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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 106     real             rswitch_scalar,d_scalar;
 107     __m128           dummy_mask,cutoff_mask;
 108     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 109     __m128           one     = _mm_set1_ps(1.0);
 110     __m128           two     = _mm_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     krf              = _mm_set1_ps(fr->ic->k_rf);
 125     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 126     crf              = _mm_set1_ps(fr->ic->c_rf);
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[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     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff_scalar   = fr->rcoulomb;
 140     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 141     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 142
 143     rswitch_scalar   = fr->rvdw_switch;
 144     rswitch          = _mm_set1_ps(rswitch_scalar);
 145     /* Setup switch parameters */
 146     d_scalar         = rcutoff_scalar-rswitch_scalar;
 147     d                = _mm_set1_ps(d_scalar);
 148     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 149     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 150     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 151     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 152     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 153     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = jnrC = jnrD = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159     j_coord_offsetC = 0;
 160     j_coord_offsetD = 0;
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     for(iidx=0;iidx<4*DIM;iidx++)
 166     {
 167         scratch[iidx] = 0.0;
 168     }
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 186                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 187
 188         fix0             = _mm_setzero_ps();
 189         fiy0             = _mm_setzero_ps();
 190         fiz0             = _mm_setzero_ps();
 191         fix1             = _mm_setzero_ps();
 192         fiy1             = _mm_setzero_ps();
 193         fiz1             = _mm_setzero_ps();
 194         fix2             = _mm_setzero_ps();
 195         fiy2             = _mm_setzero_ps();
 196         fiz2             = _mm_setzero_ps();
 197         fix3             = _mm_setzero_ps();
 198         fiy3             = _mm_setzero_ps();
 199         fiz3             = _mm_setzero_ps();
 200
 201         /* Reset potential sums */
 202         velecsum         = _mm_setzero_ps();
 203         vvdwsum          = _mm_setzero_ps();
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 207         {
 208
 209             /* Get j neighbor index, and coordinate index */
 210             jnrA             = jjnr[jidx];
 211             jnrB             = jjnr[jidx+1];
 212             jnrC             = jjnr[jidx+2];
 213             jnrD             = jjnr[jidx+3];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216             j_coord_offsetC  = DIM*jnrC;
 217             j_coord_offsetD  = DIM*jnrD;
 218
 219             /* load j atom coordinates */
 220             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               x+j_coord_offsetC,x+j_coord_offsetD,
 222                                               &jx0,&jy0,&jz0);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _mm_sub_ps(ix0,jx0);
 226             dy00             = _mm_sub_ps(iy0,jy0);
 227             dz00             = _mm_sub_ps(iz0,jz0);
 228             dx10             = _mm_sub_ps(ix1,jx0);
 229             dy10             = _mm_sub_ps(iy1,jy0);
 230             dz10             = _mm_sub_ps(iz1,jz0);
 231             dx20             = _mm_sub_ps(ix2,jx0);
 232             dy20             = _mm_sub_ps(iy2,jy0);
 233             dz20             = _mm_sub_ps(iz2,jz0);
 234             dx30             = _mm_sub_ps(ix3,jx0);
 235             dy30             = _mm_sub_ps(iy3,jy0);
 236             dz30             = _mm_sub_ps(iz3,jz0);
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 240             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 241             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 242             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 243
 244             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 245             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 246             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 247             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 248
 249             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 250             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 251             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 252             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 253
 254             /* Load parameters for j particles */
 255             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 256                                                               charge+jnrC+0,charge+jnrD+0);
 257             vdwjidx0A        = 2*vdwtype[jnrA+0];
 258             vdwjidx0B        = 2*vdwtype[jnrB+0];
 259             vdwjidx0C        = 2*vdwtype[jnrC+0];
 260             vdwjidx0D        = 2*vdwtype[jnrD+0];
 261
 262             fjx0             = _mm_setzero_ps();
 263             fjy0             = _mm_setzero_ps();
 264             fjz0             = _mm_setzero_ps();
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             if (gmx_mm_any_lt(rsq00,rcutoff2))
 271             {
 272
 273             r00              = _mm_mul_ps(rsq00,rinv00);
 274
 275             /* Compute parameters for interactions between i and j atoms */
 276             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 277                                          vdwparam+vdwioffset0+vdwjidx0B,
 278                                          vdwparam+vdwioffset0+vdwjidx0C,
 279                                          vdwparam+vdwioffset0+vdwjidx0D,
 280                                          &c6_00,&c12_00);
 281
 282             /* LENNARD-JONES DISPERSION/REPULSION */
 283
 284             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 285             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 286             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 287             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 288             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 289
 290             d                = _mm_sub_ps(r00,rswitch);
 291             d                = _mm_max_ps(d,_mm_setzero_ps());
 292             d2               = _mm_mul_ps(d,d);
 293             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)))))));
 294
 295             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 296
 297             /* Evaluate switch function */
 298             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 299             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 300             vvdw             = _mm_mul_ps(vvdw,sw);
 301             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 302
 303             /* Update potential sum for this i atom from the interaction with this j atom. */
 304             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 305             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 306
 307             fscal            = fvdw;
 308
 309             fscal            = _mm_and_ps(fscal,cutoff_mask);
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm_mul_ps(fscal,dx00);
 313             ty               = _mm_mul_ps(fscal,dy00);
 314             tz               = _mm_mul_ps(fscal,dz00);
 315
 316             /* Update vectorial force */
 317             fix0             = _mm_add_ps(fix0,tx);
 318             fiy0             = _mm_add_ps(fiy0,ty);
 319             fiz0             = _mm_add_ps(fiz0,tz);
 320
 321             fjx0             = _mm_add_ps(fjx0,tx);
 322             fjy0             = _mm_add_ps(fjy0,ty);
 323             fjz0             = _mm_add_ps(fjz0,tz);
 324
 325             }
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (gmx_mm_any_lt(rsq10,rcutoff2))
 332             {
 333
 334             /* Compute parameters for interactions between i and j atoms */
 335             qq10             = _mm_mul_ps(iq1,jq0);
 336
 337             /* REACTION-FIELD ELECTROSTATICS */
 338             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 339             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 340
 341             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             velec            = _mm_and_ps(velec,cutoff_mask);
 345             velecsum         = _mm_add_ps(velecsum,velec);
 346
 347             fscal            = felec;
 348
 349             fscal            = _mm_and_ps(fscal,cutoff_mask);
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm_mul_ps(fscal,dx10);
 353             ty               = _mm_mul_ps(fscal,dy10);
 354             tz               = _mm_mul_ps(fscal,dz10);
 355
 356             /* Update vectorial force */
 357             fix1             = _mm_add_ps(fix1,tx);
 358             fiy1             = _mm_add_ps(fiy1,ty);
 359             fiz1             = _mm_add_ps(fiz1,tz);
 360
 361             fjx0             = _mm_add_ps(fjx0,tx);
 362             fjy0             = _mm_add_ps(fjy0,ty);
 363             fjz0             = _mm_add_ps(fjz0,tz);
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (gmx_mm_any_lt(rsq20,rcutoff2))
 372             {
 373
 374             /* Compute parameters for interactions between i and j atoms */
 375             qq20             = _mm_mul_ps(iq2,jq0);
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 379             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 380
 381             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _mm_and_ps(velec,cutoff_mask);
 385             velecsum         = _mm_add_ps(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _mm_and_ps(fscal,cutoff_mask);
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm_mul_ps(fscal,dx20);
 393             ty               = _mm_mul_ps(fscal,dy20);
 394             tz               = _mm_mul_ps(fscal,dz20);
 395
 396             /* Update vectorial force */
 397             fix2             = _mm_add_ps(fix2,tx);
 398             fiy2             = _mm_add_ps(fiy2,ty);
 399             fiz2             = _mm_add_ps(fiz2,tz);
 400
 401             fjx0             = _mm_add_ps(fjx0,tx);
 402             fjy0             = _mm_add_ps(fjy0,ty);
 403             fjz0             = _mm_add_ps(fjz0,tz);
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (gmx_mm_any_lt(rsq30,rcutoff2))
 412             {
 413
 414             /* Compute parameters for interactions between i and j atoms */
 415             qq30             = _mm_mul_ps(iq3,jq0);
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 419             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 420
 421             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velec            = _mm_and_ps(velec,cutoff_mask);
 425             velecsum         = _mm_add_ps(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             fscal            = _mm_and_ps(fscal,cutoff_mask);
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm_mul_ps(fscal,dx30);
 433             ty               = _mm_mul_ps(fscal,dy30);
 434             tz               = _mm_mul_ps(fscal,dz30);
 435
 436             /* Update vectorial force */
 437             fix3             = _mm_add_ps(fix3,tx);
 438             fiy3             = _mm_add_ps(fiy3,ty);
 439             fiz3             = _mm_add_ps(fiz3,tz);
 440
 441             fjx0             = _mm_add_ps(fjx0,tx);
 442             fjy0             = _mm_add_ps(fjy0,ty);
 443             fjz0             = _mm_add_ps(fjz0,tz);
 444
 445             }
 446
 447             fjptrA             = f+j_coord_offsetA;
 448             fjptrB             = f+j_coord_offsetB;
 449             fjptrC             = f+j_coord_offsetC;
 450             fjptrD             = f+j_coord_offsetD;
 451
 452             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 453
 454             /* Inner loop uses 167 flops */
 455         }
 456
 457         if(jidx<j_index_end)
 458         {
 459
 460             /* Get j neighbor index, and coordinate index */
 461             jnrlistA         = jjnr[jidx];
 462             jnrlistB         = jjnr[jidx+1];
 463             jnrlistC         = jjnr[jidx+2];
 464             jnrlistD         = jjnr[jidx+3];
 465             /* Sign of each element will be negative for non-real atoms.
 466              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 467              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 468              */
 469             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 470             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 471             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 472             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 473             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 474             j_coord_offsetA  = DIM*jnrA;
 475             j_coord_offsetB  = DIM*jnrB;
 476             j_coord_offsetC  = DIM*jnrC;
 477             j_coord_offsetD  = DIM*jnrD;
 478
 479             /* load j atom coordinates */
 480             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 481                                               x+j_coord_offsetC,x+j_coord_offsetD,
 482                                               &jx0,&jy0,&jz0);
 483
 484             /* Calculate displacement vector */
 485             dx00             = _mm_sub_ps(ix0,jx0);
 486             dy00             = _mm_sub_ps(iy0,jy0);
 487             dz00             = _mm_sub_ps(iz0,jz0);
 488             dx10             = _mm_sub_ps(ix1,jx0);
 489             dy10             = _mm_sub_ps(iy1,jy0);
 490             dz10             = _mm_sub_ps(iz1,jz0);
 491             dx20             = _mm_sub_ps(ix2,jx0);
 492             dy20             = _mm_sub_ps(iy2,jy0);
 493             dz20             = _mm_sub_ps(iz2,jz0);
 494             dx30             = _mm_sub_ps(ix3,jx0);
 495             dy30             = _mm_sub_ps(iy3,jy0);
 496             dz30             = _mm_sub_ps(iz3,jz0);
 497
 498             /* Calculate squared distance and things based on it */
 499             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 500             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 501             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 502             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 503
 504             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 505             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 506             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 507             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 508
 509             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 510             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 511             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 512             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 513
 514             /* Load parameters for j particles */
 515             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 516                                                               charge+jnrC+0,charge+jnrD+0);
 517             vdwjidx0A        = 2*vdwtype[jnrA+0];
 518             vdwjidx0B        = 2*vdwtype[jnrB+0];
 519             vdwjidx0C        = 2*vdwtype[jnrC+0];
 520             vdwjidx0D        = 2*vdwtype[jnrD+0];
 521
 522             fjx0             = _mm_setzero_ps();
 523             fjy0             = _mm_setzero_ps();
 524             fjz0             = _mm_setzero_ps();
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             if (gmx_mm_any_lt(rsq00,rcutoff2))
 531             {
 532
 533             r00              = _mm_mul_ps(rsq00,rinv00);
 534             r00              = _mm_andnot_ps(dummy_mask,r00);
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 538                                          vdwparam+vdwioffset0+vdwjidx0B,
 539                                          vdwparam+vdwioffset0+vdwjidx0C,
 540                                          vdwparam+vdwioffset0+vdwjidx0D,
 541                                          &c6_00,&c12_00);
 542
 543             /* LENNARD-JONES DISPERSION/REPULSION */
 544
 545             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 546             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 547             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 548             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 549             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 550
 551             d                = _mm_sub_ps(r00,rswitch);
 552             d                = _mm_max_ps(d,_mm_setzero_ps());
 553             d2               = _mm_mul_ps(d,d);
 554             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)))))));
 555
 556             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 557
 558             /* Evaluate switch function */
 559             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 560             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 561             vvdw             = _mm_mul_ps(vvdw,sw);
 562             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 563
 564             /* Update potential sum for this i atom from the interaction with this j atom. */
 565             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 566             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 567             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 568
 569             fscal            = fvdw;
 570
 571             fscal            = _mm_and_ps(fscal,cutoff_mask);
 572
 573             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 574
 575             /* Calculate temporary vectorial force */
 576             tx               = _mm_mul_ps(fscal,dx00);
 577             ty               = _mm_mul_ps(fscal,dy00);
 578             tz               = _mm_mul_ps(fscal,dz00);
 579
 580             /* Update vectorial force */
 581             fix0             = _mm_add_ps(fix0,tx);
 582             fiy0             = _mm_add_ps(fiy0,ty);
 583             fiz0             = _mm_add_ps(fiz0,tz);
 584
 585             fjx0             = _mm_add_ps(fjx0,tx);
 586             fjy0             = _mm_add_ps(fjy0,ty);
 587             fjz0             = _mm_add_ps(fjz0,tz);
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (gmx_mm_any_lt(rsq10,rcutoff2))
 596             {
 597
 598             /* Compute parameters for interactions between i and j atoms */
 599             qq10             = _mm_mul_ps(iq1,jq0);
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 603             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 604
 605             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 606
 607             /* Update potential sum for this i atom from the interaction with this j atom. */
 608             velec            = _mm_and_ps(velec,cutoff_mask);
 609             velec            = _mm_andnot_ps(dummy_mask,velec);
 610             velecsum         = _mm_add_ps(velecsum,velec);
 611
 612             fscal            = felec;
 613
 614             fscal            = _mm_and_ps(fscal,cutoff_mask);
 615
 616             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 617
 618             /* Calculate temporary vectorial force */
 619             tx               = _mm_mul_ps(fscal,dx10);
 620             ty               = _mm_mul_ps(fscal,dy10);
 621             tz               = _mm_mul_ps(fscal,dz10);
 622
 623             /* Update vectorial force */
 624             fix1             = _mm_add_ps(fix1,tx);
 625             fiy1             = _mm_add_ps(fiy1,ty);
 626             fiz1             = _mm_add_ps(fiz1,tz);
 627
 628             fjx0             = _mm_add_ps(fjx0,tx);
 629             fjy0             = _mm_add_ps(fjy0,ty);
 630             fjz0             = _mm_add_ps(fjz0,tz);
 631
 632             }
 633
 634             /**************************
 635              * CALCULATE INTERACTIONS *
 636              **************************/
 637
 638             if (gmx_mm_any_lt(rsq20,rcutoff2))
 639             {
 640
 641             /* Compute parameters for interactions between i and j atoms */
 642             qq20             = _mm_mul_ps(iq2,jq0);
 643
 644             /* REACTION-FIELD ELECTROSTATICS */
 645             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 646             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 647
 648             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 649
 650             /* Update potential sum for this i atom from the interaction with this j atom. */
 651             velec            = _mm_and_ps(velec,cutoff_mask);
 652             velec            = _mm_andnot_ps(dummy_mask,velec);
 653             velecsum         = _mm_add_ps(velecsum,velec);
 654
 655             fscal            = felec;
 656
 657             fscal            = _mm_and_ps(fscal,cutoff_mask);
 658
 659             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 660
 661             /* Calculate temporary vectorial force */
 662             tx               = _mm_mul_ps(fscal,dx20);
 663             ty               = _mm_mul_ps(fscal,dy20);
 664             tz               = _mm_mul_ps(fscal,dz20);
 665
 666             /* Update vectorial force */
 667             fix2             = _mm_add_ps(fix2,tx);
 668             fiy2             = _mm_add_ps(fiy2,ty);
 669             fiz2             = _mm_add_ps(fiz2,tz);
 670
 671             fjx0             = _mm_add_ps(fjx0,tx);
 672             fjy0             = _mm_add_ps(fjy0,ty);
 673             fjz0             = _mm_add_ps(fjz0,tz);
 674
 675             }
 676
 677             /**************************
 678              * CALCULATE INTERACTIONS *
 679              **************************/
 680
 681             if (gmx_mm_any_lt(rsq30,rcutoff2))
 682             {
 683
 684             /* Compute parameters for interactions between i and j atoms */
 685             qq30             = _mm_mul_ps(iq3,jq0);
 686
 687             /* REACTION-FIELD ELECTROSTATICS */
 688             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 689             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 690
 691             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _mm_and_ps(velec,cutoff_mask);
 695             velec            = _mm_andnot_ps(dummy_mask,velec);
 696             velecsum         = _mm_add_ps(velecsum,velec);
 697
 698             fscal            = felec;
 699
 700             fscal            = _mm_and_ps(fscal,cutoff_mask);
 701
 702             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = _mm_mul_ps(fscal,dx30);
 706             ty               = _mm_mul_ps(fscal,dy30);
 707             tz               = _mm_mul_ps(fscal,dz30);
 708
 709             /* Update vectorial force */
 710             fix3             = _mm_add_ps(fix3,tx);
 711             fiy3             = _mm_add_ps(fiy3,ty);
 712             fiz3             = _mm_add_ps(fiz3,tz);
 713
 714             fjx0             = _mm_add_ps(fjx0,tx);
 715             fjy0             = _mm_add_ps(fjy0,ty);
 716             fjz0             = _mm_add_ps(fjz0,tz);
 717
 718             }
 719
 720             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 721             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 722             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 723             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 724
 725             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 726
 727             /* Inner loop uses 168 flops */
 728         }
 729
 730         /* End of innermost loop */
 731
 732         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 733                                               f+i_coord_offset,fshift+i_shift_offset);
 734
 735         ggid                        = gid[iidx];
 736         /* Update potential energies */
 737         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 738         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 739
 740         /* Increment number of inner iterations */
 741         inneriter                  += j_index_end - j_index_start;
 742
 743         /* Outer loop uses 26 flops */
 744     }
 745
 746     /* Increment number of outer iterations */
 747     outeriter        += nri;
 748
 749     /* Update outer/inner flops */
 750
 751     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*168);
 752 }
 753 /*
 754  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 755  * Electrostatics interaction: ReactionField
 756  * VdW interaction:            LennardJones
 757  * Geometry:                   Water4-Particle
 758  * Calculate force/pot:        Force
 759  */
 760 void
 761 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 762                     (t_nblist                    * gmx_restrict       nlist,
 763                      rvec                        * gmx_restrict          xx,
 764                      rvec                        * gmx_restrict          ff,
 765                      t_forcerec                  * gmx_restrict          fr,
 766                      t_mdatoms                   * gmx_restrict     mdatoms,
 767                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 768                      t_nrnb                      * gmx_restrict        nrnb)
 769 {
 770     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 771      * just 0 for non-waters.
 772      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 773      * jnr indices corresponding to data put in the four positions in the SIMD register.
 774      */
 775     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 776     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 777     int              jnrA,jnrB,jnrC,jnrD;
 778     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 779     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 780     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 781     real             rcutoff_scalar;
 782     real             *shiftvec,*fshift,*x,*f;
 783     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 784     real             scratch[4*DIM];
 785     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 786     int              vdwioffset0;
 787     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 788     int              vdwioffset1;
 789     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 790     int              vdwioffset2;
 791     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 792     int              vdwioffset3;
 793     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 794     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 795     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 796     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 797     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 798     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 799     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 800     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 801     real             *charge;
 802     int              nvdwtype;
 803     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 804     int              *vdwtype;
 805     real             *vdwparam;
 806     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 807     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 808     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 809     real             rswitch_scalar,d_scalar;
 810     __m128           dummy_mask,cutoff_mask;
 811     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 812     __m128           one     = _mm_set1_ps(1.0);
 813     __m128           two     = _mm_set1_ps(2.0);
 814     x                = xx[0];
 815     f                = ff[0];
 816
 817     nri              = nlist->nri;
 818     iinr             = nlist->iinr;
 819     jindex           = nlist->jindex;
 820     jjnr             = nlist->jjnr;
 821     shiftidx         = nlist->shift;
 822     gid              = nlist->gid;
 823     shiftvec         = fr->shift_vec[0];
 824     fshift           = fr->fshift[0];
 825     facel            = _mm_set1_ps(fr->epsfac);
 826     charge           = mdatoms->chargeA;
 827     krf              = _mm_set1_ps(fr->ic->k_rf);
 828     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 829     crf              = _mm_set1_ps(fr->ic->c_rf);
 830     nvdwtype         = fr->ntype;
 831     vdwparam         = fr->nbfp;
 832     vdwtype          = mdatoms->typeA;
 833
 834     /* Setup water-specific parameters */
 835     inr              = nlist->iinr[0];
 836     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 837     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 838     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 839     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 840
 841     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 842     rcutoff_scalar   = fr->rcoulomb;
 843     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 844     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 845
 846     rswitch_scalar   = fr->rvdw_switch;
 847     rswitch          = _mm_set1_ps(rswitch_scalar);
 848     /* Setup switch parameters */
 849     d_scalar         = rcutoff_scalar-rswitch_scalar;
 850     d                = _mm_set1_ps(d_scalar);
 851     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 852     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 853     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 854     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 855     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 856     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 857
 858     /* Avoid stupid compiler warnings */
 859     jnrA = jnrB = jnrC = jnrD = 0;
 860     j_coord_offsetA = 0;
 861     j_coord_offsetB = 0;
 862     j_coord_offsetC = 0;
 863     j_coord_offsetD = 0;
 864
 865     outeriter        = 0;
 866     inneriter        = 0;
 867
 868     for(iidx=0;iidx<4*DIM;iidx++)
 869     {
 870         scratch[iidx] = 0.0;
 871     }
 872
 873     /* Start outer loop over neighborlists */
 874     for(iidx=0; iidx<nri; iidx++)
 875     {
 876         /* Load shift vector for this list */
 877         i_shift_offset   = DIM*shiftidx[iidx];
 878
 879         /* Load limits for loop over neighbors */
 880         j_index_start    = jindex[iidx];
 881         j_index_end      = jindex[iidx+1];
 882
 883         /* Get outer coordinate index */
 884         inr              = iinr[iidx];
 885         i_coord_offset   = DIM*inr;
 886
 887         /* Load i particle coords and add shift vector */
 888         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 889                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 890
 891         fix0             = _mm_setzero_ps();
 892         fiy0             = _mm_setzero_ps();
 893         fiz0             = _mm_setzero_ps();
 894         fix1             = _mm_setzero_ps();
 895         fiy1             = _mm_setzero_ps();
 896         fiz1             = _mm_setzero_ps();
 897         fix2             = _mm_setzero_ps();
 898         fiy2             = _mm_setzero_ps();
 899         fiz2             = _mm_setzero_ps();
 900         fix3             = _mm_setzero_ps();
 901         fiy3             = _mm_setzero_ps();
 902         fiz3             = _mm_setzero_ps();
 903
 904         /* Start inner kernel loop */
 905         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 906         {
 907
 908             /* Get j neighbor index, and coordinate index */
 909             jnrA             = jjnr[jidx];
 910             jnrB             = jjnr[jidx+1];
 911             jnrC             = jjnr[jidx+2];
 912             jnrD             = jjnr[jidx+3];
 913             j_coord_offsetA  = DIM*jnrA;
 914             j_coord_offsetB  = DIM*jnrB;
 915             j_coord_offsetC  = DIM*jnrC;
 916             j_coord_offsetD  = DIM*jnrD;
 917
 918             /* load j atom coordinates */
 919             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 920                                               x+j_coord_offsetC,x+j_coord_offsetD,
 921                                               &jx0,&jy0,&jz0);
 922
 923             /* Calculate displacement vector */
 924             dx00             = _mm_sub_ps(ix0,jx0);
 925             dy00             = _mm_sub_ps(iy0,jy0);
 926             dz00             = _mm_sub_ps(iz0,jz0);
 927             dx10             = _mm_sub_ps(ix1,jx0);
 928             dy10             = _mm_sub_ps(iy1,jy0);
 929             dz10             = _mm_sub_ps(iz1,jz0);
 930             dx20             = _mm_sub_ps(ix2,jx0);
 931             dy20             = _mm_sub_ps(iy2,jy0);
 932             dz20             = _mm_sub_ps(iz2,jz0);
 933             dx30             = _mm_sub_ps(ix3,jx0);
 934             dy30             = _mm_sub_ps(iy3,jy0);
 935             dz30             = _mm_sub_ps(iz3,jz0);
 936
 937             /* Calculate squared distance and things based on it */
 938             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 939             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 940             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 941             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 942
 943             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 944             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 945             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 946             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 947
 948             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 949             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 950             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 951             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 952
 953             /* Load parameters for j particles */
 954             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 955                                                               charge+jnrC+0,charge+jnrD+0);
 956             vdwjidx0A        = 2*vdwtype[jnrA+0];
 957             vdwjidx0B        = 2*vdwtype[jnrB+0];
 958             vdwjidx0C        = 2*vdwtype[jnrC+0];
 959             vdwjidx0D        = 2*vdwtype[jnrD+0];
 960
 961             fjx0             = _mm_setzero_ps();
 962             fjy0             = _mm_setzero_ps();
 963             fjz0             = _mm_setzero_ps();
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             if (gmx_mm_any_lt(rsq00,rcutoff2))
 970             {
 971
 972             r00              = _mm_mul_ps(rsq00,rinv00);
 973
 974             /* Compute parameters for interactions between i and j atoms */
 975             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 976                                          vdwparam+vdwioffset0+vdwjidx0B,
 977                                          vdwparam+vdwioffset0+vdwjidx0C,
 978                                          vdwparam+vdwioffset0+vdwjidx0D,
 979                                          &c6_00,&c12_00);
 980
 981             /* LENNARD-JONES DISPERSION/REPULSION */
 982
 983             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 984             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 985             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 986             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 987             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 988
 989             d                = _mm_sub_ps(r00,rswitch);
 990             d                = _mm_max_ps(d,_mm_setzero_ps());
 991             d2               = _mm_mul_ps(d,d);
 992             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)))))));
 993
 994             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 995
 996             /* Evaluate switch function */
 997             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 998             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 999             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1000
1001             fscal            = fvdw;
1002
1003             fscal            = _mm_and_ps(fscal,cutoff_mask);
1004
1005             /* Calculate temporary vectorial force */
1006             tx               = _mm_mul_ps(fscal,dx00);
1007             ty               = _mm_mul_ps(fscal,dy00);
1008             tz               = _mm_mul_ps(fscal,dz00);
1009
1010             /* Update vectorial force */
1011             fix0             = _mm_add_ps(fix0,tx);
1012             fiy0             = _mm_add_ps(fiy0,ty);
1013             fiz0             = _mm_add_ps(fiz0,tz);
1014
1015             fjx0             = _mm_add_ps(fjx0,tx);
1016             fjy0             = _mm_add_ps(fjy0,ty);
1017             fjz0             = _mm_add_ps(fjz0,tz);
1018
1019             }
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             if (gmx_mm_any_lt(rsq10,rcutoff2))
1026             {
1027
1028             /* Compute parameters for interactions between i and j atoms */
1029             qq10             = _mm_mul_ps(iq1,jq0);
1030
1031             /* REACTION-FIELD ELECTROSTATICS */
1032             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1033
1034             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1035
1036             fscal            = felec;
1037
1038             fscal            = _mm_and_ps(fscal,cutoff_mask);
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = _mm_mul_ps(fscal,dx10);
1042             ty               = _mm_mul_ps(fscal,dy10);
1043             tz               = _mm_mul_ps(fscal,dz10);
1044
1045             /* Update vectorial force */
1046             fix1             = _mm_add_ps(fix1,tx);
1047             fiy1             = _mm_add_ps(fiy1,ty);
1048             fiz1             = _mm_add_ps(fiz1,tz);
1049
1050             fjx0             = _mm_add_ps(fjx0,tx);
1051             fjy0             = _mm_add_ps(fjy0,ty);
1052             fjz0             = _mm_add_ps(fjz0,tz);
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (gmx_mm_any_lt(rsq20,rcutoff2))
1061             {
1062
1063             /* Compute parameters for interactions between i and j atoms */
1064             qq20             = _mm_mul_ps(iq2,jq0);
1065
1066             /* REACTION-FIELD ELECTROSTATICS */
1067             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1068
1069             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1070
1071             fscal            = felec;
1072
1073             fscal            = _mm_and_ps(fscal,cutoff_mask);
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm_mul_ps(fscal,dx20);
1077             ty               = _mm_mul_ps(fscal,dy20);
1078             tz               = _mm_mul_ps(fscal,dz20);
1079
1080             /* Update vectorial force */
1081             fix2             = _mm_add_ps(fix2,tx);
1082             fiy2             = _mm_add_ps(fiy2,ty);
1083             fiz2             = _mm_add_ps(fiz2,tz);
1084
1085             fjx0             = _mm_add_ps(fjx0,tx);
1086             fjy0             = _mm_add_ps(fjy0,ty);
1087             fjz0             = _mm_add_ps(fjz0,tz);
1088
1089             }
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             if (gmx_mm_any_lt(rsq30,rcutoff2))
1096             {
1097
1098             /* Compute parameters for interactions between i and j atoms */
1099             qq30             = _mm_mul_ps(iq3,jq0);
1100
1101             /* REACTION-FIELD ELECTROSTATICS */
1102             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1103
1104             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1105
1106             fscal            = felec;
1107
1108             fscal            = _mm_and_ps(fscal,cutoff_mask);
1109
1110             /* Calculate temporary vectorial force */
1111             tx               = _mm_mul_ps(fscal,dx30);
1112             ty               = _mm_mul_ps(fscal,dy30);
1113             tz               = _mm_mul_ps(fscal,dz30);
1114
1115             /* Update vectorial force */
1116             fix3             = _mm_add_ps(fix3,tx);
1117             fiy3             = _mm_add_ps(fiy3,ty);
1118             fiz3             = _mm_add_ps(fiz3,tz);
1119
1120             fjx0             = _mm_add_ps(fjx0,tx);
1121             fjy0             = _mm_add_ps(fjy0,ty);
1122             fjz0             = _mm_add_ps(fjz0,tz);
1123
1124             }
1125
1126             fjptrA             = f+j_coord_offsetA;
1127             fjptrB             = f+j_coord_offsetB;
1128             fjptrC             = f+j_coord_offsetC;
1129             fjptrD             = f+j_coord_offsetD;
1130
1131             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1132
1133             /* Inner loop uses 146 flops */
1134         }
1135
1136         if(jidx<j_index_end)
1137         {
1138
1139             /* Get j neighbor index, and coordinate index */
1140             jnrlistA         = jjnr[jidx];
1141             jnrlistB         = jjnr[jidx+1];
1142             jnrlistC         = jjnr[jidx+2];
1143             jnrlistD         = jjnr[jidx+3];
1144             /* Sign of each element will be negative for non-real atoms.
1145              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1146              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1147              */
1148             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1149             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1150             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1151             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1152             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1153             j_coord_offsetA  = DIM*jnrA;
1154             j_coord_offsetB  = DIM*jnrB;
1155             j_coord_offsetC  = DIM*jnrC;
1156             j_coord_offsetD  = DIM*jnrD;
1157
1158             /* load j atom coordinates */
1159             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1160                                               x+j_coord_offsetC,x+j_coord_offsetD,
1161                                               &jx0,&jy0,&jz0);
1162
1163             /* Calculate displacement vector */
1164             dx00             = _mm_sub_ps(ix0,jx0);
1165             dy00             = _mm_sub_ps(iy0,jy0);
1166             dz00             = _mm_sub_ps(iz0,jz0);
1167             dx10             = _mm_sub_ps(ix1,jx0);
1168             dy10             = _mm_sub_ps(iy1,jy0);
1169             dz10             = _mm_sub_ps(iz1,jz0);
1170             dx20             = _mm_sub_ps(ix2,jx0);
1171             dy20             = _mm_sub_ps(iy2,jy0);
1172             dz20             = _mm_sub_ps(iz2,jz0);
1173             dx30             = _mm_sub_ps(ix3,jx0);
1174             dy30             = _mm_sub_ps(iy3,jy0);
1175             dz30             = _mm_sub_ps(iz3,jz0);
1176
1177             /* Calculate squared distance and things based on it */
1178             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1179             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1180             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1181             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1182
1183             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1184             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1185             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1186             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1187
1188             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1189             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1190             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1191             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1192
1193             /* Load parameters for j particles */
1194             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1195                                                               charge+jnrC+0,charge+jnrD+0);
1196             vdwjidx0A        = 2*vdwtype[jnrA+0];
1197             vdwjidx0B        = 2*vdwtype[jnrB+0];
1198             vdwjidx0C        = 2*vdwtype[jnrC+0];
1199             vdwjidx0D        = 2*vdwtype[jnrD+0];
1200
1201             fjx0             = _mm_setzero_ps();
1202             fjy0             = _mm_setzero_ps();
1203             fjz0             = _mm_setzero_ps();
1204
1205             /**************************
1206              * CALCULATE INTERACTIONS *
1207              **************************/
1208
1209             if (gmx_mm_any_lt(rsq00,rcutoff2))
1210             {
1211
1212             r00              = _mm_mul_ps(rsq00,rinv00);
1213             r00              = _mm_andnot_ps(dummy_mask,r00);
1214
1215             /* Compute parameters for interactions between i and j atoms */
1216             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1217                                          vdwparam+vdwioffset0+vdwjidx0B,
1218                                          vdwparam+vdwioffset0+vdwjidx0C,
1219                                          vdwparam+vdwioffset0+vdwjidx0D,
1220                                          &c6_00,&c12_00);
1221
1222             /* LENNARD-JONES DISPERSION/REPULSION */
1223
1224             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1225             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1226             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1227             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1228             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1229
1230             d                = _mm_sub_ps(r00,rswitch);
1231             d                = _mm_max_ps(d,_mm_setzero_ps());
1232             d2               = _mm_mul_ps(d,d);
1233             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)))))));
1234
1235             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1236
1237             /* Evaluate switch function */
1238             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1239             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1240             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1241
1242             fscal            = fvdw;
1243
1244             fscal            = _mm_and_ps(fscal,cutoff_mask);
1245
1246             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1247
1248             /* Calculate temporary vectorial force */
1249             tx               = _mm_mul_ps(fscal,dx00);
1250             ty               = _mm_mul_ps(fscal,dy00);
1251             tz               = _mm_mul_ps(fscal,dz00);
1252
1253             /* Update vectorial force */
1254             fix0             = _mm_add_ps(fix0,tx);
1255             fiy0             = _mm_add_ps(fiy0,ty);
1256             fiz0             = _mm_add_ps(fiz0,tz);
1257
1258             fjx0             = _mm_add_ps(fjx0,tx);
1259             fjy0             = _mm_add_ps(fjy0,ty);
1260             fjz0             = _mm_add_ps(fjz0,tz);
1261
1262             }
1263
1264             /**************************
1265              * CALCULATE INTERACTIONS *
1266              **************************/
1267
1268             if (gmx_mm_any_lt(rsq10,rcutoff2))
1269             {
1270
1271             /* Compute parameters for interactions between i and j atoms */
1272             qq10             = _mm_mul_ps(iq1,jq0);
1273
1274             /* REACTION-FIELD ELECTROSTATICS */
1275             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1276
1277             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1278
1279             fscal            = felec;
1280
1281             fscal            = _mm_and_ps(fscal,cutoff_mask);
1282
1283             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm_mul_ps(fscal,dx10);
1287             ty               = _mm_mul_ps(fscal,dy10);
1288             tz               = _mm_mul_ps(fscal,dz10);
1289
1290             /* Update vectorial force */
1291             fix1             = _mm_add_ps(fix1,tx);
1292             fiy1             = _mm_add_ps(fiy1,ty);
1293             fiz1             = _mm_add_ps(fiz1,tz);
1294
1295             fjx0             = _mm_add_ps(fjx0,tx);
1296             fjy0             = _mm_add_ps(fjy0,ty);
1297             fjz0             = _mm_add_ps(fjz0,tz);
1298
1299             }
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             if (gmx_mm_any_lt(rsq20,rcutoff2))
1306             {
1307
1308             /* Compute parameters for interactions between i and j atoms */
1309             qq20             = _mm_mul_ps(iq2,jq0);
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1313
1314             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1315
1316             fscal            = felec;
1317
1318             fscal            = _mm_and_ps(fscal,cutoff_mask);
1319
1320             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1321
1322             /* Calculate temporary vectorial force */
1323             tx               = _mm_mul_ps(fscal,dx20);
1324             ty               = _mm_mul_ps(fscal,dy20);
1325             tz               = _mm_mul_ps(fscal,dz20);
1326
1327             /* Update vectorial force */
1328             fix2             = _mm_add_ps(fix2,tx);
1329             fiy2             = _mm_add_ps(fiy2,ty);
1330             fiz2             = _mm_add_ps(fiz2,tz);
1331
1332             fjx0             = _mm_add_ps(fjx0,tx);
1333             fjy0             = _mm_add_ps(fjy0,ty);
1334             fjz0             = _mm_add_ps(fjz0,tz);
1335
1336             }
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             if (gmx_mm_any_lt(rsq30,rcutoff2))
1343             {
1344
1345             /* Compute parameters for interactions between i and j atoms */
1346             qq30             = _mm_mul_ps(iq3,jq0);
1347
1348             /* REACTION-FIELD ELECTROSTATICS */
1349             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1350
1351             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1352
1353             fscal            = felec;
1354
1355             fscal            = _mm_and_ps(fscal,cutoff_mask);
1356
1357             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1358
1359             /* Calculate temporary vectorial force */
1360             tx               = _mm_mul_ps(fscal,dx30);
1361             ty               = _mm_mul_ps(fscal,dy30);
1362             tz               = _mm_mul_ps(fscal,dz30);
1363
1364             /* Update vectorial force */
1365             fix3             = _mm_add_ps(fix3,tx);
1366             fiy3             = _mm_add_ps(fiy3,ty);
1367             fiz3             = _mm_add_ps(fiz3,tz);
1368
1369             fjx0             = _mm_add_ps(fjx0,tx);
1370             fjy0             = _mm_add_ps(fjy0,ty);
1371             fjz0             = _mm_add_ps(fjz0,tz);
1372
1373             }
1374
1375             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1376             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1377             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1378             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1379
1380             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1381
1382             /* Inner loop uses 147 flops */
1383         }
1384
1385         /* End of innermost loop */
1386
1387         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1388                                               f+i_coord_offset,fshift+i_shift_offset);
1389
1390         /* Increment number of inner iterations */
1391         inneriter                  += j_index_end - j_index_start;
1392
1393         /* Outer loop uses 24 flops */
1394     }
1395
1396     /* Increment number of outer iterations */
1397     outeriter        += nri;
1398
1399     /* Update outer/inner flops */
1400
1401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*147);
1402 }