src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_sse4_1_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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  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->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     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 133     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 134     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 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->rcoulomb;
 139     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 140     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 141
 142     rswitch_scalar   = fr->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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 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
 197         /* Reset potential sums */
 198         velecsum         = _mm_setzero_ps();
 199         vvdwsum          = _mm_setzero_ps();
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             jnrC             = jjnr[jidx+2];
 209             jnrD             = jjnr[jidx+3];
 210             j_coord_offsetA  = DIM*jnrA;
 211             j_coord_offsetB  = DIM*jnrB;
 212             j_coord_offsetC  = DIM*jnrC;
 213             j_coord_offsetD  = DIM*jnrD;
 214
 215             /* load j atom coordinates */
 216             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 217                                               x+j_coord_offsetC,x+j_coord_offsetD,
 218                                               &jx0,&jy0,&jz0);
 219
 220             /* Calculate displacement vector */
 221             dx00             = _mm_sub_ps(ix0,jx0);
 222             dy00             = _mm_sub_ps(iy0,jy0);
 223             dz00             = _mm_sub_ps(iz0,jz0);
 224             dx10             = _mm_sub_ps(ix1,jx0);
 225             dy10             = _mm_sub_ps(iy1,jy0);
 226             dz10             = _mm_sub_ps(iz1,jz0);
 227             dx20             = _mm_sub_ps(ix2,jx0);
 228             dy20             = _mm_sub_ps(iy2,jy0);
 229             dz20             = _mm_sub_ps(iz2,jz0);
 230
 231             /* Calculate squared distance and things based on it */
 232             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 233             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 234             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 235
 236             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 237             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 238             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 239
 240             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 241             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 242             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 243
 244             /* Load parameters for j particles */
 245             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 246                                                               charge+jnrC+0,charge+jnrD+0);
 247             vdwjidx0A        = 2*vdwtype[jnrA+0];
 248             vdwjidx0B        = 2*vdwtype[jnrB+0];
 249             vdwjidx0C        = 2*vdwtype[jnrC+0];
 250             vdwjidx0D        = 2*vdwtype[jnrD+0];
 251
 252             fjx0             = _mm_setzero_ps();
 253             fjy0             = _mm_setzero_ps();
 254             fjz0             = _mm_setzero_ps();
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             if (gmx_mm_any_lt(rsq00,rcutoff2))
 261             {
 262
 263             r00              = _mm_mul_ps(rsq00,rinv00);
 264
 265             /* Compute parameters for interactions between i and j atoms */
 266             qq00             = _mm_mul_ps(iq0,jq0);
 267             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 268                                          vdwparam+vdwioffset0+vdwjidx0B,
 269                                          vdwparam+vdwioffset0+vdwjidx0C,
 270                                          vdwparam+vdwioffset0+vdwjidx0D,
 271                                          &c6_00,&c12_00);
 272
 273             /* REACTION-FIELD ELECTROSTATICS */
 274             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 275             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 276
 277             /* LENNARD-JONES DISPERSION/REPULSION */
 278
 279             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 280             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 281             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 282             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 283             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 284
 285             d                = _mm_sub_ps(r00,rswitch);
 286             d                = _mm_max_ps(d,_mm_setzero_ps());
 287             d2               = _mm_mul_ps(d,d);
 288             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)))))));
 289
 290             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 291
 292             /* Evaluate switch function */
 293             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 294             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 295             vvdw             = _mm_mul_ps(vvdw,sw);
 296             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 297
 298             /* Update potential sum for this i atom from the interaction with this j atom. */
 299             velec            = _mm_and_ps(velec,cutoff_mask);
 300             velecsum         = _mm_add_ps(velecsum,velec);
 301             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 302             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 303
 304             fscal            = _mm_add_ps(felec,fvdw);
 305
 306             fscal            = _mm_and_ps(fscal,cutoff_mask);
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_ps(fscal,dx00);
 310             ty               = _mm_mul_ps(fscal,dy00);
 311             tz               = _mm_mul_ps(fscal,dz00);
 312
 313             /* Update vectorial force */
 314             fix0             = _mm_add_ps(fix0,tx);
 315             fiy0             = _mm_add_ps(fiy0,ty);
 316             fiz0             = _mm_add_ps(fiz0,tz);
 317
 318             fjx0             = _mm_add_ps(fjx0,tx);
 319             fjy0             = _mm_add_ps(fjy0,ty);
 320             fjz0             = _mm_add_ps(fjz0,tz);
 321
 322             }
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             if (gmx_mm_any_lt(rsq10,rcutoff2))
 329             {
 330
 331             /* Compute parameters for interactions between i and j atoms */
 332             qq10             = _mm_mul_ps(iq1,jq0);
 333
 334             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 336             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 337
 338             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velec            = _mm_and_ps(velec,cutoff_mask);
 342             velecsum         = _mm_add_ps(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             fscal            = _mm_and_ps(fscal,cutoff_mask);
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm_mul_ps(fscal,dx10);
 350             ty               = _mm_mul_ps(fscal,dy10);
 351             tz               = _mm_mul_ps(fscal,dz10);
 352
 353             /* Update vectorial force */
 354             fix1             = _mm_add_ps(fix1,tx);
 355             fiy1             = _mm_add_ps(fiy1,ty);
 356             fiz1             = _mm_add_ps(fiz1,tz);
 357
 358             fjx0             = _mm_add_ps(fjx0,tx);
 359             fjy0             = _mm_add_ps(fjy0,ty);
 360             fjz0             = _mm_add_ps(fjz0,tz);
 361
 362             }
 363
 364             /**************************
 365              * CALCULATE INTERACTIONS *
 366              **************************/
 367
 368             if (gmx_mm_any_lt(rsq20,rcutoff2))
 369             {
 370
 371             /* Compute parameters for interactions between i and j atoms */
 372             qq20             = _mm_mul_ps(iq2,jq0);
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 376             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 377
 378             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velec            = _mm_and_ps(velec,cutoff_mask);
 382             velecsum         = _mm_add_ps(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             fscal            = _mm_and_ps(fscal,cutoff_mask);
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = _mm_mul_ps(fscal,dx20);
 390             ty               = _mm_mul_ps(fscal,dy20);
 391             tz               = _mm_mul_ps(fscal,dz20);
 392
 393             /* Update vectorial force */
 394             fix2             = _mm_add_ps(fix2,tx);
 395             fiy2             = _mm_add_ps(fiy2,ty);
 396             fiz2             = _mm_add_ps(fiz2,tz);
 397
 398             fjx0             = _mm_add_ps(fjx0,tx);
 399             fjy0             = _mm_add_ps(fjy0,ty);
 400             fjz0             = _mm_add_ps(fjz0,tz);
 401
 402             }
 403
 404             fjptrA             = f+j_coord_offsetA;
 405             fjptrB             = f+j_coord_offsetB;
 406             fjptrC             = f+j_coord_offsetC;
 407             fjptrD             = f+j_coord_offsetD;
 408
 409             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 410
 411             /* Inner loop uses 142 flops */
 412         }
 413
 414         if(jidx<j_index_end)
 415         {
 416
 417             /* Get j neighbor index, and coordinate index */
 418             jnrlistA         = jjnr[jidx];
 419             jnrlistB         = jjnr[jidx+1];
 420             jnrlistC         = jjnr[jidx+2];
 421             jnrlistD         = jjnr[jidx+3];
 422             /* Sign of each element will be negative for non-real atoms.
 423              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 424              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 425              */
 426             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 427             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 428             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 429             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 430             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 431             j_coord_offsetA  = DIM*jnrA;
 432             j_coord_offsetB  = DIM*jnrB;
 433             j_coord_offsetC  = DIM*jnrC;
 434             j_coord_offsetD  = DIM*jnrD;
 435
 436             /* load j atom coordinates */
 437             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 438                                               x+j_coord_offsetC,x+j_coord_offsetD,
 439                                               &jx0,&jy0,&jz0);
 440
 441             /* Calculate displacement vector */
 442             dx00             = _mm_sub_ps(ix0,jx0);
 443             dy00             = _mm_sub_ps(iy0,jy0);
 444             dz00             = _mm_sub_ps(iz0,jz0);
 445             dx10             = _mm_sub_ps(ix1,jx0);
 446             dy10             = _mm_sub_ps(iy1,jy0);
 447             dz10             = _mm_sub_ps(iz1,jz0);
 448             dx20             = _mm_sub_ps(ix2,jx0);
 449             dy20             = _mm_sub_ps(iy2,jy0);
 450             dz20             = _mm_sub_ps(iz2,jz0);
 451
 452             /* Calculate squared distance and things based on it */
 453             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 454             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 455             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 456
 457             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 458             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 459             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 460
 461             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 462             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 463             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 464
 465             /* Load parameters for j particles */
 466             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 467                                                               charge+jnrC+0,charge+jnrD+0);
 468             vdwjidx0A        = 2*vdwtype[jnrA+0];
 469             vdwjidx0B        = 2*vdwtype[jnrB+0];
 470             vdwjidx0C        = 2*vdwtype[jnrC+0];
 471             vdwjidx0D        = 2*vdwtype[jnrD+0];
 472
 473             fjx0             = _mm_setzero_ps();
 474             fjy0             = _mm_setzero_ps();
 475             fjz0             = _mm_setzero_ps();
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm_any_lt(rsq00,rcutoff2))
 482             {
 483
 484             r00              = _mm_mul_ps(rsq00,rinv00);
 485             r00              = _mm_andnot_ps(dummy_mask,r00);
 486
 487             /* Compute parameters for interactions between i and j atoms */
 488             qq00             = _mm_mul_ps(iq0,jq0);
 489             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 490                                          vdwparam+vdwioffset0+vdwjidx0B,
 491                                          vdwparam+vdwioffset0+vdwjidx0C,
 492                                          vdwparam+vdwioffset0+vdwjidx0D,
 493                                          &c6_00,&c12_00);
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 497             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 498
 499             /* LENNARD-JONES DISPERSION/REPULSION */
 500
 501             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 502             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 503             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 504             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 505             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 506
 507             d                = _mm_sub_ps(r00,rswitch);
 508             d                = _mm_max_ps(d,_mm_setzero_ps());
 509             d2               = _mm_mul_ps(d,d);
 510             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)))))));
 511
 512             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 513
 514             /* Evaluate switch function */
 515             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 516             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 517             vvdw             = _mm_mul_ps(vvdw,sw);
 518             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velec            = _mm_and_ps(velec,cutoff_mask);
 522             velec            = _mm_andnot_ps(dummy_mask,velec);
 523             velecsum         = _mm_add_ps(velecsum,velec);
 524             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 525             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 526             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 527
 528             fscal            = _mm_add_ps(felec,fvdw);
 529
 530             fscal            = _mm_and_ps(fscal,cutoff_mask);
 531
 532             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 533
 534             /* Calculate temporary vectorial force */
 535             tx               = _mm_mul_ps(fscal,dx00);
 536             ty               = _mm_mul_ps(fscal,dy00);
 537             tz               = _mm_mul_ps(fscal,dz00);
 538
 539             /* Update vectorial force */
 540             fix0             = _mm_add_ps(fix0,tx);
 541             fiy0             = _mm_add_ps(fiy0,ty);
 542             fiz0             = _mm_add_ps(fiz0,tz);
 543
 544             fjx0             = _mm_add_ps(fjx0,tx);
 545             fjy0             = _mm_add_ps(fjy0,ty);
 546             fjz0             = _mm_add_ps(fjz0,tz);
 547
 548             }
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             if (gmx_mm_any_lt(rsq10,rcutoff2))
 555             {
 556
 557             /* Compute parameters for interactions between i and j atoms */
 558             qq10             = _mm_mul_ps(iq1,jq0);
 559
 560             /* REACTION-FIELD ELECTROSTATICS */
 561             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 562             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 563
 564             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velec            = _mm_and_ps(velec,cutoff_mask);
 568             velec            = _mm_andnot_ps(dummy_mask,velec);
 569             velecsum         = _mm_add_ps(velecsum,velec);
 570
 571             fscal            = felec;
 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,dx10);
 579             ty               = _mm_mul_ps(fscal,dy10);
 580             tz               = _mm_mul_ps(fscal,dz10);
 581
 582             /* Update vectorial force */
 583             fix1             = _mm_add_ps(fix1,tx);
 584             fiy1             = _mm_add_ps(fiy1,ty);
 585             fiz1             = _mm_add_ps(fiz1,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(rsq20,rcutoff2))
 598             {
 599
 600             /* Compute parameters for interactions between i and j atoms */
 601             qq20             = _mm_mul_ps(iq2,jq0);
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 605             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 606
 607             cutoff_mask      = _mm_cmplt_ps(rsq20,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,dx20);
 622             ty               = _mm_mul_ps(fscal,dy20);
 623             tz               = _mm_mul_ps(fscal,dz20);
 624
 625             /* Update vectorial force */
 626             fix2             = _mm_add_ps(fix2,tx);
 627             fiy2             = _mm_add_ps(fiy2,ty);
 628             fiz2             = _mm_add_ps(fiz2,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             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 637             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 638             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 639             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 640
 641             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 642
 643             /* Inner loop uses 143 flops */
 644         }
 645
 646         /* End of innermost loop */
 647
 648         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 649                                               f+i_coord_offset,fshift+i_shift_offset);
 650
 651         ggid                        = gid[iidx];
 652         /* Update potential energies */
 653         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 654         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 655
 656         /* Increment number of inner iterations */
 657         inneriter                  += j_index_end - j_index_start;
 658
 659         /* Outer loop uses 20 flops */
 660     }
 661
 662     /* Increment number of outer iterations */
 663     outeriter        += nri;
 664
 665     /* Update outer/inner flops */
 666
 667     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
 668 }
 669 /*
 670  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single
 671  * Electrostatics interaction: ReactionField
 672  * VdW interaction:            LennardJones
 673  * Geometry:                   Water3-Particle
 674  * Calculate force/pot:        Force
 675  */
 676 void
 677 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single
 678                     (t_nblist                    * gmx_restrict       nlist,
 679                      rvec                        * gmx_restrict          xx,
 680                      rvec                        * gmx_restrict          ff,
 681                      t_forcerec                  * gmx_restrict          fr,
 682                      t_mdatoms                   * gmx_restrict     mdatoms,
 683                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 684                      t_nrnb                      * gmx_restrict        nrnb)
 685 {
 686     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 687      * just 0 for non-waters.
 688      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 689      * jnr indices corresponding to data put in the four positions in the SIMD register.
 690      */
 691     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 692     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 693     int              jnrA,jnrB,jnrC,jnrD;
 694     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 695     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 696     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 697     real             rcutoff_scalar;
 698     real             *shiftvec,*fshift,*x,*f;
 699     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 700     real             scratch[4*DIM];
 701     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 702     int              vdwioffset0;
 703     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 704     int              vdwioffset1;
 705     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 706     int              vdwioffset2;
 707     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 708     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 709     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 710     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 711     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 712     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 713     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 714     real             *charge;
 715     int              nvdwtype;
 716     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 717     int              *vdwtype;
 718     real             *vdwparam;
 719     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 720     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 721     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 722     real             rswitch_scalar,d_scalar;
 723     __m128           dummy_mask,cutoff_mask;
 724     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 725     __m128           one     = _mm_set1_ps(1.0);
 726     __m128           two     = _mm_set1_ps(2.0);
 727     x                = xx[0];
 728     f                = ff[0];
 729
 730     nri              = nlist->nri;
 731     iinr             = nlist->iinr;
 732     jindex           = nlist->jindex;
 733     jjnr             = nlist->jjnr;
 734     shiftidx         = nlist->shift;
 735     gid              = nlist->gid;
 736     shiftvec         = fr->shift_vec[0];
 737     fshift           = fr->fshift[0];
 738     facel            = _mm_set1_ps(fr->epsfac);
 739     charge           = mdatoms->chargeA;
 740     krf              = _mm_set1_ps(fr->ic->k_rf);
 741     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 742     crf              = _mm_set1_ps(fr->ic->c_rf);
 743     nvdwtype         = fr->ntype;
 744     vdwparam         = fr->nbfp;
 745     vdwtype          = mdatoms->typeA;
 746
 747     /* Setup water-specific parameters */
 748     inr              = nlist->iinr[0];
 749     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 750     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 751     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 752     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 753
 754     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 755     rcutoff_scalar   = fr->rcoulomb;
 756     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 757     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 758
 759     rswitch_scalar   = fr->rvdw_switch;
 760     rswitch          = _mm_set1_ps(rswitch_scalar);
 761     /* Setup switch parameters */
 762     d_scalar         = rcutoff_scalar-rswitch_scalar;
 763     d                = _mm_set1_ps(d_scalar);
 764     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 765     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 766     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 767     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 768     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 769     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 770
 771     /* Avoid stupid compiler warnings */
 772     jnrA = jnrB = jnrC = jnrD = 0;
 773     j_coord_offsetA = 0;
 774     j_coord_offsetB = 0;
 775     j_coord_offsetC = 0;
 776     j_coord_offsetD = 0;
 777
 778     outeriter        = 0;
 779     inneriter        = 0;
 780
 781     for(iidx=0;iidx<4*DIM;iidx++)
 782     {
 783         scratch[iidx] = 0.0;
 784     }
 785
 786     /* Start outer loop over neighborlists */
 787     for(iidx=0; iidx<nri; iidx++)
 788     {
 789         /* Load shift vector for this list */
 790         i_shift_offset   = DIM*shiftidx[iidx];
 791
 792         /* Load limits for loop over neighbors */
 793         j_index_start    = jindex[iidx];
 794         j_index_end      = jindex[iidx+1];
 795
 796         /* Get outer coordinate index */
 797         inr              = iinr[iidx];
 798         i_coord_offset   = DIM*inr;
 799
 800         /* Load i particle coords and add shift vector */
 801         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 802                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 803
 804         fix0             = _mm_setzero_ps();
 805         fiy0             = _mm_setzero_ps();
 806         fiz0             = _mm_setzero_ps();
 807         fix1             = _mm_setzero_ps();
 808         fiy1             = _mm_setzero_ps();
 809         fiz1             = _mm_setzero_ps();
 810         fix2             = _mm_setzero_ps();
 811         fiy2             = _mm_setzero_ps();
 812         fiz2             = _mm_setzero_ps();
 813
 814         /* Start inner kernel loop */
 815         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 816         {
 817
 818             /* Get j neighbor index, and coordinate index */
 819             jnrA             = jjnr[jidx];
 820             jnrB             = jjnr[jidx+1];
 821             jnrC             = jjnr[jidx+2];
 822             jnrD             = jjnr[jidx+3];
 823             j_coord_offsetA  = DIM*jnrA;
 824             j_coord_offsetB  = DIM*jnrB;
 825             j_coord_offsetC  = DIM*jnrC;
 826             j_coord_offsetD  = DIM*jnrD;
 827
 828             /* load j atom coordinates */
 829             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 830                                               x+j_coord_offsetC,x+j_coord_offsetD,
 831                                               &jx0,&jy0,&jz0);
 832
 833             /* Calculate displacement vector */
 834             dx00             = _mm_sub_ps(ix0,jx0);
 835             dy00             = _mm_sub_ps(iy0,jy0);
 836             dz00             = _mm_sub_ps(iz0,jz0);
 837             dx10             = _mm_sub_ps(ix1,jx0);
 838             dy10             = _mm_sub_ps(iy1,jy0);
 839             dz10             = _mm_sub_ps(iz1,jz0);
 840             dx20             = _mm_sub_ps(ix2,jx0);
 841             dy20             = _mm_sub_ps(iy2,jy0);
 842             dz20             = _mm_sub_ps(iz2,jz0);
 843
 844             /* Calculate squared distance and things based on it */
 845             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 846             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 847             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 848
 849             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 850             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 851             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 852
 853             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 854             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 855             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 856
 857             /* Load parameters for j particles */
 858             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 859                                                               charge+jnrC+0,charge+jnrD+0);
 860             vdwjidx0A        = 2*vdwtype[jnrA+0];
 861             vdwjidx0B        = 2*vdwtype[jnrB+0];
 862             vdwjidx0C        = 2*vdwtype[jnrC+0];
 863             vdwjidx0D        = 2*vdwtype[jnrD+0];
 864
 865             fjx0             = _mm_setzero_ps();
 866             fjy0             = _mm_setzero_ps();
 867             fjz0             = _mm_setzero_ps();
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             if (gmx_mm_any_lt(rsq00,rcutoff2))
 874             {
 875
 876             r00              = _mm_mul_ps(rsq00,rinv00);
 877
 878             /* Compute parameters for interactions between i and j atoms */
 879             qq00             = _mm_mul_ps(iq0,jq0);
 880             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 881                                          vdwparam+vdwioffset0+vdwjidx0B,
 882                                          vdwparam+vdwioffset0+vdwjidx0C,
 883                                          vdwparam+vdwioffset0+vdwjidx0D,
 884                                          &c6_00,&c12_00);
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 888
 889             /* LENNARD-JONES DISPERSION/REPULSION */
 890
 891             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 892             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 893             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 894             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 895             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 896
 897             d                = _mm_sub_ps(r00,rswitch);
 898             d                = _mm_max_ps(d,_mm_setzero_ps());
 899             d2               = _mm_mul_ps(d,d);
 900             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)))))));
 901
 902             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 903
 904             /* Evaluate switch function */
 905             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 906             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 907             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 908
 909             fscal            = _mm_add_ps(felec,fvdw);
 910
 911             fscal            = _mm_and_ps(fscal,cutoff_mask);
 912
 913             /* Calculate temporary vectorial force */
 914             tx               = _mm_mul_ps(fscal,dx00);
 915             ty               = _mm_mul_ps(fscal,dy00);
 916             tz               = _mm_mul_ps(fscal,dz00);
 917
 918             /* Update vectorial force */
 919             fix0             = _mm_add_ps(fix0,tx);
 920             fiy0             = _mm_add_ps(fiy0,ty);
 921             fiz0             = _mm_add_ps(fiz0,tz);
 922
 923             fjx0             = _mm_add_ps(fjx0,tx);
 924             fjy0             = _mm_add_ps(fjy0,ty);
 925             fjz0             = _mm_add_ps(fjz0,tz);
 926
 927             }
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             if (gmx_mm_any_lt(rsq10,rcutoff2))
 934             {
 935
 936             /* Compute parameters for interactions between i and j atoms */
 937             qq10             = _mm_mul_ps(iq1,jq0);
 938
 939             /* REACTION-FIELD ELECTROSTATICS */
 940             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 941
 942             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 943
 944             fscal            = felec;
 945
 946             fscal            = _mm_and_ps(fscal,cutoff_mask);
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = _mm_mul_ps(fscal,dx10);
 950             ty               = _mm_mul_ps(fscal,dy10);
 951             tz               = _mm_mul_ps(fscal,dz10);
 952
 953             /* Update vectorial force */
 954             fix1             = _mm_add_ps(fix1,tx);
 955             fiy1             = _mm_add_ps(fiy1,ty);
 956             fiz1             = _mm_add_ps(fiz1,tz);
 957
 958             fjx0             = _mm_add_ps(fjx0,tx);
 959             fjy0             = _mm_add_ps(fjy0,ty);
 960             fjz0             = _mm_add_ps(fjz0,tz);
 961
 962             }
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             if (gmx_mm_any_lt(rsq20,rcutoff2))
 969             {
 970
 971             /* Compute parameters for interactions between i and j atoms */
 972             qq20             = _mm_mul_ps(iq2,jq0);
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 976
 977             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm_and_ps(fscal,cutoff_mask);
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = _mm_mul_ps(fscal,dx20);
 985             ty               = _mm_mul_ps(fscal,dy20);
 986             tz               = _mm_mul_ps(fscal,dz20);
 987
 988             /* Update vectorial force */
 989             fix2             = _mm_add_ps(fix2,tx);
 990             fiy2             = _mm_add_ps(fiy2,ty);
 991             fiz2             = _mm_add_ps(fiz2,tz);
 992
 993             fjx0             = _mm_add_ps(fjx0,tx);
 994             fjy0             = _mm_add_ps(fjy0,ty);
 995             fjz0             = _mm_add_ps(fjz0,tz);
 996
 997             }
 998
 999             fjptrA             = f+j_coord_offsetA;
1000             fjptrB             = f+j_coord_offsetB;
1001             fjptrC             = f+j_coord_offsetC;
1002             fjptrD             = f+j_coord_offsetD;
1003
1004             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1005
1006             /* Inner loop uses 121 flops */
1007         }
1008
1009         if(jidx<j_index_end)
1010         {
1011
1012             /* Get j neighbor index, and coordinate index */
1013             jnrlistA         = jjnr[jidx];
1014             jnrlistB         = jjnr[jidx+1];
1015             jnrlistC         = jjnr[jidx+2];
1016             jnrlistD         = jjnr[jidx+3];
1017             /* Sign of each element will be negative for non-real atoms.
1018              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1019              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1020              */
1021             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1022             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1023             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1024             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1025             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1026             j_coord_offsetA  = DIM*jnrA;
1027             j_coord_offsetB  = DIM*jnrB;
1028             j_coord_offsetC  = DIM*jnrC;
1029             j_coord_offsetD  = DIM*jnrD;
1030
1031             /* load j atom coordinates */
1032             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1033                                               x+j_coord_offsetC,x+j_coord_offsetD,
1034                                               &jx0,&jy0,&jz0);
1035
1036             /* Calculate displacement vector */
1037             dx00             = _mm_sub_ps(ix0,jx0);
1038             dy00             = _mm_sub_ps(iy0,jy0);
1039             dz00             = _mm_sub_ps(iz0,jz0);
1040             dx10             = _mm_sub_ps(ix1,jx0);
1041             dy10             = _mm_sub_ps(iy1,jy0);
1042             dz10             = _mm_sub_ps(iz1,jz0);
1043             dx20             = _mm_sub_ps(ix2,jx0);
1044             dy20             = _mm_sub_ps(iy2,jy0);
1045             dz20             = _mm_sub_ps(iz2,jz0);
1046
1047             /* Calculate squared distance and things based on it */
1048             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1049             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1050             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1051
1052             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1053             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1054             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1055
1056             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1057             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1058             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1059
1060             /* Load parameters for j particles */
1061             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1062                                                               charge+jnrC+0,charge+jnrD+0);
1063             vdwjidx0A        = 2*vdwtype[jnrA+0];
1064             vdwjidx0B        = 2*vdwtype[jnrB+0];
1065             vdwjidx0C        = 2*vdwtype[jnrC+0];
1066             vdwjidx0D        = 2*vdwtype[jnrD+0];
1067
1068             fjx0             = _mm_setzero_ps();
1069             fjy0             = _mm_setzero_ps();
1070             fjz0             = _mm_setzero_ps();
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             if (gmx_mm_any_lt(rsq00,rcutoff2))
1077             {
1078
1079             r00              = _mm_mul_ps(rsq00,rinv00);
1080             r00              = _mm_andnot_ps(dummy_mask,r00);
1081
1082             /* Compute parameters for interactions between i and j atoms */
1083             qq00             = _mm_mul_ps(iq0,jq0);
1084             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1085                                          vdwparam+vdwioffset0+vdwjidx0B,
1086                                          vdwparam+vdwioffset0+vdwjidx0C,
1087                                          vdwparam+vdwioffset0+vdwjidx0D,
1088                                          &c6_00,&c12_00);
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1092
1093             /* LENNARD-JONES DISPERSION/REPULSION */
1094
1095             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1096             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1097             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1098             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1099             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1100
1101             d                = _mm_sub_ps(r00,rswitch);
1102             d                = _mm_max_ps(d,_mm_setzero_ps());
1103             d2               = _mm_mul_ps(d,d);
1104             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)))))));
1105
1106             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1107
1108             /* Evaluate switch function */
1109             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1110             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1111             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1112
1113             fscal            = _mm_add_ps(felec,fvdw);
1114
1115             fscal            = _mm_and_ps(fscal,cutoff_mask);
1116
1117             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1118
1119             /* Calculate temporary vectorial force */
1120             tx               = _mm_mul_ps(fscal,dx00);
1121             ty               = _mm_mul_ps(fscal,dy00);
1122             tz               = _mm_mul_ps(fscal,dz00);
1123
1124             /* Update vectorial force */
1125             fix0             = _mm_add_ps(fix0,tx);
1126             fiy0             = _mm_add_ps(fiy0,ty);
1127             fiz0             = _mm_add_ps(fiz0,tz);
1128
1129             fjx0             = _mm_add_ps(fjx0,tx);
1130             fjy0             = _mm_add_ps(fjy0,ty);
1131             fjz0             = _mm_add_ps(fjz0,tz);
1132
1133             }
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             if (gmx_mm_any_lt(rsq10,rcutoff2))
1140             {
1141
1142             /* Compute parameters for interactions between i and j atoms */
1143             qq10             = _mm_mul_ps(iq1,jq0);
1144
1145             /* REACTION-FIELD ELECTROSTATICS */
1146             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1147
1148             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1149
1150             fscal            = felec;
1151
1152             fscal            = _mm_and_ps(fscal,cutoff_mask);
1153
1154             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1155
1156             /* Calculate temporary vectorial force */
1157             tx               = _mm_mul_ps(fscal,dx10);
1158             ty               = _mm_mul_ps(fscal,dy10);
1159             tz               = _mm_mul_ps(fscal,dz10);
1160
1161             /* Update vectorial force */
1162             fix1             = _mm_add_ps(fix1,tx);
1163             fiy1             = _mm_add_ps(fiy1,ty);
1164             fiz1             = _mm_add_ps(fiz1,tz);
1165
1166             fjx0             = _mm_add_ps(fjx0,tx);
1167             fjy0             = _mm_add_ps(fjy0,ty);
1168             fjz0             = _mm_add_ps(fjz0,tz);
1169
1170             }
1171
1172             /**************************
1173              * CALCULATE INTERACTIONS *
1174              **************************/
1175
1176             if (gmx_mm_any_lt(rsq20,rcutoff2))
1177             {
1178
1179             /* Compute parameters for interactions between i and j atoms */
1180             qq20             = _mm_mul_ps(iq2,jq0);
1181
1182             /* REACTION-FIELD ELECTROSTATICS */
1183             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1184
1185             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1186
1187             fscal            = felec;
1188
1189             fscal            = _mm_and_ps(fscal,cutoff_mask);
1190
1191             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1192
1193             /* Calculate temporary vectorial force */
1194             tx               = _mm_mul_ps(fscal,dx20);
1195             ty               = _mm_mul_ps(fscal,dy20);
1196             tz               = _mm_mul_ps(fscal,dz20);
1197
1198             /* Update vectorial force */
1199             fix2             = _mm_add_ps(fix2,tx);
1200             fiy2             = _mm_add_ps(fiy2,ty);
1201             fiz2             = _mm_add_ps(fiz2,tz);
1202
1203             fjx0             = _mm_add_ps(fjx0,tx);
1204             fjy0             = _mm_add_ps(fjy0,ty);
1205             fjz0             = _mm_add_ps(fjz0,tz);
1206
1207             }
1208
1209             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1210             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1211             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1212             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1213
1214             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1215
1216             /* Inner loop uses 122 flops */
1217         }
1218
1219         /* End of innermost loop */
1220
1221         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1222                                               f+i_coord_offset,fshift+i_shift_offset);
1223
1224         /* Increment number of inner iterations */
1225         inneriter                  += j_index_end - j_index_start;
1226
1227         /* Outer loop uses 18 flops */
1228     }
1229
1230     /* Increment number of outer iterations */
1231     outeriter        += nri;
1232
1233     /* Update outer/inner flops */
1234
1235     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*122);
1236 }