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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  99     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 106     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 107     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 108     real             rswitch_scalar,d_scalar;
 109     __m128           dummy_mask,cutoff_mask;
 110     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 111     __m128           one     = _mm_set1_ps(1.0);
 112     __m128           two     = _mm_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm_set1_ps(fr->ic->c_rf);
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 136     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 137     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 141     rcutoff_scalar   = fr->rcoulomb;
 142     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 143     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 144
 145     rswitch_scalar   = fr->rvdw_switch;
 146     rswitch          = _mm_set1_ps(rswitch_scalar);
 147     /* Setup switch parameters */
 148     d_scalar         = rcutoff_scalar-rswitch_scalar;
 149     d                = _mm_set1_ps(d_scalar);
 150     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 151     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 152     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 153     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 154     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 155     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 156
 157     /* Avoid stupid compiler warnings */
 158     jnrA = jnrB = jnrC = jnrD = 0;
 159     j_coord_offsetA = 0;
 160     j_coord_offsetB = 0;
 161     j_coord_offsetC = 0;
 162     j_coord_offsetD = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     for(iidx=0;iidx<4*DIM;iidx++)
 168     {
 169         scratch[iidx] = 0.0;
 170     }
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 189
 190         fix0             = _mm_setzero_ps();
 191         fiy0             = _mm_setzero_ps();
 192         fiz0             = _mm_setzero_ps();
 193         fix1             = _mm_setzero_ps();
 194         fiy1             = _mm_setzero_ps();
 195         fiz1             = _mm_setzero_ps();
 196         fix2             = _mm_setzero_ps();
 197         fiy2             = _mm_setzero_ps();
 198         fiz2             = _mm_setzero_ps();
 199         fix3             = _mm_setzero_ps();
 200         fiy3             = _mm_setzero_ps();
 201         fiz3             = _mm_setzero_ps();
 202
 203         /* Reset potential sums */
 204         velecsum         = _mm_setzero_ps();
 205         vvdwsum          = _mm_setzero_ps();
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 209         {
 210
 211             /* Get j neighbor index, and coordinate index */
 212             jnrA             = jjnr[jidx];
 213             jnrB             = jjnr[jidx+1];
 214             jnrC             = jjnr[jidx+2];
 215             jnrD             = jjnr[jidx+3];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218             j_coord_offsetC  = DIM*jnrC;
 219             j_coord_offsetD  = DIM*jnrD;
 220
 221             /* load j atom coordinates */
 222             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 223                                               x+j_coord_offsetC,x+j_coord_offsetD,
 224                                               &jx0,&jy0,&jz0);
 225
 226             /* Calculate displacement vector */
 227             dx00             = _mm_sub_ps(ix0,jx0);
 228             dy00             = _mm_sub_ps(iy0,jy0);
 229             dz00             = _mm_sub_ps(iz0,jz0);
 230             dx10             = _mm_sub_ps(ix1,jx0);
 231             dy10             = _mm_sub_ps(iy1,jy0);
 232             dz10             = _mm_sub_ps(iz1,jz0);
 233             dx20             = _mm_sub_ps(ix2,jx0);
 234             dy20             = _mm_sub_ps(iy2,jy0);
 235             dz20             = _mm_sub_ps(iz2,jz0);
 236             dx30             = _mm_sub_ps(ix3,jx0);
 237             dy30             = _mm_sub_ps(iy3,jy0);
 238             dz30             = _mm_sub_ps(iz3,jz0);
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 242             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 243             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 244             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 245
 246             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 247             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 248             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 249             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 250
 251             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 252             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 253             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 254             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 255
 256             /* Load parameters for j particles */
 257             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 258                                                               charge+jnrC+0,charge+jnrD+0);
 259             vdwjidx0A        = 2*vdwtype[jnrA+0];
 260             vdwjidx0B        = 2*vdwtype[jnrB+0];
 261             vdwjidx0C        = 2*vdwtype[jnrC+0];
 262             vdwjidx0D        = 2*vdwtype[jnrD+0];
 263
 264             fjx0             = _mm_setzero_ps();
 265             fjy0             = _mm_setzero_ps();
 266             fjz0             = _mm_setzero_ps();
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             if (gmx_mm_any_lt(rsq00,rcutoff2))
 273             {
 274
 275             r00              = _mm_mul_ps(rsq00,rinv00);
 276
 277             /* Compute parameters for interactions between i and j atoms */
 278             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 279                                          vdwparam+vdwioffset0+vdwjidx0B,
 280                                          vdwparam+vdwioffset0+vdwjidx0C,
 281                                          vdwparam+vdwioffset0+vdwjidx0D,
 282                                          &c6_00,&c12_00);
 283
 284             /* LENNARD-JONES DISPERSION/REPULSION */
 285
 286             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 287             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 288             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 289             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 290             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 291
 292             d                = _mm_sub_ps(r00,rswitch);
 293             d                = _mm_max_ps(d,_mm_setzero_ps());
 294             d2               = _mm_mul_ps(d,d);
 295             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)))))));
 296
 297             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 298
 299             /* Evaluate switch function */
 300             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 301             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 302             vvdw             = _mm_mul_ps(vvdw,sw);
 303             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 307             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 308
 309             fscal            = fvdw;
 310
 311             fscal            = _mm_and_ps(fscal,cutoff_mask);
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_ps(fscal,dx00);
 315             ty               = _mm_mul_ps(fscal,dy00);
 316             tz               = _mm_mul_ps(fscal,dz00);
 317
 318             /* Update vectorial force */
 319             fix0             = _mm_add_ps(fix0,tx);
 320             fiy0             = _mm_add_ps(fiy0,ty);
 321             fiz0             = _mm_add_ps(fiz0,tz);
 322
 323             fjx0             = _mm_add_ps(fjx0,tx);
 324             fjy0             = _mm_add_ps(fjy0,ty);
 325             fjz0             = _mm_add_ps(fjz0,tz);
 326
 327             }
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             if (gmx_mm_any_lt(rsq10,rcutoff2))
 334             {
 335
 336             /* Compute parameters for interactions between i and j atoms */
 337             qq10             = _mm_mul_ps(iq1,jq0);
 338
 339             /* REACTION-FIELD ELECTROSTATICS */
 340             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 341             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 342
 343             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 344
 345             /* Update potential sum for this i atom from the interaction with this j atom. */
 346             velec            = _mm_and_ps(velec,cutoff_mask);
 347             velecsum         = _mm_add_ps(velecsum,velec);
 348
 349             fscal            = felec;
 350
 351             fscal            = _mm_and_ps(fscal,cutoff_mask);
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = _mm_mul_ps(fscal,dx10);
 355             ty               = _mm_mul_ps(fscal,dy10);
 356             tz               = _mm_mul_ps(fscal,dz10);
 357
 358             /* Update vectorial force */
 359             fix1             = _mm_add_ps(fix1,tx);
 360             fiy1             = _mm_add_ps(fiy1,ty);
 361             fiz1             = _mm_add_ps(fiz1,tz);
 362
 363             fjx0             = _mm_add_ps(fjx0,tx);
 364             fjy0             = _mm_add_ps(fjy0,ty);
 365             fjz0             = _mm_add_ps(fjz0,tz);
 366
 367             }
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             if (gmx_mm_any_lt(rsq20,rcutoff2))
 374             {
 375
 376             /* Compute parameters for interactions between i and j atoms */
 377             qq20             = _mm_mul_ps(iq2,jq0);
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 381             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 382
 383             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _mm_and_ps(velec,cutoff_mask);
 387             velecsum         = _mm_add_ps(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             fscal            = _mm_and_ps(fscal,cutoff_mask);
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm_mul_ps(fscal,dx20);
 395             ty               = _mm_mul_ps(fscal,dy20);
 396             tz               = _mm_mul_ps(fscal,dz20);
 397
 398             /* Update vectorial force */
 399             fix2             = _mm_add_ps(fix2,tx);
 400             fiy2             = _mm_add_ps(fiy2,ty);
 401             fiz2             = _mm_add_ps(fiz2,tz);
 402
 403             fjx0             = _mm_add_ps(fjx0,tx);
 404             fjy0             = _mm_add_ps(fjy0,ty);
 405             fjz0             = _mm_add_ps(fjz0,tz);
 406
 407             }
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             if (gmx_mm_any_lt(rsq30,rcutoff2))
 414             {
 415
 416             /* Compute parameters for interactions between i and j atoms */
 417             qq30             = _mm_mul_ps(iq3,jq0);
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 421             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 422
 423             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velec            = _mm_and_ps(velec,cutoff_mask);
 427             velecsum         = _mm_add_ps(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             fscal            = _mm_and_ps(fscal,cutoff_mask);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm_mul_ps(fscal,dx30);
 435             ty               = _mm_mul_ps(fscal,dy30);
 436             tz               = _mm_mul_ps(fscal,dz30);
 437
 438             /* Update vectorial force */
 439             fix3             = _mm_add_ps(fix3,tx);
 440             fiy3             = _mm_add_ps(fiy3,ty);
 441             fiz3             = _mm_add_ps(fiz3,tz);
 442
 443             fjx0             = _mm_add_ps(fjx0,tx);
 444             fjy0             = _mm_add_ps(fjy0,ty);
 445             fjz0             = _mm_add_ps(fjz0,tz);
 446
 447             }
 448
 449             fjptrA             = f+j_coord_offsetA;
 450             fjptrB             = f+j_coord_offsetB;
 451             fjptrC             = f+j_coord_offsetC;
 452             fjptrD             = f+j_coord_offsetD;
 453
 454             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 455
 456             /* Inner loop uses 167 flops */
 457         }
 458
 459         if(jidx<j_index_end)
 460         {
 461
 462             /* Get j neighbor index, and coordinate index */
 463             jnrlistA         = jjnr[jidx];
 464             jnrlistB         = jjnr[jidx+1];
 465             jnrlistC         = jjnr[jidx+2];
 466             jnrlistD         = jjnr[jidx+3];
 467             /* Sign of each element will be negative for non-real atoms.
 468              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 469              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 470              */
 471             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 472             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 473             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 474             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 475             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 476             j_coord_offsetA  = DIM*jnrA;
 477             j_coord_offsetB  = DIM*jnrB;
 478             j_coord_offsetC  = DIM*jnrC;
 479             j_coord_offsetD  = DIM*jnrD;
 480
 481             /* load j atom coordinates */
 482             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 483                                               x+j_coord_offsetC,x+j_coord_offsetD,
 484                                               &jx0,&jy0,&jz0);
 485
 486             /* Calculate displacement vector */
 487             dx00             = _mm_sub_ps(ix0,jx0);
 488             dy00             = _mm_sub_ps(iy0,jy0);
 489             dz00             = _mm_sub_ps(iz0,jz0);
 490             dx10             = _mm_sub_ps(ix1,jx0);
 491             dy10             = _mm_sub_ps(iy1,jy0);
 492             dz10             = _mm_sub_ps(iz1,jz0);
 493             dx20             = _mm_sub_ps(ix2,jx0);
 494             dy20             = _mm_sub_ps(iy2,jy0);
 495             dz20             = _mm_sub_ps(iz2,jz0);
 496             dx30             = _mm_sub_ps(ix3,jx0);
 497             dy30             = _mm_sub_ps(iy3,jy0);
 498             dz30             = _mm_sub_ps(iz3,jz0);
 499
 500             /* Calculate squared distance and things based on it */
 501             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 502             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 503             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 504             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 505
 506             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 507             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 508             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 509             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 510
 511             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 512             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 513             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 514             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 515
 516             /* Load parameters for j particles */
 517             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 518                                                               charge+jnrC+0,charge+jnrD+0);
 519             vdwjidx0A        = 2*vdwtype[jnrA+0];
 520             vdwjidx0B        = 2*vdwtype[jnrB+0];
 521             vdwjidx0C        = 2*vdwtype[jnrC+0];
 522             vdwjidx0D        = 2*vdwtype[jnrD+0];
 523
 524             fjx0             = _mm_setzero_ps();
 525             fjy0             = _mm_setzero_ps();
 526             fjz0             = _mm_setzero_ps();
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (gmx_mm_any_lt(rsq00,rcutoff2))
 533             {
 534
 535             r00              = _mm_mul_ps(rsq00,rinv00);
 536             r00              = _mm_andnot_ps(dummy_mask,r00);
 537
 538             /* Compute parameters for interactions between i and j atoms */
 539             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 540                                          vdwparam+vdwioffset0+vdwjidx0B,
 541                                          vdwparam+vdwioffset0+vdwjidx0C,
 542                                          vdwparam+vdwioffset0+vdwjidx0D,
 543                                          &c6_00,&c12_00);
 544
 545             /* LENNARD-JONES DISPERSION/REPULSION */
 546
 547             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 548             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 549             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 550             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 551             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 552
 553             d                = _mm_sub_ps(r00,rswitch);
 554             d                = _mm_max_ps(d,_mm_setzero_ps());
 555             d2               = _mm_mul_ps(d,d);
 556             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)))))));
 557
 558             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 559
 560             /* Evaluate switch function */
 561             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 562             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 563             vvdw             = _mm_mul_ps(vvdw,sw);
 564             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 568             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 569             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 570
 571             fscal            = fvdw;
 572
 573             fscal            = _mm_and_ps(fscal,cutoff_mask);
 574
 575             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 576
 577             /* Calculate temporary vectorial force */
 578             tx               = _mm_mul_ps(fscal,dx00);
 579             ty               = _mm_mul_ps(fscal,dy00);
 580             tz               = _mm_mul_ps(fscal,dz00);
 581
 582             /* Update vectorial force */
 583             fix0             = _mm_add_ps(fix0,tx);
 584             fiy0             = _mm_add_ps(fiy0,ty);
 585             fiz0             = _mm_add_ps(fiz0,tz);
 586
 587             fjx0             = _mm_add_ps(fjx0,tx);
 588             fjy0             = _mm_add_ps(fjy0,ty);
 589             fjz0             = _mm_add_ps(fjz0,tz);
 590
 591             }
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             if (gmx_mm_any_lt(rsq10,rcutoff2))
 598             {
 599
 600             /* Compute parameters for interactions between i and j atoms */
 601             qq10             = _mm_mul_ps(iq1,jq0);
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 605             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 606
 607             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _mm_and_ps(velec,cutoff_mask);
 611             velec            = _mm_andnot_ps(dummy_mask,velec);
 612             velecsum         = _mm_add_ps(velecsum,velec);
 613
 614             fscal            = felec;
 615
 616             fscal            = _mm_and_ps(fscal,cutoff_mask);
 617
 618             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = _mm_mul_ps(fscal,dx10);
 622             ty               = _mm_mul_ps(fscal,dy10);
 623             tz               = _mm_mul_ps(fscal,dz10);
 624
 625             /* Update vectorial force */
 626             fix1             = _mm_add_ps(fix1,tx);
 627             fiy1             = _mm_add_ps(fiy1,ty);
 628             fiz1             = _mm_add_ps(fiz1,tz);
 629
 630             fjx0             = _mm_add_ps(fjx0,tx);
 631             fjy0             = _mm_add_ps(fjy0,ty);
 632             fjz0             = _mm_add_ps(fjz0,tz);
 633
 634             }
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             if (gmx_mm_any_lt(rsq20,rcutoff2))
 641             {
 642
 643             /* Compute parameters for interactions between i and j atoms */
 644             qq20             = _mm_mul_ps(iq2,jq0);
 645
 646             /* REACTION-FIELD ELECTROSTATICS */
 647             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 648             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 649
 650             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 651
 652             /* Update potential sum for this i atom from the interaction with this j atom. */
 653             velec            = _mm_and_ps(velec,cutoff_mask);
 654             velec            = _mm_andnot_ps(dummy_mask,velec);
 655             velecsum         = _mm_add_ps(velecsum,velec);
 656
 657             fscal            = felec;
 658
 659             fscal            = _mm_and_ps(fscal,cutoff_mask);
 660
 661             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = _mm_mul_ps(fscal,dx20);
 665             ty               = _mm_mul_ps(fscal,dy20);
 666             tz               = _mm_mul_ps(fscal,dz20);
 667
 668             /* Update vectorial force */
 669             fix2             = _mm_add_ps(fix2,tx);
 670             fiy2             = _mm_add_ps(fiy2,ty);
 671             fiz2             = _mm_add_ps(fiz2,tz);
 672
 673             fjx0             = _mm_add_ps(fjx0,tx);
 674             fjy0             = _mm_add_ps(fjy0,ty);
 675             fjz0             = _mm_add_ps(fjz0,tz);
 676
 677             }
 678
 679             /**************************
 680              * CALCULATE INTERACTIONS *
 681              **************************/
 682
 683             if (gmx_mm_any_lt(rsq30,rcutoff2))
 684             {
 685
 686             /* Compute parameters for interactions between i and j atoms */
 687             qq30             = _mm_mul_ps(iq3,jq0);
 688
 689             /* REACTION-FIELD ELECTROSTATICS */
 690             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 691             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 692
 693             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 694
 695             /* Update potential sum for this i atom from the interaction with this j atom. */
 696             velec            = _mm_and_ps(velec,cutoff_mask);
 697             velec            = _mm_andnot_ps(dummy_mask,velec);
 698             velecsum         = _mm_add_ps(velecsum,velec);
 699
 700             fscal            = felec;
 701
 702             fscal            = _mm_and_ps(fscal,cutoff_mask);
 703
 704             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 705
 706             /* Calculate temporary vectorial force */
 707             tx               = _mm_mul_ps(fscal,dx30);
 708             ty               = _mm_mul_ps(fscal,dy30);
 709             tz               = _mm_mul_ps(fscal,dz30);
 710
 711             /* Update vectorial force */
 712             fix3             = _mm_add_ps(fix3,tx);
 713             fiy3             = _mm_add_ps(fiy3,ty);
 714             fiz3             = _mm_add_ps(fiz3,tz);
 715
 716             fjx0             = _mm_add_ps(fjx0,tx);
 717             fjy0             = _mm_add_ps(fjy0,ty);
 718             fjz0             = _mm_add_ps(fjz0,tz);
 719
 720             }
 721
 722             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 723             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 724             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 725             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 726
 727             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 728
 729             /* Inner loop uses 168 flops */
 730         }
 731
 732         /* End of innermost loop */
 733
 734         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 735                                               f+i_coord_offset,fshift+i_shift_offset);
 736
 737         ggid                        = gid[iidx];
 738         /* Update potential energies */
 739         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 740         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 741
 742         /* Increment number of inner iterations */
 743         inneriter                  += j_index_end - j_index_start;
 744
 745         /* Outer loop uses 26 flops */
 746     }
 747
 748     /* Increment number of outer iterations */
 749     outeriter        += nri;
 750
 751     /* Update outer/inner flops */
 752
 753     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 754 }
 755 /*
 756  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 757  * Electrostatics interaction: ReactionField
 758  * VdW interaction:            LennardJones
 759  * Geometry:                   Water4-Particle
 760  * Calculate force/pot:        Force
 761  */
 762 void
 763 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 764                     (t_nblist                    * gmx_restrict       nlist,
 765                      rvec                        * gmx_restrict          xx,
 766                      rvec                        * gmx_restrict          ff,
 767                      t_forcerec                  * gmx_restrict          fr,
 768                      t_mdatoms                   * gmx_restrict     mdatoms,
 769                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 770                      t_nrnb                      * gmx_restrict        nrnb)
 771 {
 772     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 773      * just 0 for non-waters.
 774      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 775      * jnr indices corresponding to data put in the four positions in the SIMD register.
 776      */
 777     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 778     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 779     int              jnrA,jnrB,jnrC,jnrD;
 780     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 781     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 782     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 783     real             rcutoff_scalar;
 784     real             *shiftvec,*fshift,*x,*f;
 785     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 786     real             scratch[4*DIM];
 787     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 788     int              vdwioffset0;
 789     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 790     int              vdwioffset1;
 791     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 792     int              vdwioffset2;
 793     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 794     int              vdwioffset3;
 795     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 796     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 797     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 798     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 799     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 800     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 801     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 802     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 803     real             *charge;
 804     int              nvdwtype;
 805     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 806     int              *vdwtype;
 807     real             *vdwparam;
 808     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 809     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 810     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 811     real             rswitch_scalar,d_scalar;
 812     __m128           dummy_mask,cutoff_mask;
 813     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 814     __m128           one     = _mm_set1_ps(1.0);
 815     __m128           two     = _mm_set1_ps(2.0);
 816     x                = xx[0];
 817     f                = ff[0];
 818
 819     nri              = nlist->nri;
 820     iinr             = nlist->iinr;
 821     jindex           = nlist->jindex;
 822     jjnr             = nlist->jjnr;
 823     shiftidx         = nlist->shift;
 824     gid              = nlist->gid;
 825     shiftvec         = fr->shift_vec[0];
 826     fshift           = fr->fshift[0];
 827     facel            = _mm_set1_ps(fr->epsfac);
 828     charge           = mdatoms->chargeA;
 829     krf              = _mm_set1_ps(fr->ic->k_rf);
 830     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 831     crf              = _mm_set1_ps(fr->ic->c_rf);
 832     nvdwtype         = fr->ntype;
 833     vdwparam         = fr->nbfp;
 834     vdwtype          = mdatoms->typeA;
 835
 836     /* Setup water-specific parameters */
 837     inr              = nlist->iinr[0];
 838     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 839     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 840     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 841     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 842
 843     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 844     rcutoff_scalar   = fr->rcoulomb;
 845     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 846     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 847
 848     rswitch_scalar   = fr->rvdw_switch;
 849     rswitch          = _mm_set1_ps(rswitch_scalar);
 850     /* Setup switch parameters */
 851     d_scalar         = rcutoff_scalar-rswitch_scalar;
 852     d                = _mm_set1_ps(d_scalar);
 853     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 854     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 855     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 856     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 857     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 858     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 859
 860     /* Avoid stupid compiler warnings */
 861     jnrA = jnrB = jnrC = jnrD = 0;
 862     j_coord_offsetA = 0;
 863     j_coord_offsetB = 0;
 864     j_coord_offsetC = 0;
 865     j_coord_offsetD = 0;
 866
 867     outeriter        = 0;
 868     inneriter        = 0;
 869
 870     for(iidx=0;iidx<4*DIM;iidx++)
 871     {
 872         scratch[iidx] = 0.0;
 873     }
 874
 875     /* Start outer loop over neighborlists */
 876     for(iidx=0; iidx<nri; iidx++)
 877     {
 878         /* Load shift vector for this list */
 879         i_shift_offset   = DIM*shiftidx[iidx];
 880
 881         /* Load limits for loop over neighbors */
 882         j_index_start    = jindex[iidx];
 883         j_index_end      = jindex[iidx+1];
 884
 885         /* Get outer coordinate index */
 886         inr              = iinr[iidx];
 887         i_coord_offset   = DIM*inr;
 888
 889         /* Load i particle coords and add shift vector */
 890         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 891                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 892
 893         fix0             = _mm_setzero_ps();
 894         fiy0             = _mm_setzero_ps();
 895         fiz0             = _mm_setzero_ps();
 896         fix1             = _mm_setzero_ps();
 897         fiy1             = _mm_setzero_ps();
 898         fiz1             = _mm_setzero_ps();
 899         fix2             = _mm_setzero_ps();
 900         fiy2             = _mm_setzero_ps();
 901         fiz2             = _mm_setzero_ps();
 902         fix3             = _mm_setzero_ps();
 903         fiy3             = _mm_setzero_ps();
 904         fiz3             = _mm_setzero_ps();
 905
 906         /* Start inner kernel loop */
 907         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 908         {
 909
 910             /* Get j neighbor index, and coordinate index */
 911             jnrA             = jjnr[jidx];
 912             jnrB             = jjnr[jidx+1];
 913             jnrC             = jjnr[jidx+2];
 914             jnrD             = jjnr[jidx+3];
 915             j_coord_offsetA  = DIM*jnrA;
 916             j_coord_offsetB  = DIM*jnrB;
 917             j_coord_offsetC  = DIM*jnrC;
 918             j_coord_offsetD  = DIM*jnrD;
 919
 920             /* load j atom coordinates */
 921             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 922                                               x+j_coord_offsetC,x+j_coord_offsetD,
 923                                               &jx0,&jy0,&jz0);
 924
 925             /* Calculate displacement vector */
 926             dx00             = _mm_sub_ps(ix0,jx0);
 927             dy00             = _mm_sub_ps(iy0,jy0);
 928             dz00             = _mm_sub_ps(iz0,jz0);
 929             dx10             = _mm_sub_ps(ix1,jx0);
 930             dy10             = _mm_sub_ps(iy1,jy0);
 931             dz10             = _mm_sub_ps(iz1,jz0);
 932             dx20             = _mm_sub_ps(ix2,jx0);
 933             dy20             = _mm_sub_ps(iy2,jy0);
 934             dz20             = _mm_sub_ps(iz2,jz0);
 935             dx30             = _mm_sub_ps(ix3,jx0);
 936             dy30             = _mm_sub_ps(iy3,jy0);
 937             dz30             = _mm_sub_ps(iz3,jz0);
 938
 939             /* Calculate squared distance and things based on it */
 940             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 941             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 942             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 943             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 944
 945             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 946             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 947             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 948             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 949
 950             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 951             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 952             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 953             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 954
 955             /* Load parameters for j particles */
 956             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 957                                                               charge+jnrC+0,charge+jnrD+0);
 958             vdwjidx0A        = 2*vdwtype[jnrA+0];
 959             vdwjidx0B        = 2*vdwtype[jnrB+0];
 960             vdwjidx0C        = 2*vdwtype[jnrC+0];
 961             vdwjidx0D        = 2*vdwtype[jnrD+0];
 962
 963             fjx0             = _mm_setzero_ps();
 964             fjy0             = _mm_setzero_ps();
 965             fjz0             = _mm_setzero_ps();
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (gmx_mm_any_lt(rsq00,rcutoff2))
 972             {
 973
 974             r00              = _mm_mul_ps(rsq00,rinv00);
 975
 976             /* Compute parameters for interactions between i and j atoms */
 977             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 978                                          vdwparam+vdwioffset0+vdwjidx0B,
 979                                          vdwparam+vdwioffset0+vdwjidx0C,
 980                                          vdwparam+vdwioffset0+vdwjidx0D,
 981                                          &c6_00,&c12_00);
 982
 983             /* LENNARD-JONES DISPERSION/REPULSION */
 984
 985             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 986             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 987             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 988             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 989             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 990
 991             d                = _mm_sub_ps(r00,rswitch);
 992             d                = _mm_max_ps(d,_mm_setzero_ps());
 993             d2               = _mm_mul_ps(d,d);
 994             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)))))));
 995
 996             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 997
 998             /* Evaluate switch function */
 999             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1000             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1001             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1002
1003             fscal            = fvdw;
1004
1005             fscal            = _mm_and_ps(fscal,cutoff_mask);
1006
1007             /* Calculate temporary vectorial force */
1008             tx               = _mm_mul_ps(fscal,dx00);
1009             ty               = _mm_mul_ps(fscal,dy00);
1010             tz               = _mm_mul_ps(fscal,dz00);
1011
1012             /* Update vectorial force */
1013             fix0             = _mm_add_ps(fix0,tx);
1014             fiy0             = _mm_add_ps(fiy0,ty);
1015             fiz0             = _mm_add_ps(fiz0,tz);
1016
1017             fjx0             = _mm_add_ps(fjx0,tx);
1018             fjy0             = _mm_add_ps(fjy0,ty);
1019             fjz0             = _mm_add_ps(fjz0,tz);
1020
1021             }
1022
1023             /**************************
1024              * CALCULATE INTERACTIONS *
1025              **************************/
1026
1027             if (gmx_mm_any_lt(rsq10,rcutoff2))
1028             {
1029
1030             /* Compute parameters for interactions between i and j atoms */
1031             qq10             = _mm_mul_ps(iq1,jq0);
1032
1033             /* REACTION-FIELD ELECTROSTATICS */
1034             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1035
1036             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1037
1038             fscal            = felec;
1039
1040             fscal            = _mm_and_ps(fscal,cutoff_mask);
1041
1042             /* Calculate temporary vectorial force */
1043             tx               = _mm_mul_ps(fscal,dx10);
1044             ty               = _mm_mul_ps(fscal,dy10);
1045             tz               = _mm_mul_ps(fscal,dz10);
1046
1047             /* Update vectorial force */
1048             fix1             = _mm_add_ps(fix1,tx);
1049             fiy1             = _mm_add_ps(fiy1,ty);
1050             fiz1             = _mm_add_ps(fiz1,tz);
1051
1052             fjx0             = _mm_add_ps(fjx0,tx);
1053             fjy0             = _mm_add_ps(fjy0,ty);
1054             fjz0             = _mm_add_ps(fjz0,tz);
1055
1056             }
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             if (gmx_mm_any_lt(rsq20,rcutoff2))
1063             {
1064
1065             /* Compute parameters for interactions between i and j atoms */
1066             qq20             = _mm_mul_ps(iq2,jq0);
1067
1068             /* REACTION-FIELD ELECTROSTATICS */
1069             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1070
1071             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm_and_ps(fscal,cutoff_mask);
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = _mm_mul_ps(fscal,dx20);
1079             ty               = _mm_mul_ps(fscal,dy20);
1080             tz               = _mm_mul_ps(fscal,dz20);
1081
1082             /* Update vectorial force */
1083             fix2             = _mm_add_ps(fix2,tx);
1084             fiy2             = _mm_add_ps(fiy2,ty);
1085             fiz2             = _mm_add_ps(fiz2,tz);
1086
1087             fjx0             = _mm_add_ps(fjx0,tx);
1088             fjy0             = _mm_add_ps(fjy0,ty);
1089             fjz0             = _mm_add_ps(fjz0,tz);
1090
1091             }
1092
1093             /**************************
1094              * CALCULATE INTERACTIONS *
1095              **************************/
1096
1097             if (gmx_mm_any_lt(rsq30,rcutoff2))
1098             {
1099
1100             /* Compute parameters for interactions between i and j atoms */
1101             qq30             = _mm_mul_ps(iq3,jq0);
1102
1103             /* REACTION-FIELD ELECTROSTATICS */
1104             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1105
1106             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1107
1108             fscal            = felec;
1109
1110             fscal            = _mm_and_ps(fscal,cutoff_mask);
1111
1112             /* Calculate temporary vectorial force */
1113             tx               = _mm_mul_ps(fscal,dx30);
1114             ty               = _mm_mul_ps(fscal,dy30);
1115             tz               = _mm_mul_ps(fscal,dz30);
1116
1117             /* Update vectorial force */
1118             fix3             = _mm_add_ps(fix3,tx);
1119             fiy3             = _mm_add_ps(fiy3,ty);
1120             fiz3             = _mm_add_ps(fiz3,tz);
1121
1122             fjx0             = _mm_add_ps(fjx0,tx);
1123             fjy0             = _mm_add_ps(fjy0,ty);
1124             fjz0             = _mm_add_ps(fjz0,tz);
1125
1126             }
1127
1128             fjptrA             = f+j_coord_offsetA;
1129             fjptrB             = f+j_coord_offsetB;
1130             fjptrC             = f+j_coord_offsetC;
1131             fjptrD             = f+j_coord_offsetD;
1132
1133             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1134
1135             /* Inner loop uses 146 flops */
1136         }
1137
1138         if(jidx<j_index_end)
1139         {
1140
1141             /* Get j neighbor index, and coordinate index */
1142             jnrlistA         = jjnr[jidx];
1143             jnrlistB         = jjnr[jidx+1];
1144             jnrlistC         = jjnr[jidx+2];
1145             jnrlistD         = jjnr[jidx+3];
1146             /* Sign of each element will be negative for non-real atoms.
1147              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1148              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1149              */
1150             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1151             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1152             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1153             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1154             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1155             j_coord_offsetA  = DIM*jnrA;
1156             j_coord_offsetB  = DIM*jnrB;
1157             j_coord_offsetC  = DIM*jnrC;
1158             j_coord_offsetD  = DIM*jnrD;
1159
1160             /* load j atom coordinates */
1161             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1162                                               x+j_coord_offsetC,x+j_coord_offsetD,
1163                                               &jx0,&jy0,&jz0);
1164
1165             /* Calculate displacement vector */
1166             dx00             = _mm_sub_ps(ix0,jx0);
1167             dy00             = _mm_sub_ps(iy0,jy0);
1168             dz00             = _mm_sub_ps(iz0,jz0);
1169             dx10             = _mm_sub_ps(ix1,jx0);
1170             dy10             = _mm_sub_ps(iy1,jy0);
1171             dz10             = _mm_sub_ps(iz1,jz0);
1172             dx20             = _mm_sub_ps(ix2,jx0);
1173             dy20             = _mm_sub_ps(iy2,jy0);
1174             dz20             = _mm_sub_ps(iz2,jz0);
1175             dx30             = _mm_sub_ps(ix3,jx0);
1176             dy30             = _mm_sub_ps(iy3,jy0);
1177             dz30             = _mm_sub_ps(iz3,jz0);
1178
1179             /* Calculate squared distance and things based on it */
1180             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1181             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1182             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1183             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1184
1185             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1186             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1187             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1188             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1189
1190             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1191             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1192             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1193             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1194
1195             /* Load parameters for j particles */
1196             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1197                                                               charge+jnrC+0,charge+jnrD+0);
1198             vdwjidx0A        = 2*vdwtype[jnrA+0];
1199             vdwjidx0B        = 2*vdwtype[jnrB+0];
1200             vdwjidx0C        = 2*vdwtype[jnrC+0];
1201             vdwjidx0D        = 2*vdwtype[jnrD+0];
1202
1203             fjx0             = _mm_setzero_ps();
1204             fjy0             = _mm_setzero_ps();
1205             fjz0             = _mm_setzero_ps();
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             if (gmx_mm_any_lt(rsq00,rcutoff2))
1212             {
1213
1214             r00              = _mm_mul_ps(rsq00,rinv00);
1215             r00              = _mm_andnot_ps(dummy_mask,r00);
1216
1217             /* Compute parameters for interactions between i and j atoms */
1218             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1219                                          vdwparam+vdwioffset0+vdwjidx0B,
1220                                          vdwparam+vdwioffset0+vdwjidx0C,
1221                                          vdwparam+vdwioffset0+vdwjidx0D,
1222                                          &c6_00,&c12_00);
1223
1224             /* LENNARD-JONES DISPERSION/REPULSION */
1225
1226             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1227             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1228             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1229             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1230             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1231
1232             d                = _mm_sub_ps(r00,rswitch);
1233             d                = _mm_max_ps(d,_mm_setzero_ps());
1234             d2               = _mm_mul_ps(d,d);
1235             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)))))));
1236
1237             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1238
1239             /* Evaluate switch function */
1240             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1241             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1242             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1243
1244             fscal            = fvdw;
1245
1246             fscal            = _mm_and_ps(fscal,cutoff_mask);
1247
1248             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1249
1250             /* Calculate temporary vectorial force */
1251             tx               = _mm_mul_ps(fscal,dx00);
1252             ty               = _mm_mul_ps(fscal,dy00);
1253             tz               = _mm_mul_ps(fscal,dz00);
1254
1255             /* Update vectorial force */
1256             fix0             = _mm_add_ps(fix0,tx);
1257             fiy0             = _mm_add_ps(fiy0,ty);
1258             fiz0             = _mm_add_ps(fiz0,tz);
1259
1260             fjx0             = _mm_add_ps(fjx0,tx);
1261             fjy0             = _mm_add_ps(fjy0,ty);
1262             fjz0             = _mm_add_ps(fjz0,tz);
1263
1264             }
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             if (gmx_mm_any_lt(rsq10,rcutoff2))
1271             {
1272
1273             /* Compute parameters for interactions between i and j atoms */
1274             qq10             = _mm_mul_ps(iq1,jq0);
1275
1276             /* REACTION-FIELD ELECTROSTATICS */
1277             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1278
1279             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1280
1281             fscal            = felec;
1282
1283             fscal            = _mm_and_ps(fscal,cutoff_mask);
1284
1285             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1286
1287             /* Calculate temporary vectorial force */
1288             tx               = _mm_mul_ps(fscal,dx10);
1289             ty               = _mm_mul_ps(fscal,dy10);
1290             tz               = _mm_mul_ps(fscal,dz10);
1291
1292             /* Update vectorial force */
1293             fix1             = _mm_add_ps(fix1,tx);
1294             fiy1             = _mm_add_ps(fiy1,ty);
1295             fiz1             = _mm_add_ps(fiz1,tz);
1296
1297             fjx0             = _mm_add_ps(fjx0,tx);
1298             fjy0             = _mm_add_ps(fjy0,ty);
1299             fjz0             = _mm_add_ps(fjz0,tz);
1300
1301             }
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             if (gmx_mm_any_lt(rsq20,rcutoff2))
1308             {
1309
1310             /* Compute parameters for interactions between i and j atoms */
1311             qq20             = _mm_mul_ps(iq2,jq0);
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1315
1316             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1317
1318             fscal            = felec;
1319
1320             fscal            = _mm_and_ps(fscal,cutoff_mask);
1321
1322             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1323
1324             /* Calculate temporary vectorial force */
1325             tx               = _mm_mul_ps(fscal,dx20);
1326             ty               = _mm_mul_ps(fscal,dy20);
1327             tz               = _mm_mul_ps(fscal,dz20);
1328
1329             /* Update vectorial force */
1330             fix2             = _mm_add_ps(fix2,tx);
1331             fiy2             = _mm_add_ps(fiy2,ty);
1332             fiz2             = _mm_add_ps(fiz2,tz);
1333
1334             fjx0             = _mm_add_ps(fjx0,tx);
1335             fjy0             = _mm_add_ps(fjy0,ty);
1336             fjz0             = _mm_add_ps(fjz0,tz);
1337
1338             }
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             if (gmx_mm_any_lt(rsq30,rcutoff2))
1345             {
1346
1347             /* Compute parameters for interactions between i and j atoms */
1348             qq30             = _mm_mul_ps(iq3,jq0);
1349
1350             /* REACTION-FIELD ELECTROSTATICS */
1351             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1352
1353             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1354
1355             fscal            = felec;
1356
1357             fscal            = _mm_and_ps(fscal,cutoff_mask);
1358
1359             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1360
1361             /* Calculate temporary vectorial force */
1362             tx               = _mm_mul_ps(fscal,dx30);
1363             ty               = _mm_mul_ps(fscal,dy30);
1364             tz               = _mm_mul_ps(fscal,dz30);
1365
1366             /* Update vectorial force */
1367             fix3             = _mm_add_ps(fix3,tx);
1368             fiy3             = _mm_add_ps(fiy3,ty);
1369             fiz3             = _mm_add_ps(fiz3,tz);
1370
1371             fjx0             = _mm_add_ps(fjx0,tx);
1372             fjy0             = _mm_add_ps(fjy0,ty);
1373             fjz0             = _mm_add_ps(fjz0,tz);
1374
1375             }
1376
1377             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1378             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1379             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1380             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1381
1382             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1383
1384             /* Inner loop uses 147 flops */
1385         }
1386
1387         /* End of innermost loop */
1388
1389         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1390                                               f+i_coord_offset,fshift+i_shift_offset);
1391
1392         /* Increment number of inner iterations */
1393         inneriter                  += j_index_end - j_index_start;
1394
1395         /* Outer loop uses 24 flops */
1396     }
1397
1398     /* Increment number of outer iterations */
1399     outeriter        += nri;
1400
1401     /* Update outer/inner flops */
1402
1403     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);
1404 }