src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse4_1_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_single.h"
  34 #include "kernelutil_x86_sse4_1_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  80     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  81     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  82     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  83     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  90     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  91     __m128i          ewitab;
  92     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  93     real             *ewtab;
  94     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  95     real             rswitch_scalar,d_scalar;
  96     __m128           dummy_mask,cutoff_mask;
  97     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  98     __m128           one     = _mm_set1_ps(1.0);
  99     __m128           two     = _mm_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 118     ewtab            = fr->ic->tabq_coul_FDV0;
 119     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 120     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 125     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 126     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 127     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 128
 129     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 130     rcutoff_scalar   = fr->rcoulomb;
 131     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 132     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 133
 134     rswitch_scalar   = fr->rcoulomb_switch;
 135     rswitch          = _mm_set1_ps(rswitch_scalar);
 136     /* Setup switch parameters */
 137     d_scalar         = rcutoff_scalar-rswitch_scalar;
 138     d                = _mm_set1_ps(d_scalar);
 139     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 140     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 141     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 142     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 143     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 144     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = jnrC = jnrD = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150     j_coord_offsetC = 0;
 151     j_coord_offsetD = 0;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     for(iidx=0;iidx<4*DIM;iidx++)
 157     {
 158         scratch[iidx] = 0.0;
 159     }
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 177                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 178
 179         fix0             = _mm_setzero_ps();
 180         fiy0             = _mm_setzero_ps();
 181         fiz0             = _mm_setzero_ps();
 182         fix1             = _mm_setzero_ps();
 183         fiy1             = _mm_setzero_ps();
 184         fiz1             = _mm_setzero_ps();
 185         fix2             = _mm_setzero_ps();
 186         fiy2             = _mm_setzero_ps();
 187         fiz2             = _mm_setzero_ps();
 188         fix3             = _mm_setzero_ps();
 189         fiy3             = _mm_setzero_ps();
 190         fiz3             = _mm_setzero_ps();
 191
 192         /* Reset potential sums */
 193         velecsum         = _mm_setzero_ps();
 194         vvdwsum          = _mm_setzero_ps();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             jnrC             = jjnr[jidx+2];
 204             jnrD             = jjnr[jidx+3];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207             j_coord_offsetC  = DIM*jnrC;
 208             j_coord_offsetD  = DIM*jnrD;
 209
 210             /* load j atom coordinates */
 211             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 212                                               x+j_coord_offsetC,x+j_coord_offsetD,
 213                                               &jx0,&jy0,&jz0);
 214
 215             /* Calculate displacement vector */
 216             dx00             = _mm_sub_ps(ix0,jx0);
 217             dy00             = _mm_sub_ps(iy0,jy0);
 218             dz00             = _mm_sub_ps(iz0,jz0);
 219             dx10             = _mm_sub_ps(ix1,jx0);
 220             dy10             = _mm_sub_ps(iy1,jy0);
 221             dz10             = _mm_sub_ps(iz1,jz0);
 222             dx20             = _mm_sub_ps(ix2,jx0);
 223             dy20             = _mm_sub_ps(iy2,jy0);
 224             dz20             = _mm_sub_ps(iz2,jz0);
 225             dx30             = _mm_sub_ps(ix3,jx0);
 226             dy30             = _mm_sub_ps(iy3,jy0);
 227             dz30             = _mm_sub_ps(iz3,jz0);
 228
 229             /* Calculate squared distance and things based on it */
 230             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 231             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 232             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 233             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 234
 235             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 236             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 237             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 238             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 239
 240             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 241             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 242             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 243             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 244
 245             /* Load parameters for j particles */
 246             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 247                                                               charge+jnrC+0,charge+jnrD+0);
 248             vdwjidx0A        = 2*vdwtype[jnrA+0];
 249             vdwjidx0B        = 2*vdwtype[jnrB+0];
 250             vdwjidx0C        = 2*vdwtype[jnrC+0];
 251             vdwjidx0D        = 2*vdwtype[jnrD+0];
 252
 253             fjx0             = _mm_setzero_ps();
 254             fjy0             = _mm_setzero_ps();
 255             fjz0             = _mm_setzero_ps();
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             if (gmx_mm_any_lt(rsq00,rcutoff2))
 262             {
 263
 264             r00              = _mm_mul_ps(rsq00,rinv00);
 265
 266             /* Compute parameters for interactions between i and j atoms */
 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             /* LENNARD-JONES DISPERSION/REPULSION */
 274
 275             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 276             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 277             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 278             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 279             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 280
 281             d                = _mm_sub_ps(r00,rswitch);
 282             d                = _mm_max_ps(d,_mm_setzero_ps());
 283             d2               = _mm_mul_ps(d,d);
 284             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)))))));
 285
 286             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 287
 288             /* Evaluate switch function */
 289             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 290             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 291             vvdw             = _mm_mul_ps(vvdw,sw);
 292             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 296             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 297
 298             fscal            = fvdw;
 299
 300             fscal            = _mm_and_ps(fscal,cutoff_mask);
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = _mm_mul_ps(fscal,dx00);
 304             ty               = _mm_mul_ps(fscal,dy00);
 305             tz               = _mm_mul_ps(fscal,dz00);
 306
 307             /* Update vectorial force */
 308             fix0             = _mm_add_ps(fix0,tx);
 309             fiy0             = _mm_add_ps(fiy0,ty);
 310             fiz0             = _mm_add_ps(fiz0,tz);
 311
 312             fjx0             = _mm_add_ps(fjx0,tx);
 313             fjy0             = _mm_add_ps(fjy0,ty);
 314             fjz0             = _mm_add_ps(fjz0,tz);
 315
 316             }
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             if (gmx_mm_any_lt(rsq10,rcutoff2))
 323             {
 324
 325             r10              = _mm_mul_ps(rsq10,rinv10);
 326
 327             /* Compute parameters for interactions between i and j atoms */
 328             qq10             = _mm_mul_ps(iq1,jq0);
 329
 330             /* EWALD ELECTROSTATICS */
 331
 332             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 333             ewrt             = _mm_mul_ps(r10,ewtabscale);
 334             ewitab           = _mm_cvttps_epi32(ewrt);
 335             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 336             ewitab           = _mm_slli_epi32(ewitab,2);
 337             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 338             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 339             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 340             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 341             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 342             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 343             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 344             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 345             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 346
 347             d                = _mm_sub_ps(r10,rswitch);
 348             d                = _mm_max_ps(d,_mm_setzero_ps());
 349             d2               = _mm_mul_ps(d,d);
 350             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)))))));
 351
 352             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 353
 354             /* Evaluate switch function */
 355             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 356             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 357             velec            = _mm_mul_ps(velec,sw);
 358             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velec            = _mm_and_ps(velec,cutoff_mask);
 362             velecsum         = _mm_add_ps(velecsum,velec);
 363
 364             fscal            = felec;
 365
 366             fscal            = _mm_and_ps(fscal,cutoff_mask);
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = _mm_mul_ps(fscal,dx10);
 370             ty               = _mm_mul_ps(fscal,dy10);
 371             tz               = _mm_mul_ps(fscal,dz10);
 372
 373             /* Update vectorial force */
 374             fix1             = _mm_add_ps(fix1,tx);
 375             fiy1             = _mm_add_ps(fiy1,ty);
 376             fiz1             = _mm_add_ps(fiz1,tz);
 377
 378             fjx0             = _mm_add_ps(fjx0,tx);
 379             fjy0             = _mm_add_ps(fjy0,ty);
 380             fjz0             = _mm_add_ps(fjz0,tz);
 381
 382             }
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             if (gmx_mm_any_lt(rsq20,rcutoff2))
 389             {
 390
 391             r20              = _mm_mul_ps(rsq20,rinv20);
 392
 393             /* Compute parameters for interactions between i and j atoms */
 394             qq20             = _mm_mul_ps(iq2,jq0);
 395
 396             /* EWALD ELECTROSTATICS */
 397
 398             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 399             ewrt             = _mm_mul_ps(r20,ewtabscale);
 400             ewitab           = _mm_cvttps_epi32(ewrt);
 401             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 402             ewitab           = _mm_slli_epi32(ewitab,2);
 403             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 404             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 405             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 406             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 407             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 408             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 409             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 410             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 411             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 412
 413             d                = _mm_sub_ps(r20,rswitch);
 414             d                = _mm_max_ps(d,_mm_setzero_ps());
 415             d2               = _mm_mul_ps(d,d);
 416             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)))))));
 417
 418             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 419
 420             /* Evaluate switch function */
 421             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 422             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 423             velec            = _mm_mul_ps(velec,sw);
 424             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _mm_and_ps(velec,cutoff_mask);
 428             velecsum         = _mm_add_ps(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             fscal            = _mm_and_ps(fscal,cutoff_mask);
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = _mm_mul_ps(fscal,dx20);
 436             ty               = _mm_mul_ps(fscal,dy20);
 437             tz               = _mm_mul_ps(fscal,dz20);
 438
 439             /* Update vectorial force */
 440             fix2             = _mm_add_ps(fix2,tx);
 441             fiy2             = _mm_add_ps(fiy2,ty);
 442             fiz2             = _mm_add_ps(fiz2,tz);
 443
 444             fjx0             = _mm_add_ps(fjx0,tx);
 445             fjy0             = _mm_add_ps(fjy0,ty);
 446             fjz0             = _mm_add_ps(fjz0,tz);
 447
 448             }
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             if (gmx_mm_any_lt(rsq30,rcutoff2))
 455             {
 456
 457             r30              = _mm_mul_ps(rsq30,rinv30);
 458
 459             /* Compute parameters for interactions between i and j atoms */
 460             qq30             = _mm_mul_ps(iq3,jq0);
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = _mm_mul_ps(r30,ewtabscale);
 466             ewitab           = _mm_cvttps_epi32(ewrt);
 467             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 468             ewitab           = _mm_slli_epi32(ewitab,2);
 469             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 470             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 471             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 472             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 473             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 474             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 475             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 476             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 477             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 478
 479             d                = _mm_sub_ps(r30,rswitch);
 480             d                = _mm_max_ps(d,_mm_setzero_ps());
 481             d2               = _mm_mul_ps(d,d);
 482             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)))))));
 483
 484             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 485
 486             /* Evaluate switch function */
 487             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 488             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
 489             velec            = _mm_mul_ps(velec,sw);
 490             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 491
 492             /* Update potential sum for this i atom from the interaction with this j atom. */
 493             velec            = _mm_and_ps(velec,cutoff_mask);
 494             velecsum         = _mm_add_ps(velecsum,velec);
 495
 496             fscal            = felec;
 497
 498             fscal            = _mm_and_ps(fscal,cutoff_mask);
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = _mm_mul_ps(fscal,dx30);
 502             ty               = _mm_mul_ps(fscal,dy30);
 503             tz               = _mm_mul_ps(fscal,dz30);
 504
 505             /* Update vectorial force */
 506             fix3             = _mm_add_ps(fix3,tx);
 507             fiy3             = _mm_add_ps(fiy3,ty);
 508             fiz3             = _mm_add_ps(fiz3,tz);
 509
 510             fjx0             = _mm_add_ps(fjx0,tx);
 511             fjy0             = _mm_add_ps(fjy0,ty);
 512             fjz0             = _mm_add_ps(fjz0,tz);
 513
 514             }
 515
 516             fjptrA             = f+j_coord_offsetA;
 517             fjptrB             = f+j_coord_offsetB;
 518             fjptrC             = f+j_coord_offsetC;
 519             fjptrD             = f+j_coord_offsetD;
 520
 521             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 522
 523             /* Inner loop uses 254 flops */
 524         }
 525
 526         if(jidx<j_index_end)
 527         {
 528
 529             /* Get j neighbor index, and coordinate index */
 530             jnrlistA         = jjnr[jidx];
 531             jnrlistB         = jjnr[jidx+1];
 532             jnrlistC         = jjnr[jidx+2];
 533             jnrlistD         = jjnr[jidx+3];
 534             /* Sign of each element will be negative for non-real atoms.
 535              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 536              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 537              */
 538             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 539             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 540             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 541             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 542             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 543             j_coord_offsetA  = DIM*jnrA;
 544             j_coord_offsetB  = DIM*jnrB;
 545             j_coord_offsetC  = DIM*jnrC;
 546             j_coord_offsetD  = DIM*jnrD;
 547
 548             /* load j atom coordinates */
 549             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 550                                               x+j_coord_offsetC,x+j_coord_offsetD,
 551                                               &jx0,&jy0,&jz0);
 552
 553             /* Calculate displacement vector */
 554             dx00             = _mm_sub_ps(ix0,jx0);
 555             dy00             = _mm_sub_ps(iy0,jy0);
 556             dz00             = _mm_sub_ps(iz0,jz0);
 557             dx10             = _mm_sub_ps(ix1,jx0);
 558             dy10             = _mm_sub_ps(iy1,jy0);
 559             dz10             = _mm_sub_ps(iz1,jz0);
 560             dx20             = _mm_sub_ps(ix2,jx0);
 561             dy20             = _mm_sub_ps(iy2,jy0);
 562             dz20             = _mm_sub_ps(iz2,jz0);
 563             dx30             = _mm_sub_ps(ix3,jx0);
 564             dy30             = _mm_sub_ps(iy3,jy0);
 565             dz30             = _mm_sub_ps(iz3,jz0);
 566
 567             /* Calculate squared distance and things based on it */
 568             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 569             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 570             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 571             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 572
 573             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 574             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 575             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 576             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 577
 578             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 579             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 580             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 581             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 582
 583             /* Load parameters for j particles */
 584             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 585                                                               charge+jnrC+0,charge+jnrD+0);
 586             vdwjidx0A        = 2*vdwtype[jnrA+0];
 587             vdwjidx0B        = 2*vdwtype[jnrB+0];
 588             vdwjidx0C        = 2*vdwtype[jnrC+0];
 589             vdwjidx0D        = 2*vdwtype[jnrD+0];
 590
 591             fjx0             = _mm_setzero_ps();
 592             fjy0             = _mm_setzero_ps();
 593             fjz0             = _mm_setzero_ps();
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             if (gmx_mm_any_lt(rsq00,rcutoff2))
 600             {
 601
 602             r00              = _mm_mul_ps(rsq00,rinv00);
 603             r00              = _mm_andnot_ps(dummy_mask,r00);
 604
 605             /* Compute parameters for interactions between i and j atoms */
 606             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 607                                          vdwparam+vdwioffset0+vdwjidx0B,
 608                                          vdwparam+vdwioffset0+vdwjidx0C,
 609                                          vdwparam+vdwioffset0+vdwjidx0D,
 610                                          &c6_00,&c12_00);
 611
 612             /* LENNARD-JONES DISPERSION/REPULSION */
 613
 614             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 615             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 616             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 617             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 618             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 619
 620             d                = _mm_sub_ps(r00,rswitch);
 621             d                = _mm_max_ps(d,_mm_setzero_ps());
 622             d2               = _mm_mul_ps(d,d);
 623             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)))))));
 624
 625             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 626
 627             /* Evaluate switch function */
 628             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 629             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 630             vvdw             = _mm_mul_ps(vvdw,sw);
 631             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 632
 633             /* Update potential sum for this i atom from the interaction with this j atom. */
 634             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 635             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 636             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 637
 638             fscal            = fvdw;
 639
 640             fscal            = _mm_and_ps(fscal,cutoff_mask);
 641
 642             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = _mm_mul_ps(fscal,dx00);
 646             ty               = _mm_mul_ps(fscal,dy00);
 647             tz               = _mm_mul_ps(fscal,dz00);
 648
 649             /* Update vectorial force */
 650             fix0             = _mm_add_ps(fix0,tx);
 651             fiy0             = _mm_add_ps(fiy0,ty);
 652             fiz0             = _mm_add_ps(fiz0,tz);
 653
 654             fjx0             = _mm_add_ps(fjx0,tx);
 655             fjy0             = _mm_add_ps(fjy0,ty);
 656             fjz0             = _mm_add_ps(fjz0,tz);
 657
 658             }
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             if (gmx_mm_any_lt(rsq10,rcutoff2))
 665             {
 666
 667             r10              = _mm_mul_ps(rsq10,rinv10);
 668             r10              = _mm_andnot_ps(dummy_mask,r10);
 669
 670             /* Compute parameters for interactions between i and j atoms */
 671             qq10             = _mm_mul_ps(iq1,jq0);
 672
 673             /* EWALD ELECTROSTATICS */
 674
 675             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 676             ewrt             = _mm_mul_ps(r10,ewtabscale);
 677             ewitab           = _mm_cvttps_epi32(ewrt);
 678             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 679             ewitab           = _mm_slli_epi32(ewitab,2);
 680             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 681             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 682             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 683             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 684             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 685             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 686             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 687             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 688             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 689
 690             d                = _mm_sub_ps(r10,rswitch);
 691             d                = _mm_max_ps(d,_mm_setzero_ps());
 692             d2               = _mm_mul_ps(d,d);
 693             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)))))));
 694
 695             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 696
 697             /* Evaluate switch function */
 698             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 699             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 700             velec            = _mm_mul_ps(velec,sw);
 701             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 702
 703             /* Update potential sum for this i atom from the interaction with this j atom. */
 704             velec            = _mm_and_ps(velec,cutoff_mask);
 705             velec            = _mm_andnot_ps(dummy_mask,velec);
 706             velecsum         = _mm_add_ps(velecsum,velec);
 707
 708             fscal            = felec;
 709
 710             fscal            = _mm_and_ps(fscal,cutoff_mask);
 711
 712             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 713
 714             /* Calculate temporary vectorial force */
 715             tx               = _mm_mul_ps(fscal,dx10);
 716             ty               = _mm_mul_ps(fscal,dy10);
 717             tz               = _mm_mul_ps(fscal,dz10);
 718
 719             /* Update vectorial force */
 720             fix1             = _mm_add_ps(fix1,tx);
 721             fiy1             = _mm_add_ps(fiy1,ty);
 722             fiz1             = _mm_add_ps(fiz1,tz);
 723
 724             fjx0             = _mm_add_ps(fjx0,tx);
 725             fjy0             = _mm_add_ps(fjy0,ty);
 726             fjz0             = _mm_add_ps(fjz0,tz);
 727
 728             }
 729
 730             /**************************
 731              * CALCULATE INTERACTIONS *
 732              **************************/
 733
 734             if (gmx_mm_any_lt(rsq20,rcutoff2))
 735             {
 736
 737             r20              = _mm_mul_ps(rsq20,rinv20);
 738             r20              = _mm_andnot_ps(dummy_mask,r20);
 739
 740             /* Compute parameters for interactions between i and j atoms */
 741             qq20             = _mm_mul_ps(iq2,jq0);
 742
 743             /* EWALD ELECTROSTATICS */
 744
 745             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 746             ewrt             = _mm_mul_ps(r20,ewtabscale);
 747             ewitab           = _mm_cvttps_epi32(ewrt);
 748             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 749             ewitab           = _mm_slli_epi32(ewitab,2);
 750             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 751             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 752             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 753             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 754             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 755             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 756             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 757             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 758             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 759
 760             d                = _mm_sub_ps(r20,rswitch);
 761             d                = _mm_max_ps(d,_mm_setzero_ps());
 762             d2               = _mm_mul_ps(d,d);
 763             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)))))));
 764
 765             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 766
 767             /* Evaluate switch function */
 768             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 769             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 770             velec            = _mm_mul_ps(velec,sw);
 771             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 772
 773             /* Update potential sum for this i atom from the interaction with this j atom. */
 774             velec            = _mm_and_ps(velec,cutoff_mask);
 775             velec            = _mm_andnot_ps(dummy_mask,velec);
 776             velecsum         = _mm_add_ps(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm_and_ps(fscal,cutoff_mask);
 781
 782             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 783
 784             /* Calculate temporary vectorial force */
 785             tx               = _mm_mul_ps(fscal,dx20);
 786             ty               = _mm_mul_ps(fscal,dy20);
 787             tz               = _mm_mul_ps(fscal,dz20);
 788
 789             /* Update vectorial force */
 790             fix2             = _mm_add_ps(fix2,tx);
 791             fiy2             = _mm_add_ps(fiy2,ty);
 792             fiz2             = _mm_add_ps(fiz2,tz);
 793
 794             fjx0             = _mm_add_ps(fjx0,tx);
 795             fjy0             = _mm_add_ps(fjy0,ty);
 796             fjz0             = _mm_add_ps(fjz0,tz);
 797
 798             }
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             if (gmx_mm_any_lt(rsq30,rcutoff2))
 805             {
 806
 807             r30              = _mm_mul_ps(rsq30,rinv30);
 808             r30              = _mm_andnot_ps(dummy_mask,r30);
 809
 810             /* Compute parameters for interactions between i and j atoms */
 811             qq30             = _mm_mul_ps(iq3,jq0);
 812
 813             /* EWALD ELECTROSTATICS */
 814
 815             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 816             ewrt             = _mm_mul_ps(r30,ewtabscale);
 817             ewitab           = _mm_cvttps_epi32(ewrt);
 818             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 819             ewitab           = _mm_slli_epi32(ewitab,2);
 820             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 821             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 822             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 823             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 824             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 825             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 826             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 827             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 828             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 829
 830             d                = _mm_sub_ps(r30,rswitch);
 831             d                = _mm_max_ps(d,_mm_setzero_ps());
 832             d2               = _mm_mul_ps(d,d);
 833             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)))))));
 834
 835             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 836
 837             /* Evaluate switch function */
 838             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 839             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
 840             velec            = _mm_mul_ps(velec,sw);
 841             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 842
 843             /* Update potential sum for this i atom from the interaction with this j atom. */
 844             velec            = _mm_and_ps(velec,cutoff_mask);
 845             velec            = _mm_andnot_ps(dummy_mask,velec);
 846             velecsum         = _mm_add_ps(velecsum,velec);
 847
 848             fscal            = felec;
 849
 850             fscal            = _mm_and_ps(fscal,cutoff_mask);
 851
 852             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 853
 854             /* Calculate temporary vectorial force */
 855             tx               = _mm_mul_ps(fscal,dx30);
 856             ty               = _mm_mul_ps(fscal,dy30);
 857             tz               = _mm_mul_ps(fscal,dz30);
 858
 859             /* Update vectorial force */
 860             fix3             = _mm_add_ps(fix3,tx);
 861             fiy3             = _mm_add_ps(fiy3,ty);
 862             fiz3             = _mm_add_ps(fiz3,tz);
 863
 864             fjx0             = _mm_add_ps(fjx0,tx);
 865             fjy0             = _mm_add_ps(fjy0,ty);
 866             fjz0             = _mm_add_ps(fjz0,tz);
 867
 868             }
 869
 870             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 871             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 872             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 873             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 874
 875             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 876
 877             /* Inner loop uses 258 flops */
 878         }
 879
 880         /* End of innermost loop */
 881
 882         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 883                                               f+i_coord_offset,fshift+i_shift_offset);
 884
 885         ggid                        = gid[iidx];
 886         /* Update potential energies */
 887         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 888         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 889
 890         /* Increment number of inner iterations */
 891         inneriter                  += j_index_end - j_index_start;
 892
 893         /* Outer loop uses 26 flops */
 894     }
 895
 896     /* Increment number of outer iterations */
 897     outeriter        += nri;
 898
 899     /* Update outer/inner flops */
 900
 901     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*258);
 902 }
 903 /*
 904  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single
 905  * Electrostatics interaction: Ewald
 906  * VdW interaction:            LennardJones
 907  * Geometry:                   Water4-Particle
 908  * Calculate force/pot:        Force
 909  */
 910 void
 911 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_single
 912                     (t_nblist * gmx_restrict                nlist,
 913                      rvec * gmx_restrict                    xx,
 914                      rvec * gmx_restrict                    ff,
 915                      t_forcerec * gmx_restrict              fr,
 916                      t_mdatoms * gmx_restrict               mdatoms,
 917                      nb_kernel_data_t * gmx_restrict        kernel_data,
 918                      t_nrnb * gmx_restrict                  nrnb)
 919 {
 920     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 921      * just 0 for non-waters.
 922      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 923      * jnr indices corresponding to data put in the four positions in the SIMD register.
 924      */
 925     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 926     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 927     int              jnrA,jnrB,jnrC,jnrD;
 928     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 929     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 930     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 931     real             rcutoff_scalar;
 932     real             *shiftvec,*fshift,*x,*f;
 933     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 934     real             scratch[4*DIM];
 935     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 936     int              vdwioffset0;
 937     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 938     int              vdwioffset1;
 939     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 940     int              vdwioffset2;
 941     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 942     int              vdwioffset3;
 943     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 944     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 945     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 946     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 947     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 948     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 949     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 950     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 951     real             *charge;
 952     int              nvdwtype;
 953     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 954     int              *vdwtype;
 955     real             *vdwparam;
 956     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 957     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 958     __m128i          ewitab;
 959     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 960     real             *ewtab;
 961     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 962     real             rswitch_scalar,d_scalar;
 963     __m128           dummy_mask,cutoff_mask;
 964     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 965     __m128           one     = _mm_set1_ps(1.0);
 966     __m128           two     = _mm_set1_ps(2.0);
 967     x                = xx[0];
 968     f                = ff[0];
 969
 970     nri              = nlist->nri;
 971     iinr             = nlist->iinr;
 972     jindex           = nlist->jindex;
 973     jjnr             = nlist->jjnr;
 974     shiftidx         = nlist->shift;
 975     gid              = nlist->gid;
 976     shiftvec         = fr->shift_vec[0];
 977     fshift           = fr->fshift[0];
 978     facel            = _mm_set1_ps(fr->epsfac);
 979     charge           = mdatoms->chargeA;
 980     nvdwtype         = fr->ntype;
 981     vdwparam         = fr->nbfp;
 982     vdwtype          = mdatoms->typeA;
 983
 984     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 985     ewtab            = fr->ic->tabq_coul_FDV0;
 986     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 987     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 988
 989     /* Setup water-specific parameters */
 990     inr              = nlist->iinr[0];
 991     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 992     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 993     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 994     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 995
 996     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 997     rcutoff_scalar   = fr->rcoulomb;
 998     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 999     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1000
1001     rswitch_scalar   = fr->rcoulomb_switch;
1002     rswitch          = _mm_set1_ps(rswitch_scalar);
1003     /* Setup switch parameters */
1004     d_scalar         = rcutoff_scalar-rswitch_scalar;
1005     d                = _mm_set1_ps(d_scalar);
1006     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1007     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1008     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1009     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1010     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1011     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1012
1013     /* Avoid stupid compiler warnings */
1014     jnrA = jnrB = jnrC = jnrD = 0;
1015     j_coord_offsetA = 0;
1016     j_coord_offsetB = 0;
1017     j_coord_offsetC = 0;
1018     j_coord_offsetD = 0;
1019
1020     outeriter        = 0;
1021     inneriter        = 0;
1022
1023     for(iidx=0;iidx<4*DIM;iidx++)
1024     {
1025         scratch[iidx] = 0.0;
1026     }
1027
1028     /* Start outer loop over neighborlists */
1029     for(iidx=0; iidx<nri; iidx++)
1030     {
1031         /* Load shift vector for this list */
1032         i_shift_offset   = DIM*shiftidx[iidx];
1033
1034         /* Load limits for loop over neighbors */
1035         j_index_start    = jindex[iidx];
1036         j_index_end      = jindex[iidx+1];
1037
1038         /* Get outer coordinate index */
1039         inr              = iinr[iidx];
1040         i_coord_offset   = DIM*inr;
1041
1042         /* Load i particle coords and add shift vector */
1043         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1044                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1045
1046         fix0             = _mm_setzero_ps();
1047         fiy0             = _mm_setzero_ps();
1048         fiz0             = _mm_setzero_ps();
1049         fix1             = _mm_setzero_ps();
1050         fiy1             = _mm_setzero_ps();
1051         fiz1             = _mm_setzero_ps();
1052         fix2             = _mm_setzero_ps();
1053         fiy2             = _mm_setzero_ps();
1054         fiz2             = _mm_setzero_ps();
1055         fix3             = _mm_setzero_ps();
1056         fiy3             = _mm_setzero_ps();
1057         fiz3             = _mm_setzero_ps();
1058
1059         /* Start inner kernel loop */
1060         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1061         {
1062
1063             /* Get j neighbor index, and coordinate index */
1064             jnrA             = jjnr[jidx];
1065             jnrB             = jjnr[jidx+1];
1066             jnrC             = jjnr[jidx+2];
1067             jnrD             = jjnr[jidx+3];
1068             j_coord_offsetA  = DIM*jnrA;
1069             j_coord_offsetB  = DIM*jnrB;
1070             j_coord_offsetC  = DIM*jnrC;
1071             j_coord_offsetD  = DIM*jnrD;
1072
1073             /* load j atom coordinates */
1074             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1075                                               x+j_coord_offsetC,x+j_coord_offsetD,
1076                                               &jx0,&jy0,&jz0);
1077
1078             /* Calculate displacement vector */
1079             dx00             = _mm_sub_ps(ix0,jx0);
1080             dy00             = _mm_sub_ps(iy0,jy0);
1081             dz00             = _mm_sub_ps(iz0,jz0);
1082             dx10             = _mm_sub_ps(ix1,jx0);
1083             dy10             = _mm_sub_ps(iy1,jy0);
1084             dz10             = _mm_sub_ps(iz1,jz0);
1085             dx20             = _mm_sub_ps(ix2,jx0);
1086             dy20             = _mm_sub_ps(iy2,jy0);
1087             dz20             = _mm_sub_ps(iz2,jz0);
1088             dx30             = _mm_sub_ps(ix3,jx0);
1089             dy30             = _mm_sub_ps(iy3,jy0);
1090             dz30             = _mm_sub_ps(iz3,jz0);
1091
1092             /* Calculate squared distance and things based on it */
1093             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1094             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1095             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1096             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1097
1098             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1099             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1100             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1101             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1102
1103             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1104             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1105             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1106             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1107
1108             /* Load parameters for j particles */
1109             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1110                                                               charge+jnrC+0,charge+jnrD+0);
1111             vdwjidx0A        = 2*vdwtype[jnrA+0];
1112             vdwjidx0B        = 2*vdwtype[jnrB+0];
1113             vdwjidx0C        = 2*vdwtype[jnrC+0];
1114             vdwjidx0D        = 2*vdwtype[jnrD+0];
1115
1116             fjx0             = _mm_setzero_ps();
1117             fjy0             = _mm_setzero_ps();
1118             fjz0             = _mm_setzero_ps();
1119
1120             /**************************
1121              * CALCULATE INTERACTIONS *
1122              **************************/
1123
1124             if (gmx_mm_any_lt(rsq00,rcutoff2))
1125             {
1126
1127             r00              = _mm_mul_ps(rsq00,rinv00);
1128
1129             /* Compute parameters for interactions between i and j atoms */
1130             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1131                                          vdwparam+vdwioffset0+vdwjidx0B,
1132                                          vdwparam+vdwioffset0+vdwjidx0C,
1133                                          vdwparam+vdwioffset0+vdwjidx0D,
1134                                          &c6_00,&c12_00);
1135
1136             /* LENNARD-JONES DISPERSION/REPULSION */
1137
1138             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1139             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1140             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1141             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1142             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1143
1144             d                = _mm_sub_ps(r00,rswitch);
1145             d                = _mm_max_ps(d,_mm_setzero_ps());
1146             d2               = _mm_mul_ps(d,d);
1147             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)))))));
1148
1149             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1150
1151             /* Evaluate switch function */
1152             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1153             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1154             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1155
1156             fscal            = fvdw;
1157
1158             fscal            = _mm_and_ps(fscal,cutoff_mask);
1159
1160             /* Calculate temporary vectorial force */
1161             tx               = _mm_mul_ps(fscal,dx00);
1162             ty               = _mm_mul_ps(fscal,dy00);
1163             tz               = _mm_mul_ps(fscal,dz00);
1164
1165             /* Update vectorial force */
1166             fix0             = _mm_add_ps(fix0,tx);
1167             fiy0             = _mm_add_ps(fiy0,ty);
1168             fiz0             = _mm_add_ps(fiz0,tz);
1169
1170             fjx0             = _mm_add_ps(fjx0,tx);
1171             fjy0             = _mm_add_ps(fjy0,ty);
1172             fjz0             = _mm_add_ps(fjz0,tz);
1173
1174             }
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             if (gmx_mm_any_lt(rsq10,rcutoff2))
1181             {
1182
1183             r10              = _mm_mul_ps(rsq10,rinv10);
1184
1185             /* Compute parameters for interactions between i and j atoms */
1186             qq10             = _mm_mul_ps(iq1,jq0);
1187
1188             /* EWALD ELECTROSTATICS */
1189
1190             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1191             ewrt             = _mm_mul_ps(r10,ewtabscale);
1192             ewitab           = _mm_cvttps_epi32(ewrt);
1193             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1194             ewitab           = _mm_slli_epi32(ewitab,2);
1195             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1196             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1197             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1198             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1199             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1200             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1201             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1202             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1203             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1204
1205             d                = _mm_sub_ps(r10,rswitch);
1206             d                = _mm_max_ps(d,_mm_setzero_ps());
1207             d2               = _mm_mul_ps(d,d);
1208             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)))))));
1209
1210             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1211
1212             /* Evaluate switch function */
1213             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1214             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1215             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1216
1217             fscal            = felec;
1218
1219             fscal            = _mm_and_ps(fscal,cutoff_mask);
1220
1221             /* Calculate temporary vectorial force */
1222             tx               = _mm_mul_ps(fscal,dx10);
1223             ty               = _mm_mul_ps(fscal,dy10);
1224             tz               = _mm_mul_ps(fscal,dz10);
1225
1226             /* Update vectorial force */
1227             fix1             = _mm_add_ps(fix1,tx);
1228             fiy1             = _mm_add_ps(fiy1,ty);
1229             fiz1             = _mm_add_ps(fiz1,tz);
1230
1231             fjx0             = _mm_add_ps(fjx0,tx);
1232             fjy0             = _mm_add_ps(fjy0,ty);
1233             fjz0             = _mm_add_ps(fjz0,tz);
1234
1235             }
1236
1237             /**************************
1238              * CALCULATE INTERACTIONS *
1239              **************************/
1240
1241             if (gmx_mm_any_lt(rsq20,rcutoff2))
1242             {
1243
1244             r20              = _mm_mul_ps(rsq20,rinv20);
1245
1246             /* Compute parameters for interactions between i and j atoms */
1247             qq20             = _mm_mul_ps(iq2,jq0);
1248
1249             /* EWALD ELECTROSTATICS */
1250
1251             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1252             ewrt             = _mm_mul_ps(r20,ewtabscale);
1253             ewitab           = _mm_cvttps_epi32(ewrt);
1254             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1255             ewitab           = _mm_slli_epi32(ewitab,2);
1256             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1257             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1258             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1259             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1260             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1261             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1262             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1263             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1264             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1265
1266             d                = _mm_sub_ps(r20,rswitch);
1267             d                = _mm_max_ps(d,_mm_setzero_ps());
1268             d2               = _mm_mul_ps(d,d);
1269             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)))))));
1270
1271             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1272
1273             /* Evaluate switch function */
1274             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1275             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1276             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1277
1278             fscal            = felec;
1279
1280             fscal            = _mm_and_ps(fscal,cutoff_mask);
1281
1282             /* Calculate temporary vectorial force */
1283             tx               = _mm_mul_ps(fscal,dx20);
1284             ty               = _mm_mul_ps(fscal,dy20);
1285             tz               = _mm_mul_ps(fscal,dz20);
1286
1287             /* Update vectorial force */
1288             fix2             = _mm_add_ps(fix2,tx);
1289             fiy2             = _mm_add_ps(fiy2,ty);
1290             fiz2             = _mm_add_ps(fiz2,tz);
1291
1292             fjx0             = _mm_add_ps(fjx0,tx);
1293             fjy0             = _mm_add_ps(fjy0,ty);
1294             fjz0             = _mm_add_ps(fjz0,tz);
1295
1296             }
1297
1298             /**************************
1299              * CALCULATE INTERACTIONS *
1300              **************************/
1301
1302             if (gmx_mm_any_lt(rsq30,rcutoff2))
1303             {
1304
1305             r30              = _mm_mul_ps(rsq30,rinv30);
1306
1307             /* Compute parameters for interactions between i and j atoms */
1308             qq30             = _mm_mul_ps(iq3,jq0);
1309
1310             /* EWALD ELECTROSTATICS */
1311
1312             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1313             ewrt             = _mm_mul_ps(r30,ewtabscale);
1314             ewitab           = _mm_cvttps_epi32(ewrt);
1315             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1316             ewitab           = _mm_slli_epi32(ewitab,2);
1317             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1318             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1319             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1320             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1321             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1322             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1323             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1324             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1325             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1326
1327             d                = _mm_sub_ps(r30,rswitch);
1328             d                = _mm_max_ps(d,_mm_setzero_ps());
1329             d2               = _mm_mul_ps(d,d);
1330             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)))))));
1331
1332             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1333
1334             /* Evaluate switch function */
1335             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1336             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1337             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1338
1339             fscal            = felec;
1340
1341             fscal            = _mm_and_ps(fscal,cutoff_mask);
1342
1343             /* Calculate temporary vectorial force */
1344             tx               = _mm_mul_ps(fscal,dx30);
1345             ty               = _mm_mul_ps(fscal,dy30);
1346             tz               = _mm_mul_ps(fscal,dz30);
1347
1348             /* Update vectorial force */
1349             fix3             = _mm_add_ps(fix3,tx);
1350             fiy3             = _mm_add_ps(fiy3,ty);
1351             fiz3             = _mm_add_ps(fiz3,tz);
1352
1353             fjx0             = _mm_add_ps(fjx0,tx);
1354             fjy0             = _mm_add_ps(fjy0,ty);
1355             fjz0             = _mm_add_ps(fjz0,tz);
1356
1357             }
1358
1359             fjptrA             = f+j_coord_offsetA;
1360             fjptrB             = f+j_coord_offsetB;
1361             fjptrC             = f+j_coord_offsetC;
1362             fjptrD             = f+j_coord_offsetD;
1363
1364             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1365
1366             /* Inner loop uses 242 flops */
1367         }
1368
1369         if(jidx<j_index_end)
1370         {
1371
1372             /* Get j neighbor index, and coordinate index */
1373             jnrlistA         = jjnr[jidx];
1374             jnrlistB         = jjnr[jidx+1];
1375             jnrlistC         = jjnr[jidx+2];
1376             jnrlistD         = jjnr[jidx+3];
1377             /* Sign of each element will be negative for non-real atoms.
1378              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1379              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1380              */
1381             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1382             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1383             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1384             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1385             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1386             j_coord_offsetA  = DIM*jnrA;
1387             j_coord_offsetB  = DIM*jnrB;
1388             j_coord_offsetC  = DIM*jnrC;
1389             j_coord_offsetD  = DIM*jnrD;
1390
1391             /* load j atom coordinates */
1392             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1393                                               x+j_coord_offsetC,x+j_coord_offsetD,
1394                                               &jx0,&jy0,&jz0);
1395
1396             /* Calculate displacement vector */
1397             dx00             = _mm_sub_ps(ix0,jx0);
1398             dy00             = _mm_sub_ps(iy0,jy0);
1399             dz00             = _mm_sub_ps(iz0,jz0);
1400             dx10             = _mm_sub_ps(ix1,jx0);
1401             dy10             = _mm_sub_ps(iy1,jy0);
1402             dz10             = _mm_sub_ps(iz1,jz0);
1403             dx20             = _mm_sub_ps(ix2,jx0);
1404             dy20             = _mm_sub_ps(iy2,jy0);
1405             dz20             = _mm_sub_ps(iz2,jz0);
1406             dx30             = _mm_sub_ps(ix3,jx0);
1407             dy30             = _mm_sub_ps(iy3,jy0);
1408             dz30             = _mm_sub_ps(iz3,jz0);
1409
1410             /* Calculate squared distance and things based on it */
1411             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1412             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1413             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1414             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1415
1416             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1417             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1418             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1419             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1420
1421             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1422             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1423             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1424             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1425
1426             /* Load parameters for j particles */
1427             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1428                                                               charge+jnrC+0,charge+jnrD+0);
1429             vdwjidx0A        = 2*vdwtype[jnrA+0];
1430             vdwjidx0B        = 2*vdwtype[jnrB+0];
1431             vdwjidx0C        = 2*vdwtype[jnrC+0];
1432             vdwjidx0D        = 2*vdwtype[jnrD+0];
1433
1434             fjx0             = _mm_setzero_ps();
1435             fjy0             = _mm_setzero_ps();
1436             fjz0             = _mm_setzero_ps();
1437
1438             /**************************
1439              * CALCULATE INTERACTIONS *
1440              **************************/
1441
1442             if (gmx_mm_any_lt(rsq00,rcutoff2))
1443             {
1444
1445             r00              = _mm_mul_ps(rsq00,rinv00);
1446             r00              = _mm_andnot_ps(dummy_mask,r00);
1447
1448             /* Compute parameters for interactions between i and j atoms */
1449             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1450                                          vdwparam+vdwioffset0+vdwjidx0B,
1451                                          vdwparam+vdwioffset0+vdwjidx0C,
1452                                          vdwparam+vdwioffset0+vdwjidx0D,
1453                                          &c6_00,&c12_00);
1454
1455             /* LENNARD-JONES DISPERSION/REPULSION */
1456
1457             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1458             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1459             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1460             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1461             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1462
1463             d                = _mm_sub_ps(r00,rswitch);
1464             d                = _mm_max_ps(d,_mm_setzero_ps());
1465             d2               = _mm_mul_ps(d,d);
1466             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)))))));
1467
1468             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1469
1470             /* Evaluate switch function */
1471             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1472             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1473             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1474
1475             fscal            = fvdw;
1476
1477             fscal            = _mm_and_ps(fscal,cutoff_mask);
1478
1479             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1480
1481             /* Calculate temporary vectorial force */
1482             tx               = _mm_mul_ps(fscal,dx00);
1483             ty               = _mm_mul_ps(fscal,dy00);
1484             tz               = _mm_mul_ps(fscal,dz00);
1485
1486             /* Update vectorial force */
1487             fix0             = _mm_add_ps(fix0,tx);
1488             fiy0             = _mm_add_ps(fiy0,ty);
1489             fiz0             = _mm_add_ps(fiz0,tz);
1490
1491             fjx0             = _mm_add_ps(fjx0,tx);
1492             fjy0             = _mm_add_ps(fjy0,ty);
1493             fjz0             = _mm_add_ps(fjz0,tz);
1494
1495             }
1496
1497             /**************************
1498              * CALCULATE INTERACTIONS *
1499              **************************/
1500
1501             if (gmx_mm_any_lt(rsq10,rcutoff2))
1502             {
1503
1504             r10              = _mm_mul_ps(rsq10,rinv10);
1505             r10              = _mm_andnot_ps(dummy_mask,r10);
1506
1507             /* Compute parameters for interactions between i and j atoms */
1508             qq10             = _mm_mul_ps(iq1,jq0);
1509
1510             /* EWALD ELECTROSTATICS */
1511
1512             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1513             ewrt             = _mm_mul_ps(r10,ewtabscale);
1514             ewitab           = _mm_cvttps_epi32(ewrt);
1515             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1516             ewitab           = _mm_slli_epi32(ewitab,2);
1517             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1518             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1519             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1520             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1521             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1522             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1523             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1524             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1525             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1526
1527             d                = _mm_sub_ps(r10,rswitch);
1528             d                = _mm_max_ps(d,_mm_setzero_ps());
1529             d2               = _mm_mul_ps(d,d);
1530             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)))))));
1531
1532             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1533
1534             /* Evaluate switch function */
1535             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1536             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1537             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1538
1539             fscal            = felec;
1540
1541             fscal            = _mm_and_ps(fscal,cutoff_mask);
1542
1543             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1544
1545             /* Calculate temporary vectorial force */
1546             tx               = _mm_mul_ps(fscal,dx10);
1547             ty               = _mm_mul_ps(fscal,dy10);
1548             tz               = _mm_mul_ps(fscal,dz10);
1549
1550             /* Update vectorial force */
1551             fix1             = _mm_add_ps(fix1,tx);
1552             fiy1             = _mm_add_ps(fiy1,ty);
1553             fiz1             = _mm_add_ps(fiz1,tz);
1554
1555             fjx0             = _mm_add_ps(fjx0,tx);
1556             fjy0             = _mm_add_ps(fjy0,ty);
1557             fjz0             = _mm_add_ps(fjz0,tz);
1558
1559             }
1560
1561             /**************************
1562              * CALCULATE INTERACTIONS *
1563              **************************/
1564
1565             if (gmx_mm_any_lt(rsq20,rcutoff2))
1566             {
1567
1568             r20              = _mm_mul_ps(rsq20,rinv20);
1569             r20              = _mm_andnot_ps(dummy_mask,r20);
1570
1571             /* Compute parameters for interactions between i and j atoms */
1572             qq20             = _mm_mul_ps(iq2,jq0);
1573
1574             /* EWALD ELECTROSTATICS */
1575
1576             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1577             ewrt             = _mm_mul_ps(r20,ewtabscale);
1578             ewitab           = _mm_cvttps_epi32(ewrt);
1579             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1580             ewitab           = _mm_slli_epi32(ewitab,2);
1581             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1582             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1583             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1584             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1585             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1586             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1587             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1588             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1589             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1590
1591             d                = _mm_sub_ps(r20,rswitch);
1592             d                = _mm_max_ps(d,_mm_setzero_ps());
1593             d2               = _mm_mul_ps(d,d);
1594             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)))))));
1595
1596             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1597
1598             /* Evaluate switch function */
1599             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1600             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1601             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1602
1603             fscal            = felec;
1604
1605             fscal            = _mm_and_ps(fscal,cutoff_mask);
1606
1607             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1608
1609             /* Calculate temporary vectorial force */
1610             tx               = _mm_mul_ps(fscal,dx20);
1611             ty               = _mm_mul_ps(fscal,dy20);
1612             tz               = _mm_mul_ps(fscal,dz20);
1613
1614             /* Update vectorial force */
1615             fix2             = _mm_add_ps(fix2,tx);
1616             fiy2             = _mm_add_ps(fiy2,ty);
1617             fiz2             = _mm_add_ps(fiz2,tz);
1618
1619             fjx0             = _mm_add_ps(fjx0,tx);
1620             fjy0             = _mm_add_ps(fjy0,ty);
1621             fjz0             = _mm_add_ps(fjz0,tz);
1622
1623             }
1624
1625             /**************************
1626              * CALCULATE INTERACTIONS *
1627              **************************/
1628
1629             if (gmx_mm_any_lt(rsq30,rcutoff2))
1630             {
1631
1632             r30              = _mm_mul_ps(rsq30,rinv30);
1633             r30              = _mm_andnot_ps(dummy_mask,r30);
1634
1635             /* Compute parameters for interactions between i and j atoms */
1636             qq30             = _mm_mul_ps(iq3,jq0);
1637
1638             /* EWALD ELECTROSTATICS */
1639
1640             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1641             ewrt             = _mm_mul_ps(r30,ewtabscale);
1642             ewitab           = _mm_cvttps_epi32(ewrt);
1643             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1644             ewitab           = _mm_slli_epi32(ewitab,2);
1645             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1646             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1647             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1648             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1649             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1650             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1651             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1652             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1653             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1654
1655             d                = _mm_sub_ps(r30,rswitch);
1656             d                = _mm_max_ps(d,_mm_setzero_ps());
1657             d2               = _mm_mul_ps(d,d);
1658             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)))))));
1659
1660             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1661
1662             /* Evaluate switch function */
1663             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1664             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1665             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1666
1667             fscal            = felec;
1668
1669             fscal            = _mm_and_ps(fscal,cutoff_mask);
1670
1671             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1672
1673             /* Calculate temporary vectorial force */
1674             tx               = _mm_mul_ps(fscal,dx30);
1675             ty               = _mm_mul_ps(fscal,dy30);
1676             tz               = _mm_mul_ps(fscal,dz30);
1677
1678             /* Update vectorial force */
1679             fix3             = _mm_add_ps(fix3,tx);
1680             fiy3             = _mm_add_ps(fiy3,ty);
1681             fiz3             = _mm_add_ps(fiz3,tz);
1682
1683             fjx0             = _mm_add_ps(fjx0,tx);
1684             fjy0             = _mm_add_ps(fjy0,ty);
1685             fjz0             = _mm_add_ps(fjz0,tz);
1686
1687             }
1688
1689             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1690             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1691             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1692             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1693
1694             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1695
1696             /* Inner loop uses 246 flops */
1697         }
1698
1699         /* End of innermost loop */
1700
1701         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1702                                               f+i_coord_offset,fshift+i_shift_offset);
1703
1704         /* Increment number of inner iterations */
1705         inneriter                  += j_index_end - j_index_start;
1706
1707         /* Outer loop uses 24 flops */
1708     }
1709
1710     /* Increment number of outer iterations */
1711     outeriter        += nri;
1712
1713     /* Update outer/inner flops */
1714
1715     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*246);
1716 }