_add_ps(fix2,tx);
 667             fiy2             = _mm_add_ps(fiy2,ty);
 668             fiz2             = _mm_add_ps(fiz2,tz);
 669
 670             fjx0             = _mm_add_ps(fjx0,tx);
 671             fjy0             = _mm_add_ps(fjy0,ty);
 672             fjz0             = _mm_add_ps(fjz0,tz);
 673
 674             }
 675
 676             /**************************
 677              * CALCULATE INTERACTIONS *
 678              **************************/
 679
 680             if (gmx_mm_any_lt(rsq30,rcutoff2))
 681             {
 682
 683             /* Compute parameters for interactions between i and j atoms */
 684             qq30             = _mm_mul_ps(iq3,jq0);
 685
 686             /* REACTION-FIELD ELECTROSTATICS */
 687             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 688             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 689
 690             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 691
 692             /* Update potential sum for this i atom from the interaction with this j atom. */
 693             velec            = _mm_and_ps(velec,cutoff_mask);
 694             velec            = _mm_andnot_ps(dummy_mask,velec);
 695             velecsum         = _mm_add_ps(velecsum,velec);
 696
 697             fscal            = felec;
 698
 699             fscal            = _mm_and_ps(fscal,cutoff_mask);
 700
 701             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 702
 703             /* Calculate temporary vectorial force */
 704             tx               = _mm_mul_ps(fscal,dx30);
 705             ty               = _mm_mul_ps(fscal,dy30);
 706             tz               = _mm_mul_ps(fscal,dz30);
 707
 708             /* Update vectorial force */
 709             fix3             = _mm_add_ps(fix3,tx);
 710             fiy3             = _mm_add_ps(fiy3,ty);
 711             fiz3             = _mm_add_ps(fiz3,tz);
 712
 713             fjx0             = _mm_add_ps(fjx0,tx);
 714             fjy0             = _mm_add_ps(fjy0,ty);
 715             fjz0             = _mm_add_ps(fjz0,tz);
 716
 717             }
 718
 719             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 720             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 721             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 722             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 723
 724             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 725
 726             /* Inner loop uses 168 flops */
 727         }
 728
 729         /* End of innermost loop */
 730
 731         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 732                                               f+i_coord_offset,fshift+i_shift_offset);
 733
 734         ggid                        = gid[iidx];
 735         /* Update potential energies */
 736         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 737         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 738
 739         /* Increment number of inner iterations */
 740         inneriter                  += j_index_end - j_index_start;
 741
 742         /* Outer loop uses 26 flops */
 743     }
 744
 745     /* Increment number of outer iterations */
 746     outeriter        += nri;
 747
 748     /* Update outer/inner flops */
 749
 750     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 751 }
 752 /*
 753  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 754  * Electrostatics interaction: ReactionField
 755  * VdW interaction:            LennardJones
 756  * Geometry:                   Water4-Particle
 757  * Calculate force/pot:        Force
 758  */
 759 void
 760 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 761                     (t_nblist                    * gmx_restrict       nlist,
 762                      rvec                        * gmx_restrict          xx,
 763                      rvec                        * gmx_restrict          ff,
 764                      struct t_forcerec           * gmx_restrict          fr,
 765                      t_mdatoms                   * gmx_restrict     mdatoms,
 766                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 767                      t_nrnb                      * gmx_restrict        nrnb)
 768 {
 769     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 770      * just 0 for non-waters.
 771      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 772      * jnr indices corresponding to data put in the four positions in the SIMD register.
 773      */
 774     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 775     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 776     int              jnrA,jnrB,jnrC,jnrD;
 777     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 778     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 779     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 780     real             rcutoff_scalar;
 781     real             *shiftvec,*fshift,*x,*f;
 782     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 783     real             scratch[4*DIM];
 784     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 785     int              vdwioffset0;
 786     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 787     int              vdwioffset1;
 788     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 789     int              vdwioffset2;
 790     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 791     int              vdwioffset3;
 792     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 793     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 794     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 795     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 796     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 797     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 798     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 799     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 800     real             *charge;
 801     int              nvdwtype;
 802     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 803     int              *vdwtype;
 804     real             *vdwparam;
 805     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 806     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 807     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 808     real             rswitch_scalar,d_scalar;
 809     __m128           dummy_mask,cutoff_mask;
 810     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 811     __m128           one     = _mm_set1_ps(1.0);
 812     __m128           two     = _mm_set1_ps(2.0);
 813     x                = xx[0];
 814     f                = ff[0];
 815
 816     nri              = nlist->nri;
 817     iinr             = nlist->iinr;
 818     jindex           = nlist->jindex;
 819     jjnr             = nlist->jjnr;
 820     shiftidx         = nlist->shift;
 821     gid              = nlist->gid;
 822     shiftvec         = fr->shift_vec[0];
 823     fshift           = fr->fshift[0];
 824     facel            = _mm_set1_ps(fr->ic->epsfac);
 825     charge           = mdatoms->chargeA;
 826     krf              = _mm_set1_ps(fr->ic->k_rf);
 827     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 828     crf              = _mm_set1_ps(fr->ic->c_rf);
 829     nvdwtype         = fr->ntype;
 830     vdwparam         = fr->nbfp;
 831     vdwtype          = mdatoms->typeA;
 832
 833     /* Setup water-specific parameters */
 834     inr              = nlist->iinr[0];
 835     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 836     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 837     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 838     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 839
 840     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 841     rcutoff_scalar   = fr->ic->rcoulomb;
 842     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 843     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 844
 845     rswitch_scalar   = fr->ic->rvdw_switch;
 846     rswitch          = _mm_set1_ps(rswitch_scalar);
 847     /* Setup switch parameters */
 848     d_scalar         = rcutoff_scalar-rswitch_scalar;
 849     d                = _mm_set1_ps(d_scalar);
 850     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 851     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 852     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 853     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 854     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 855     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 856
 857     /* Avoid stupid compiler warnings */
 858     jnrA = jnrB = jnrC = jnrD = 0;
 859     j_coord_offsetA = 0;
 860     j_coord_offsetB = 0;
 861     j_coord_offsetC = 0;
 862     j_coord_offsetD = 0;
 863
 864     outeriter        = 0;
 865     inneriter        = 0;
 866
 867     for(iidx=0;iidx<4*DIM;iidx++)
 868     {
 869         scratch[iidx] = 0.0;
 870     }
 871
 872     /* Start outer loop over neighborlists */
 873     for(iidx=0; iidx<nri; iidx++)
 874     {
 875         /* Load shift vector for this list */
 876         i_shift_offset   = DIM*shiftidx[iidx];
 877
 878         /* Load limits for loop over neighbors */
 879         j_index_start    = jindex[iidx];
 880         j_index_end      = jindex[iidx+1];
 881
 882         /* Get outer coordinate index */
 883         inr              = iinr[iidx];
 884         i_coord_offset   = DIM*inr;
 885
 886         /* Load i particle coords and add shift vector */
 887         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 888                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 889
 890         fix0             = _mm_setzero_ps();
 891         fiy0             = _mm_setzero_ps();
 892         fiz0             = _mm_setzero_ps();
 893         fix1             = _mm_setzero_ps();
 894         fiy1             = _mm_setzero_ps();
 895         fiz1             = _mm_setzero_ps();
 896         fix2             = _mm_setzero_ps();
 897         fiy2             = _mm_setzero_ps();
 898         fiz2             = _mm_setzero_ps();
 899         fix3             = _mm_setzero_ps();
 900         fiy3             = _mm_setzero_ps();
 901         fiz3             = _mm_setzero_ps();
 902
 903         /* Start inner kernel loop */
 904         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 905         {
 906
 907             /* Get j neighbor index, and coordinate index */
 908             jnrA             = jjnr[jidx];
 909             jnrB             = jjnr[jidx+1];
 910             jnrC             = jjnr[jidx+2];
 911             jnrD             = jjnr[jidx+3];
 912             j_coord_offsetA  = DIM*jnrA;
 913             j_coord_offsetB  = DIM*jnrB;
 914             j_coord_offsetC  = DIM*jnrC;
 915             j_coord_offsetD  = DIM*jnrD;
 916
 917             /* load j atom coordinates */
 918             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 919                                               x+j_coord_offsetC,x+j_coord_offsetD,
 920                                               &jx0,&jy0,&jz0);
 921
 922             /* Calculate displacement vector */
 923             dx00             = _mm_sub_ps(ix0,jx0);
 924             dy00             = _mm_sub_ps(iy0,jy0);
 925             dz00             = _mm_sub_ps(iz0,jz0);
 926             dx10             = _mm_sub_ps(ix1,jx0);
 927             dy10             = _mm_sub_ps(iy1,jy0);
 928             dz10             = _mm_sub_ps(iz1,jz0);
 929             dx20             = _mm_sub_ps(ix2,jx0);
 930             dy20             = _mm_sub_ps(iy2,jy0);
 931             dz20             = _mm_sub_ps(iz2,jz0);
 932             dx30             = _mm_sub_ps(ix3,jx0);
 933             dy30             = _mm_sub_ps(iy3,jy0);
 934             dz30             = _mm_sub_ps(iz3,jz0);
 935
 936             /* Calculate squared distance and things based on it */
 937             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 938             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 939             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 940             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 941
 942             rinv00           = sse2_invsqrt_f(rsq00);
 943             rinv10           = sse2_invsqrt_f(rsq10);
 944             rinv20           = sse2_invsqrt_f(rsq20);
 945             rinv30           = sse2_invsqrt_f(rsq30);
 946
 947             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 948             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 949             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 950             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 951
 952             /* Load parameters for j particles */
 953             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 954                                                               charge+jnrC+0,charge+jnrD+0);
 955             vdwjidx0A        = 2*vdwtype[jnrA+0];
 956             vdwjidx0B        = 2*vdwtype[jnrB+0];
 957             vdwjidx0C        = 2*vdwtype[jnrC+0];
 958             vdwjidx0D        = 2*vdwtype[jnrD+0];
 959
 960             fjx0             = _mm_setzero_ps();
 961             fjy0             = _mm_setzero_ps();
 962             fjz0             = _mm_setzero_ps();
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             if (gmx_mm_any_lt(rsq00,rcutoff2))
 969             {
 970
 971             r00              = _mm_mul_ps(rsq00,rinv00);
 972
 973             /* Compute parameters for interactions between i and j atoms */
 974             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 975                                          vdwparam+vdwioffset0+vdwjidx0B,
 976                                          vdwparam+vdwioffset0+vdwjidx0C,
 977                                          vdwparam+vdwioffset0+vdwjidx0D,
 978                                          &c6_00,&c12_00);
 979
 980             /* LENNARD-JONES DISPERSION/REPULSION */
 981
 982             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 983             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 984             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 985             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 986             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 987
 988             d                = _mm_sub_ps(r00,rswitch);
 989             d                = _mm_max_ps(d,_mm_setzero_ps());
 990             d2               = _mm_mul_ps(d,d);
 991             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 992
 993             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 994
 995             /* Evaluate switch function */
 996             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 997             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 998             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 999
1000             fscal            = fvdw;
1001
1002             fscal            = _mm_and_ps(fscal,cutoff_mask);
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = _mm_mul_ps(fscal,dx00);
1006             ty               = _mm_mul_ps(fscal,dy00);
1007             tz               = _mm_mul_ps(fscal,dz00);
1008
1009             /* Update vectorial force */
1010             fix0             = _mm_add_ps(fix0,tx);
1011             fiy0             = _mm_add_ps(fiy0,ty);
1012             fiz0             = _mm_add_ps(fiz0,tz);
1013
1014             fjx0             = _mm_add_ps(fjx0,tx);
1015             fjy0             = _mm_add_ps(fjy0,ty);
1016             fjz0             = _mm_add_ps(fjz0,tz);
1017
1018             }
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             if (gmx_mm_any_lt(rsq10,rcutoff2))
1025             {
1026
1027             /* Compute parameters for interactions between i and j atoms */
1028             qq10             = _mm_mul_ps(iq1,jq0);
1029
1030             /* REACTION-FIELD ELECTROSTATICS */
1031             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1032
1033             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1034
1035             fscal            = felec;
1036
1037             fscal            = _mm_and_ps(fscal,cutoff_mask);
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = _mm_mul_ps(fscal,dx10);
1041             ty               = _mm_mul_ps(fscal,dy10);
1042             tz               = _mm_mul_ps(fscal,dz10);
1043
1044             /* Update vectorial force */
1045             fix1             = _mm_add_ps(fix1,tx);
1046             fiy1             = _mm_add_ps(fiy1,ty);
1047             fiz1             = _mm_add_ps(fiz1,tz);
1048
1049             fjx0             = _mm_add_ps(fjx0,tx);
1050             fjy0             = _mm_add_ps(fjy0,ty);
1051             fjz0             = _mm_add_ps(fjz0,tz);
1052
1053             }
1054
1055             /**************************
1056              * CALCULATE INTERACTIONS *
1057              **************************/
1058
1059             if (gmx_mm_any_lt(rsq20,rcutoff2))
1060             {
1061
1062             /* Compute parameters for interactions between i and j atoms */
1063             qq20             = _mm_mul_ps(iq2,jq0);
1064
1065             /* REACTION-FIELD ELECTROSTATICS */
1066             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1067
1068             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1069
1070             fscal            = felec;
1071
1072             fscal            = _mm_and_ps(fscal,cutoff_mask);
1073
1074             /* Calculate temporary vectorial force */
1075             tx               = _mm_mul_ps(fscal,dx20);
1076             ty               = _mm_mul_ps(fscal,dy20);
1077             tz               = _mm_mul_ps(fscal,dz20);
1078
1079             /* Update vectorial force */
1080             fix2             = _mm_add_ps(fix2,tx);
1081             fiy2             = _mm_add_ps(fiy2,ty);
1082             fiz2             = _mm_add_ps(fiz2,tz);
1083
1084             fjx0             = _mm_add_ps(fjx0,tx);
1085             fjy0             = _mm_add_ps(fjy0,ty);
1086             fjz0             = _mm_add_ps(fjz0,tz);
1087
1088             }
1089
1090             /**************************
1091              * CALCULATE INTERACTIONS *
1092              **************************/
1093
1094             if (gmx_mm_any_lt(rsq30,rcutoff2))
1095             {
1096
1097             /* Compute parameters for interactions between i and j atoms */
1098             qq30             = _mm_mul_ps(iq3,jq0);
1099
1100             /* REACTION-FIELD ELECTROSTATICS */
1101             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1102
1103             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1104
1105             fscal            = felec;
1106
1107             fscal            = _mm_and_ps(fscal,cutoff_mask);
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = _mm_mul_ps(fscal,dx30);
1111             ty               = _mm_mul_ps(fscal,dy30);
1112             tz               = _mm_mul_ps(fscal,dz30);
1113
1114             /* Update vectorial force */
1115             fix3             = _mm_add_ps(fix3,tx);
1116             fiy3             = _mm_add_ps(fiy3,ty);
1117             fiz3             = _mm_add_ps(fiz3,tz);
1118
1119             fjx0             = _mm_add_ps(fjx0,tx);
1120             fjy0             = _mm_add_ps(fjy0,ty);
1121             fjz0             = _mm_add_ps(fjz0,tz);
1122
1123             }
1124
1125             fjptrA             = f+j_coord_offsetA;
1126             fjptrB             = f+j_coord_offsetB;
1127             fjptrC             = f+j_coord_offsetC;
1128             fjptrD             = f+j_coord_offsetD;
1129
1130             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1131
1132             /* Inner loop uses 146 flops */
1133         }
1134
1135         if(jidx<j_index_end)
1136         {
1137
1138             /* Get j neighbor index, and coordinate index */
1139             jnrlistA         = jjnr[jidx];
1140             jnrlistB         = jjnr[jidx+1];
1141             jnrlistC         = jjnr[jidx+2];
1142             jnrlistD         = jjnr[jidx+3];
1143             /* Sign of each element will be negative for non-real atoms.
1144              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1145              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1146              */
1147             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1148             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1149             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1150             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1151             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1152             j_coord_offsetA  = DIM*jnrA;
1153             j_coord_offsetB  = DIM*jnrB;
1154             j_coord_offsetC  = DIM*jnrC;
1155             j_coord_offsetD  = DIM*jnrD;
1156
1157             /* load j atom coordinates */
1158             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1159                                               x+j_coord_offsetC,x+j_coord_offsetD,
1160                                               &jx0,&jy0,&jz0);
1161
1162             /* Calculate displacement vector */
1163             dx00             = _mm_sub_ps(ix0,jx0);
1164             dy00             = _mm_sub_ps(iy0,jy0);
1165             dz00             = _mm_sub_ps(iz0,jz0);
1166             dx10             = _mm_sub_ps(ix1,jx0);
1167             dy10             = _mm_sub_ps(iy1,jy0);
1168             dz10             = _mm_sub_ps(iz1,jz0);
1169             dx20             = _mm_sub_ps(ix2,jx0);
1170             dy20             = _mm_sub_ps(iy2,jy0);
1171             dz20             = _mm_sub_ps(iz2,jz0);
1172             dx30             = _mm_sub_ps(ix3,jx0);
1173             dy30             = _mm_sub_ps(iy3,jy0);
1174             dz30             = _mm_sub_ps(iz3,jz0);
1175
1176             /* Calculate squared distance and things based on it */
1177             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1178             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1179             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1180             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1181
1182             rinv00           = sse2_invsqrt_f(rsq00);
1183             rinv10           = sse2_invsqrt_f(rsq10);
1184             rinv20           = sse2_invsqrt_f(rsq20);
1185             rinv30           = sse2_invsqrt_f(rsq30);
1186
1187             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1188             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1189             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1190             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1191
1192             /* Load parameters for j particles */
1193             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1194                                                               charge+jnrC+0,charge+jnrD+0);
1195             vdwjidx0A        = 2*vdwtype[jnrA+0];
1196             vdwjidx0B        = 2*vdwtype[jnrB+0];
1197             vdwjidx0C        = 2*vdwtype[jnrC+0];
1198             vdwjidx0D        = 2*vdwtype[jnrD+0];
1199
1200             fjx0             = _mm_setzero_ps();
1201             fjy0             = _mm_setzero_ps();
1202             fjz0             = _mm_setzero_ps();
1203
1204             /**************************
1205              * CALCULATE INTERACTIONS *
1206              **************************/
1207
1208             if (gmx_mm_any_lt(rsq00,rcutoff2))
1209             {
1210
1211             r00              = _mm_mul_ps(rsq00,rinv00);
1212             r00              = _mm_andnot_ps(dummy_mask,r00);
1213
1214             /* Compute parameters for interactions between i and j atoms */
1215             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1216                                          vdwparam+vdwioffset0+vdwjidx0B,
1217                                          vdwparam+vdwioffset0+vdwjidx0C,
1218                                          vdwparam+vdwioffset0+vdwjidx0D,
1219                                          &c6_00,&c12_00);
1220
1221             /* LENNARD-JONES DISPERSION/REPULSION */
1222
1223             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1224             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1225             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1226             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1227             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1228
1229             d                = _mm_sub_ps(r00,rswitch);
1230             d                = _mm_max_ps(d,_mm_setzero_ps());
1231             d2               = _mm_mul_ps(d,d);
1232             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1233
1234             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1235
1236             /* Evaluate switch function */
1237             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1238             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1239             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1240
1241             fscal            = fvdw;
1242
1243             fscal            = _mm_and_ps(fscal,cutoff_mask);
1244
1245             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1246
1247             /* Calculate temporary vectorial force */
1248             tx               = _mm_mul_ps(fscal,dx00);
1249             ty               = _mm_mul_ps(fscal,dy00);
1250             tz               = _mm_mul_ps(fscal,dz00);
1251
1252             /* Update vectorial force */
1253             fix0             = _mm_add_ps(fix0,tx);
1254             fiy0             = _mm_add_ps(fiy0,ty);
1255             fiz0             = _mm_add_ps(fiz0,tz);
1256
1257             fjx0             = _mm_add_ps(fjx0,tx);
1258             fjy0             = _mm_add_ps(fjy0,ty);
1259             fjz0             = _mm_add_ps(fjz0,tz);
1260
1261             }
1262
1263             /**************************
1264              * CALCULATE INTERACTIONS *
1265              **************************/
1266
1267             if (gmx_mm_any_lt(rsq10,rcutoff2))
1268             {
1269
1270             /* Compute parameters for interactions between i and j atoms */
1271             qq10             = _mm_mul_ps(iq1,jq0);
1272
1273             /* REACTION-FIELD ELECTROSTATICS */
1274             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1275
1276             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1277
1278             fscal            = felec;
1279
1280             fscal            = _mm_and_ps(fscal,cutoff_mask);
1281
1282             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1283
1284             /* Calculate temporary vectorial force */
1285             tx               = _mm_mul_ps(fscal,dx10);
1286             ty               = _mm_mul_ps(fscal,dy10);
1287             tz               = _mm_mul_ps(fscal,dz10);
1288
1289             /* Update vectorial force */
1290             fix1             = _mm_add_ps(fix1,tx);
1291             fiy1             = _mm_add_ps(fiy1,ty);
1292             fiz1             = _mm_add_ps(fiz1,tz);
1293
1294             fjx0             = _mm_add_ps(fjx0,tx);
1295             fjy0             = _mm_add_ps(fjy0,ty);
1296             fjz0             = _mm_add_ps(fjz0,tz);
1297
1298             }
1299
1300             /**************************
1301              * CALCULATE INTERACTIONS *
1302              **************************/
1303
1304             if (gmx_mm_any_lt(rsq20,rcutoff2))
1305             {
1306
1307             /* Compute parameters for interactions between i and j atoms */
1308             qq20             = _mm_mul_ps(iq2,jq0);
1309
1310             /* REACTION-FIELD ELECTROSTATICS */
1311             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1312
1313             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1314
1315             fscal            = felec;
1316
1317             fscal            = _mm_and_ps(fscal,cutoff_mask);
1318
1319             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1320
1321             /* Calculate temporary vectorial force */
1322             tx               = _mm_mul_ps(fscal,dx20);
1323             ty               = _mm_mul_ps(fscal,dy20);
1324             tz               = _mm_mul_ps(fscal,dz20);
1325
1326             /* Update vectorial force */
1327             fix2             = _mm_add_ps(fix2,tx);
1328             fiy2             = _mm_add_ps(fiy2,ty);
1329             fiz2             = _mm_add_ps(fiz2,tz);
1330
1331             fjx0             = _mm_add_ps(fjx0,tx);
1332             fjy0             = _mm_add_ps(fjy0,ty);
1333             fjz0             = _mm_add_ps(fjz0,tz);
1334
1335             }
1336
1337             /**************************
1338              * CALCULATE INTERACTIONS *
1339              **************************/
1340
1341             if (gmx_mm_any_lt(rsq30,rcutoff2))
1342             {
1343
1344             /* Compute parameters for interactions between i and j atoms */
1345             qq30             = _mm_mul_ps(iq3,jq0);
1346
1347             /* REACTION-FIELD ELECTROSTATICS */
1348             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1349
1350             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1351
1352             fscal            = felec;
1353
1354             fscal            = _mm_and_ps(fscal,cutoff_mask);
1355
1356             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1357
1358             /* Calculate temporary vectorial force */
1359             tx               = _mm_mul_ps(fscal,dx30);
1360             ty               = _mm_mul_ps(fscal,dy30);
1361             tz               = _mm_mul_ps(fscal,dz30);
1362
1363             /* Update vectorial force */
1364             fix3             = _mm_add_ps(fix3,tx);
1365             fiy3             = _mm_add_ps(fiy3,ty);
1366             fiz3             = _mm_add_ps(fiz3,tz);
1367
1368             fjx0             = _mm_add_ps(fjx0,tx);
1369             fjy0             = _mm_add_ps(fjy0,ty);
1370             fjz0             = _mm_add_ps(fjz0,tz);
1371
1372             }
1373
1374             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1375             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1376             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1377             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1378
1379             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1380
1381             /* Inner loop uses 147 flops */
1382         }
1383
1384         /* End of innermost loop */
1385
1386         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1387                                               f+i_coord_offset,fshift+i_shift_offset);
1388
1389         /* Increment number of inner iterations */
1390         inneriter                  += j_index_end - j_index_start;
1391
1392         /* Outer loop uses 24 flops */
1393     }
1394
1395     /* Increment number of outer iterations */
1396     outeriter        += nri;
1397
1398     /* Update outer/inner flops */
1399
1400     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);
1401 }