src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse2_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_sse2_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             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             if (gmx_mm_any_lt(rsq00,rcutoff2))
 258             {
 259
 260             r00              = _mm_mul_ps(rsq00,rinv00);
 261
 262             /* Compute parameters for interactions between i and j atoms */
 263             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 264                                          vdwparam+vdwioffset0+vdwjidx0B,
 265                                          vdwparam+vdwioffset0+vdwjidx0C,
 266                                          vdwparam+vdwioffset0+vdwjidx0D,
 267                                          &c6_00,&c12_00);
 268
 269             /* LENNARD-JONES DISPERSION/REPULSION */
 270
 271             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 272             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 273             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 274             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 275             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 276
 277             d                = _mm_sub_ps(r00,rswitch);
 278             d                = _mm_max_ps(d,_mm_setzero_ps());
 279             d2               = _mm_mul_ps(d,d);
 280             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)))))));
 281
 282             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 283
 284             /* Evaluate switch function */
 285             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 286             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 287             vvdw             = _mm_mul_ps(vvdw,sw);
 288             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 289
 290             /* Update potential sum for this i atom from the interaction with this j atom. */
 291             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 292             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 293
 294             fscal            = fvdw;
 295
 296             fscal            = _mm_and_ps(fscal,cutoff_mask);
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = _mm_mul_ps(fscal,dx00);
 300             ty               = _mm_mul_ps(fscal,dy00);
 301             tz               = _mm_mul_ps(fscal,dz00);
 302
 303             /* Update vectorial force */
 304             fix0             = _mm_add_ps(fix0,tx);
 305             fiy0             = _mm_add_ps(fiy0,ty);
 306             fiz0             = _mm_add_ps(fiz0,tz);
 307
 308             fjptrA             = f+j_coord_offsetA;
 309             fjptrB             = f+j_coord_offsetB;
 310             fjptrC             = f+j_coord_offsetC;
 311             fjptrD             = f+j_coord_offsetD;
 312             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 313
 314             }
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             if (gmx_mm_any_lt(rsq10,rcutoff2))
 321             {
 322
 323             r10              = _mm_mul_ps(rsq10,rinv10);
 324
 325             /* Compute parameters for interactions between i and j atoms */
 326             qq10             = _mm_mul_ps(iq1,jq0);
 327
 328             /* EWALD ELECTROSTATICS */
 329
 330             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 331             ewrt             = _mm_mul_ps(r10,ewtabscale);
 332             ewitab           = _mm_cvttps_epi32(ewrt);
 333             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 334             ewitab           = _mm_slli_epi32(ewitab,2);
 335             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 336             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 337             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 338             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 339             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 340             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 341             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 342             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 343             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 344
 345             d                = _mm_sub_ps(r10,rswitch);
 346             d                = _mm_max_ps(d,_mm_setzero_ps());
 347             d2               = _mm_mul_ps(d,d);
 348             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)))))));
 349
 350             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 351
 352             /* Evaluate switch function */
 353             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 354             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 355             velec            = _mm_mul_ps(velec,sw);
 356             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velec            = _mm_and_ps(velec,cutoff_mask);
 360             velecsum         = _mm_add_ps(velecsum,velec);
 361
 362             fscal            = felec;
 363
 364             fscal            = _mm_and_ps(fscal,cutoff_mask);
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = _mm_mul_ps(fscal,dx10);
 368             ty               = _mm_mul_ps(fscal,dy10);
 369             tz               = _mm_mul_ps(fscal,dz10);
 370
 371             /* Update vectorial force */
 372             fix1             = _mm_add_ps(fix1,tx);
 373             fiy1             = _mm_add_ps(fiy1,ty);
 374             fiz1             = _mm_add_ps(fiz1,tz);
 375
 376             fjptrA             = f+j_coord_offsetA;
 377             fjptrB             = f+j_coord_offsetB;
 378             fjptrC             = f+j_coord_offsetC;
 379             fjptrD             = f+j_coord_offsetD;
 380             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,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_cvtepi32_ps(ewitab));
 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             fjptrA             = f+j_coord_offsetA;
 445             fjptrB             = f+j_coord_offsetB;
 446             fjptrC             = f+j_coord_offsetC;
 447             fjptrD             = f+j_coord_offsetD;
 448             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 449
 450             }
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             if (gmx_mm_any_lt(rsq30,rcutoff2))
 457             {
 458
 459             r30              = _mm_mul_ps(rsq30,rinv30);
 460
 461             /* Compute parameters for interactions between i and j atoms */
 462             qq30             = _mm_mul_ps(iq3,jq0);
 463
 464             /* EWALD ELECTROSTATICS */
 465
 466             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 467             ewrt             = _mm_mul_ps(r30,ewtabscale);
 468             ewitab           = _mm_cvttps_epi32(ewrt);
 469             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 470             ewitab           = _mm_slli_epi32(ewitab,2);
 471             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 472             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 473             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 474             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 475             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 476             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 477             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 478             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 479             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 480
 481             d                = _mm_sub_ps(r30,rswitch);
 482             d                = _mm_max_ps(d,_mm_setzero_ps());
 483             d2               = _mm_mul_ps(d,d);
 484             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)))))));
 485
 486             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 487
 488             /* Evaluate switch function */
 489             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 490             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
 491             velec            = _mm_mul_ps(velec,sw);
 492             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 493
 494             /* Update potential sum for this i atom from the interaction with this j atom. */
 495             velec            = _mm_and_ps(velec,cutoff_mask);
 496             velecsum         = _mm_add_ps(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             fscal            = _mm_and_ps(fscal,cutoff_mask);
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_ps(fscal,dx30);
 504             ty               = _mm_mul_ps(fscal,dy30);
 505             tz               = _mm_mul_ps(fscal,dz30);
 506
 507             /* Update vectorial force */
 508             fix3             = _mm_add_ps(fix3,tx);
 509             fiy3             = _mm_add_ps(fiy3,ty);
 510             fiz3             = _mm_add_ps(fiz3,tz);
 511
 512             fjptrA             = f+j_coord_offsetA;
 513             fjptrB             = f+j_coord_offsetB;
 514             fjptrC             = f+j_coord_offsetC;
 515             fjptrD             = f+j_coord_offsetD;
 516             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 517
 518             }
 519
 520             /* Inner loop uses 254 flops */
 521         }
 522
 523         if(jidx<j_index_end)
 524         {
 525
 526             /* Get j neighbor index, and coordinate index */
 527             jnrlistA         = jjnr[jidx];
 528             jnrlistB         = jjnr[jidx+1];
 529             jnrlistC         = jjnr[jidx+2];
 530             jnrlistD         = jjnr[jidx+3];
 531             /* Sign of each element will be negative for non-real atoms.
 532              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 533              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 534              */
 535             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 536             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 537             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 538             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 539             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 540             j_coord_offsetA  = DIM*jnrA;
 541             j_coord_offsetB  = DIM*jnrB;
 542             j_coord_offsetC  = DIM*jnrC;
 543             j_coord_offsetD  = DIM*jnrD;
 544
 545             /* load j atom coordinates */
 546             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 547                                               x+j_coord_offsetC,x+j_coord_offsetD,
 548                                               &jx0,&jy0,&jz0);
 549
 550             /* Calculate displacement vector */
 551             dx00             = _mm_sub_ps(ix0,jx0);
 552             dy00             = _mm_sub_ps(iy0,jy0);
 553             dz00             = _mm_sub_ps(iz0,jz0);
 554             dx10             = _mm_sub_ps(ix1,jx0);
 555             dy10             = _mm_sub_ps(iy1,jy0);
 556             dz10             = _mm_sub_ps(iz1,jz0);
 557             dx20             = _mm_sub_ps(ix2,jx0);
 558             dy20             = _mm_sub_ps(iy2,jy0);
 559             dz20             = _mm_sub_ps(iz2,jz0);
 560             dx30             = _mm_sub_ps(ix3,jx0);
 561             dy30             = _mm_sub_ps(iy3,jy0);
 562             dz30             = _mm_sub_ps(iz3,jz0);
 563
 564             /* Calculate squared distance and things based on it */
 565             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 566             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 567             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 568             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 569
 570             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 571             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 572             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 573             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 574
 575             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 576             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 577             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 578             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 579
 580             /* Load parameters for j particles */
 581             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 582                                                               charge+jnrC+0,charge+jnrD+0);
 583             vdwjidx0A        = 2*vdwtype[jnrA+0];
 584             vdwjidx0B        = 2*vdwtype[jnrB+0];
 585             vdwjidx0C        = 2*vdwtype[jnrC+0];
 586             vdwjidx0D        = 2*vdwtype[jnrD+0];
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             if (gmx_mm_any_lt(rsq00,rcutoff2))
 593             {
 594
 595             r00              = _mm_mul_ps(rsq00,rinv00);
 596             r00              = _mm_andnot_ps(dummy_mask,r00);
 597
 598             /* Compute parameters for interactions between i and j atoms */
 599             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 600                                          vdwparam+vdwioffset0+vdwjidx0B,
 601                                          vdwparam+vdwioffset0+vdwjidx0C,
 602                                          vdwparam+vdwioffset0+vdwjidx0D,
 603                                          &c6_00,&c12_00);
 604
 605             /* LENNARD-JONES DISPERSION/REPULSION */
 606
 607             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 608             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 609             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 610             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 611             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 612
 613             d                = _mm_sub_ps(r00,rswitch);
 614             d                = _mm_max_ps(d,_mm_setzero_ps());
 615             d2               = _mm_mul_ps(d,d);
 616             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)))))));
 617
 618             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 619
 620             /* Evaluate switch function */
 621             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 622             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 623             vvdw             = _mm_mul_ps(vvdw,sw);
 624             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 625
 626             /* Update potential sum for this i atom from the interaction with this j atom. */
 627             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 628             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 629             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 630
 631             fscal            = fvdw;
 632
 633             fscal            = _mm_and_ps(fscal,cutoff_mask);
 634
 635             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = _mm_mul_ps(fscal,dx00);
 639             ty               = _mm_mul_ps(fscal,dy00);
 640             tz               = _mm_mul_ps(fscal,dz00);
 641
 642             /* Update vectorial force */
 643             fix0             = _mm_add_ps(fix0,tx);
 644             fiy0             = _mm_add_ps(fiy0,ty);
 645             fiz0             = _mm_add_ps(fiz0,tz);
 646
 647             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 648             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 649             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 650             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 651             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 652
 653             }
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             if (gmx_mm_any_lt(rsq10,rcutoff2))
 660             {
 661
 662             r10              = _mm_mul_ps(rsq10,rinv10);
 663             r10              = _mm_andnot_ps(dummy_mask,r10);
 664
 665             /* Compute parameters for interactions between i and j atoms */
 666             qq10             = _mm_mul_ps(iq1,jq0);
 667
 668             /* EWALD ELECTROSTATICS */
 669
 670             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 671             ewrt             = _mm_mul_ps(r10,ewtabscale);
 672             ewitab           = _mm_cvttps_epi32(ewrt);
 673             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 674             ewitab           = _mm_slli_epi32(ewitab,2);
 675             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 676             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 677             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 678             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 679             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 680             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 681             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 682             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 683             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 684
 685             d                = _mm_sub_ps(r10,rswitch);
 686             d                = _mm_max_ps(d,_mm_setzero_ps());
 687             d2               = _mm_mul_ps(d,d);
 688             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)))))));
 689
 690             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 691
 692             /* Evaluate switch function */
 693             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 694             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 695             velec            = _mm_mul_ps(velec,sw);
 696             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 697
 698             /* Update potential sum for this i atom from the interaction with this j atom. */
 699             velec            = _mm_and_ps(velec,cutoff_mask);
 700             velec            = _mm_andnot_ps(dummy_mask,velec);
 701             velecsum         = _mm_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_and_ps(fscal,cutoff_mask);
 706
 707             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 708
 709             /* Calculate temporary vectorial force */
 710             tx               = _mm_mul_ps(fscal,dx10);
 711             ty               = _mm_mul_ps(fscal,dy10);
 712             tz               = _mm_mul_ps(fscal,dz10);
 713
 714             /* Update vectorial force */
 715             fix1             = _mm_add_ps(fix1,tx);
 716             fiy1             = _mm_add_ps(fiy1,ty);
 717             fiz1             = _mm_add_ps(fiz1,tz);
 718
 719             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 720             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 721             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 722             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 723             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 724
 725             }
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             if (gmx_mm_any_lt(rsq20,rcutoff2))
 732             {
 733
 734             r20              = _mm_mul_ps(rsq20,rinv20);
 735             r20              = _mm_andnot_ps(dummy_mask,r20);
 736
 737             /* Compute parameters for interactions between i and j atoms */
 738             qq20             = _mm_mul_ps(iq2,jq0);
 739
 740             /* EWALD ELECTROSTATICS */
 741
 742             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 743             ewrt             = _mm_mul_ps(r20,ewtabscale);
 744             ewitab           = _mm_cvttps_epi32(ewrt);
 745             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 746             ewitab           = _mm_slli_epi32(ewitab,2);
 747             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 748             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 749             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 750             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 751             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 752             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 753             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 754             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 755             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 756
 757             d                = _mm_sub_ps(r20,rswitch);
 758             d                = _mm_max_ps(d,_mm_setzero_ps());
 759             d2               = _mm_mul_ps(d,d);
 760             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)))))));
 761
 762             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 763
 764             /* Evaluate switch function */
 765             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 766             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 767             velec            = _mm_mul_ps(velec,sw);
 768             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _mm_and_ps(velec,cutoff_mask);
 772             velec            = _mm_andnot_ps(dummy_mask,velec);
 773             velecsum         = _mm_add_ps(velecsum,velec);
 774
 775             fscal            = felec;
 776
 777             fscal            = _mm_and_ps(fscal,cutoff_mask);
 778
 779             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 780
 781             /* Calculate temporary vectorial force */
 782             tx               = _mm_mul_ps(fscal,dx20);
 783             ty               = _mm_mul_ps(fscal,dy20);
 784             tz               = _mm_mul_ps(fscal,dz20);
 785
 786             /* Update vectorial force */
 787             fix2             = _mm_add_ps(fix2,tx);
 788             fiy2             = _mm_add_ps(fiy2,ty);
 789             fiz2             = _mm_add_ps(fiz2,tz);
 790
 791             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 792             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 793             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 794             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 795             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 796
 797             }
 798
 799             /**************************
 800              * CALCULATE INTERACTIONS *
 801              **************************/
 802
 803             if (gmx_mm_any_lt(rsq30,rcutoff2))
 804             {
 805
 806             r30              = _mm_mul_ps(rsq30,rinv30);
 807             r30              = _mm_andnot_ps(dummy_mask,r30);
 808
 809             /* Compute parameters for interactions between i and j atoms */
 810             qq30             = _mm_mul_ps(iq3,jq0);
 811
 812             /* EWALD ELECTROSTATICS */
 813
 814             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 815             ewrt             = _mm_mul_ps(r30,ewtabscale);
 816             ewitab           = _mm_cvttps_epi32(ewrt);
 817             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 818             ewitab           = _mm_slli_epi32(ewitab,2);
 819             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 820             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 821             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 822             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 823             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 824             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 825             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 826             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 827             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 828
 829             d                = _mm_sub_ps(r30,rswitch);
 830             d                = _mm_max_ps(d,_mm_setzero_ps());
 831             d2               = _mm_mul_ps(d,d);
 832             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)))))));
 833
 834             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 835
 836             /* Evaluate switch function */
 837             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 838             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
 839             velec            = _mm_mul_ps(velec,sw);
 840             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 841
 842             /* Update potential sum for this i atom from the interaction with this j atom. */
 843             velec            = _mm_and_ps(velec,cutoff_mask);
 844             velec            = _mm_andnot_ps(dummy_mask,velec);
 845             velecsum         = _mm_add_ps(velecsum,velec);
 846
 847             fscal            = felec;
 848
 849             fscal            = _mm_and_ps(fscal,cutoff_mask);
 850
 851             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = _mm_mul_ps(fscal,dx30);
 855             ty               = _mm_mul_ps(fscal,dy30);
 856             tz               = _mm_mul_ps(fscal,dz30);
 857
 858             /* Update vectorial force */
 859             fix3             = _mm_add_ps(fix3,tx);
 860             fiy3             = _mm_add_ps(fiy3,ty);
 861             fiz3             = _mm_add_ps(fiz3,tz);
 862
 863             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 864             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 865             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 866             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 867             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 868
 869             }
 870
 871             /* Inner loop uses 258 flops */
 872         }
 873
 874         /* End of innermost loop */
 875
 876         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 877                                               f+i_coord_offset,fshift+i_shift_offset);
 878
 879         ggid                        = gid[iidx];
 880         /* Update potential energies */
 881         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 882         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 883
 884         /* Increment number of inner iterations */
 885         inneriter                  += j_index_end - j_index_start;
 886
 887         /* Outer loop uses 26 flops */
 888     }
 889
 890     /* Increment number of outer iterations */
 891     outeriter        += nri;
 892
 893     /* Update outer/inner flops */
 894
 895     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*258);
 896 }
 897 /*
 898  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_single
 899  * Electrostatics interaction: Ewald
 900  * VdW interaction:            LennardJones
 901  * Geometry:                   Water4-Particle
 902  * Calculate force/pot:        Force
 903  */
 904 void
 905 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_single
 906                     (t_nblist * gmx_restrict                nlist,
 907                      rvec * gmx_restrict                    xx,
 908                      rvec * gmx_restrict                    ff,
 909                      t_forcerec * gmx_restrict              fr,
 910                      t_mdatoms * gmx_restrict               mdatoms,
 911                      nb_kernel_data_t * gmx_restrict        kernel_data,
 912                      t_nrnb * gmx_restrict                  nrnb)
 913 {
 914     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 915      * just 0 for non-waters.
 916      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 917      * jnr indices corresponding to data put in the four positions in the SIMD register.
 918      */
 919     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 920     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 921     int              jnrA,jnrB,jnrC,jnrD;
 922     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 923     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 924     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 925     real             rcutoff_scalar;
 926     real             *shiftvec,*fshift,*x,*f;
 927     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 928     real             scratch[4*DIM];
 929     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 930     int              vdwioffset0;
 931     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 932     int              vdwioffset1;
 933     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 934     int              vdwioffset2;
 935     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 936     int              vdwioffset3;
 937     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 938     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 939     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 940     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 941     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 942     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 943     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 944     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 945     real             *charge;
 946     int              nvdwtype;
 947     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 948     int              *vdwtype;
 949     real             *vdwparam;
 950     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 951     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 952     __m128i          ewitab;
 953     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 954     real             *ewtab;
 955     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 956     real             rswitch_scalar,d_scalar;
 957     __m128           dummy_mask,cutoff_mask;
 958     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 959     __m128           one     = _mm_set1_ps(1.0);
 960     __m128           two     = _mm_set1_ps(2.0);
 961     x                = xx[0];
 962     f                = ff[0];
 963
 964     nri              = nlist->nri;
 965     iinr             = nlist->iinr;
 966     jindex           = nlist->jindex;
 967     jjnr             = nlist->jjnr;
 968     shiftidx         = nlist->shift;
 969     gid              = nlist->gid;
 970     shiftvec         = fr->shift_vec[0];
 971     fshift           = fr->fshift[0];
 972     facel            = _mm_set1_ps(fr->epsfac);
 973     charge           = mdatoms->chargeA;
 974     nvdwtype         = fr->ntype;
 975     vdwparam         = fr->nbfp;
 976     vdwtype          = mdatoms->typeA;
 977
 978     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 979     ewtab            = fr->ic->tabq_coul_FDV0;
 980     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 981     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 982
 983     /* Setup water-specific parameters */
 984     inr              = nlist->iinr[0];
 985     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 986     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 987     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 988     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 989
 990     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 991     rcutoff_scalar   = fr->rcoulomb;
 992     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 993     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 994
 995     rswitch_scalar   = fr->rcoulomb_switch;
 996     rswitch          = _mm_set1_ps(rswitch_scalar);
 997     /* Setup switch parameters */
 998     d_scalar         = rcutoff_scalar-rswitch_scalar;
 999     d                = _mm_set1_ps(d_scalar);
1000     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1001     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1002     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1003     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1004     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1005     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1006
1007     /* Avoid stupid compiler warnings */
1008     jnrA = jnrB = jnrC = jnrD = 0;
1009     j_coord_offsetA = 0;
1010     j_coord_offsetB = 0;
1011     j_coord_offsetC = 0;
1012     j_coord_offsetD = 0;
1013
1014     outeriter        = 0;
1015     inneriter        = 0;
1016
1017     for(iidx=0;iidx<4*DIM;iidx++)
1018     {
1019         scratch[iidx] = 0.0;
1020     }
1021
1022     /* Start outer loop over neighborlists */
1023     for(iidx=0; iidx<nri; iidx++)
1024     {
1025         /* Load shift vector for this list */
1026         i_shift_offset   = DIM*shiftidx[iidx];
1027
1028         /* Load limits for loop over neighbors */
1029         j_index_start    = jindex[iidx];
1030         j_index_end      = jindex[iidx+1];
1031
1032         /* Get outer coordinate index */
1033         inr              = iinr[iidx];
1034         i_coord_offset   = DIM*inr;
1035
1036         /* Load i particle coords and add shift vector */
1037         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1038                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1039
1040         fix0             = _mm_setzero_ps();
1041         fiy0             = _mm_setzero_ps();
1042         fiz0             = _mm_setzero_ps();
1043         fix1             = _mm_setzero_ps();
1044         fiy1             = _mm_setzero_ps();
1045         fiz1             = _mm_setzero_ps();
1046         fix2             = _mm_setzero_ps();
1047         fiy2             = _mm_setzero_ps();
1048         fiz2             = _mm_setzero_ps();
1049         fix3             = _mm_setzero_ps();
1050         fiy3             = _mm_setzero_ps();
1051         fiz3             = _mm_setzero_ps();
1052
1053         /* Start inner kernel loop */
1054         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1055         {
1056
1057             /* Get j neighbor index, and coordinate index */
1058             jnrA             = jjnr[jidx];
1059             jnrB             = jjnr[jidx+1];
1060             jnrC             = jjnr[jidx+2];
1061             jnrD             = jjnr[jidx+3];
1062             j_coord_offsetA  = DIM*jnrA;
1063             j_coord_offsetB  = DIM*jnrB;
1064             j_coord_offsetC  = DIM*jnrC;
1065             j_coord_offsetD  = DIM*jnrD;
1066
1067             /* load j atom coordinates */
1068             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1069                                               x+j_coord_offsetC,x+j_coord_offsetD,
1070                                               &jx0,&jy0,&jz0);
1071
1072             /* Calculate displacement vector */
1073             dx00             = _mm_sub_ps(ix0,jx0);
1074             dy00             = _mm_sub_ps(iy0,jy0);
1075             dz00             = _mm_sub_ps(iz0,jz0);
1076             dx10             = _mm_sub_ps(ix1,jx0);
1077             dy10             = _mm_sub_ps(iy1,jy0);
1078             dz10             = _mm_sub_ps(iz1,jz0);
1079             dx20             = _mm_sub_ps(ix2,jx0);
1080             dy20             = _mm_sub_ps(iy2,jy0);
1081             dz20             = _mm_sub_ps(iz2,jz0);
1082             dx30             = _mm_sub_ps(ix3,jx0);
1083             dy30             = _mm_sub_ps(iy3,jy0);
1084             dz30             = _mm_sub_ps(iz3,jz0);
1085
1086             /* Calculate squared distance and things based on it */
1087             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1088             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1089             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1090             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1091
1092             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1093             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1094             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1095             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1096
1097             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1098             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1099             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1100             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1101
1102             /* Load parameters for j particles */
1103             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1104                                                               charge+jnrC+0,charge+jnrD+0);
1105             vdwjidx0A        = 2*vdwtype[jnrA+0];
1106             vdwjidx0B        = 2*vdwtype[jnrB+0];
1107             vdwjidx0C        = 2*vdwtype[jnrC+0];
1108             vdwjidx0D        = 2*vdwtype[jnrD+0];
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             if (gmx_mm_any_lt(rsq00,rcutoff2))
1115             {
1116
1117             r00              = _mm_mul_ps(rsq00,rinv00);
1118
1119             /* Compute parameters for interactions between i and j atoms */
1120             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1121                                          vdwparam+vdwioffset0+vdwjidx0B,
1122                                          vdwparam+vdwioffset0+vdwjidx0C,
1123                                          vdwparam+vdwioffset0+vdwjidx0D,
1124                                          &c6_00,&c12_00);
1125
1126             /* LENNARD-JONES DISPERSION/REPULSION */
1127
1128             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1129             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1130             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1131             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1132             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1133
1134             d                = _mm_sub_ps(r00,rswitch);
1135             d                = _mm_max_ps(d,_mm_setzero_ps());
1136             d2               = _mm_mul_ps(d,d);
1137             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)))))));
1138
1139             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1140
1141             /* Evaluate switch function */
1142             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1143             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1144             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1145
1146             fscal            = fvdw;
1147
1148             fscal            = _mm_and_ps(fscal,cutoff_mask);
1149
1150             /* Calculate temporary vectorial force */
1151             tx               = _mm_mul_ps(fscal,dx00);
1152             ty               = _mm_mul_ps(fscal,dy00);
1153             tz               = _mm_mul_ps(fscal,dz00);
1154
1155             /* Update vectorial force */
1156             fix0             = _mm_add_ps(fix0,tx);
1157             fiy0             = _mm_add_ps(fiy0,ty);
1158             fiz0             = _mm_add_ps(fiz0,tz);
1159
1160             fjptrA             = f+j_coord_offsetA;
1161             fjptrB             = f+j_coord_offsetB;
1162             fjptrC             = f+j_coord_offsetC;
1163             fjptrD             = f+j_coord_offsetD;
1164             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1165
1166             }
1167
1168             /**************************
1169              * CALCULATE INTERACTIONS *
1170              **************************/
1171
1172             if (gmx_mm_any_lt(rsq10,rcutoff2))
1173             {
1174
1175             r10              = _mm_mul_ps(rsq10,rinv10);
1176
1177             /* Compute parameters for interactions between i and j atoms */
1178             qq10             = _mm_mul_ps(iq1,jq0);
1179
1180             /* EWALD ELECTROSTATICS */
1181
1182             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1183             ewrt             = _mm_mul_ps(r10,ewtabscale);
1184             ewitab           = _mm_cvttps_epi32(ewrt);
1185             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1186             ewitab           = _mm_slli_epi32(ewitab,2);
1187             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1188             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1189             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1190             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1191             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1192             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1193             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1194             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1195             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1196
1197             d                = _mm_sub_ps(r10,rswitch);
1198             d                = _mm_max_ps(d,_mm_setzero_ps());
1199             d2               = _mm_mul_ps(d,d);
1200             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)))))));
1201
1202             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1203
1204             /* Evaluate switch function */
1205             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1206             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1207             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1208
1209             fscal            = felec;
1210
1211             fscal            = _mm_and_ps(fscal,cutoff_mask);
1212
1213             /* Calculate temporary vectorial force */
1214             tx               = _mm_mul_ps(fscal,dx10);
1215             ty               = _mm_mul_ps(fscal,dy10);
1216             tz               = _mm_mul_ps(fscal,dz10);
1217
1218             /* Update vectorial force */
1219             fix1             = _mm_add_ps(fix1,tx);
1220             fiy1             = _mm_add_ps(fiy1,ty);
1221             fiz1             = _mm_add_ps(fiz1,tz);
1222
1223             fjptrA             = f+j_coord_offsetA;
1224             fjptrB             = f+j_coord_offsetB;
1225             fjptrC             = f+j_coord_offsetC;
1226             fjptrD             = f+j_coord_offsetD;
1227             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1228
1229             }
1230
1231             /**************************
1232              * CALCULATE INTERACTIONS *
1233              **************************/
1234
1235             if (gmx_mm_any_lt(rsq20,rcutoff2))
1236             {
1237
1238             r20              = _mm_mul_ps(rsq20,rinv20);
1239
1240             /* Compute parameters for interactions between i and j atoms */
1241             qq20             = _mm_mul_ps(iq2,jq0);
1242
1243             /* EWALD ELECTROSTATICS */
1244
1245             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1246             ewrt             = _mm_mul_ps(r20,ewtabscale);
1247             ewitab           = _mm_cvttps_epi32(ewrt);
1248             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1249             ewitab           = _mm_slli_epi32(ewitab,2);
1250             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1251             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1252             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1253             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1254             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1255             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1256             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1257             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1258             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1259
1260             d                = _mm_sub_ps(r20,rswitch);
1261             d                = _mm_max_ps(d,_mm_setzero_ps());
1262             d2               = _mm_mul_ps(d,d);
1263             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)))))));
1264
1265             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1266
1267             /* Evaluate switch function */
1268             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1269             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1270             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1271
1272             fscal            = felec;
1273
1274             fscal            = _mm_and_ps(fscal,cutoff_mask);
1275
1276             /* Calculate temporary vectorial force */
1277             tx               = _mm_mul_ps(fscal,dx20);
1278             ty               = _mm_mul_ps(fscal,dy20);
1279             tz               = _mm_mul_ps(fscal,dz20);
1280
1281             /* Update vectorial force */
1282             fix2             = _mm_add_ps(fix2,tx);
1283             fiy2             = _mm_add_ps(fiy2,ty);
1284             fiz2             = _mm_add_ps(fiz2,tz);
1285
1286             fjptrA             = f+j_coord_offsetA;
1287             fjptrB             = f+j_coord_offsetB;
1288             fjptrC             = f+j_coord_offsetC;
1289             fjptrD             = f+j_coord_offsetD;
1290             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1291
1292             }
1293
1294             /**************************
1295              * CALCULATE INTERACTIONS *
1296              **************************/
1297
1298             if (gmx_mm_any_lt(rsq30,rcutoff2))
1299             {
1300
1301             r30              = _mm_mul_ps(rsq30,rinv30);
1302
1303             /* Compute parameters for interactions between i and j atoms */
1304             qq30             = _mm_mul_ps(iq3,jq0);
1305
1306             /* EWALD ELECTROSTATICS */
1307
1308             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1309             ewrt             = _mm_mul_ps(r30,ewtabscale);
1310             ewitab           = _mm_cvttps_epi32(ewrt);
1311             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1312             ewitab           = _mm_slli_epi32(ewitab,2);
1313             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1314             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1315             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1316             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1317             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1318             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1319             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1320             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1321             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1322
1323             d                = _mm_sub_ps(r30,rswitch);
1324             d                = _mm_max_ps(d,_mm_setzero_ps());
1325             d2               = _mm_mul_ps(d,d);
1326             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)))))));
1327
1328             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1329
1330             /* Evaluate switch function */
1331             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1332             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1333             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1334
1335             fscal            = felec;
1336
1337             fscal            = _mm_and_ps(fscal,cutoff_mask);
1338
1339             /* Calculate temporary vectorial force */
1340             tx               = _mm_mul_ps(fscal,dx30);
1341             ty               = _mm_mul_ps(fscal,dy30);
1342             tz               = _mm_mul_ps(fscal,dz30);
1343
1344             /* Update vectorial force */
1345             fix3             = _mm_add_ps(fix3,tx);
1346             fiy3             = _mm_add_ps(fiy3,ty);
1347             fiz3             = _mm_add_ps(fiz3,tz);
1348
1349             fjptrA             = f+j_coord_offsetA;
1350             fjptrB             = f+j_coord_offsetB;
1351             fjptrC             = f+j_coord_offsetC;
1352             fjptrD             = f+j_coord_offsetD;
1353             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1354
1355             }
1356
1357             /* Inner loop uses 242 flops */
1358         }
1359
1360         if(jidx<j_index_end)
1361         {
1362
1363             /* Get j neighbor index, and coordinate index */
1364             jnrlistA         = jjnr[jidx];
1365             jnrlistB         = jjnr[jidx+1];
1366             jnrlistC         = jjnr[jidx+2];
1367             jnrlistD         = jjnr[jidx+3];
1368             /* Sign of each element will be negative for non-real atoms.
1369              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1370              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1371              */
1372             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1373             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1374             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1375             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1376             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1377             j_coord_offsetA  = DIM*jnrA;
1378             j_coord_offsetB  = DIM*jnrB;
1379             j_coord_offsetC  = DIM*jnrC;
1380             j_coord_offsetD  = DIM*jnrD;
1381
1382             /* load j atom coordinates */
1383             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1384                                               x+j_coord_offsetC,x+j_coord_offsetD,
1385                                               &jx0,&jy0,&jz0);
1386
1387             /* Calculate displacement vector */
1388             dx00             = _mm_sub_ps(ix0,jx0);
1389             dy00             = _mm_sub_ps(iy0,jy0);
1390             dz00             = _mm_sub_ps(iz0,jz0);
1391             dx10             = _mm_sub_ps(ix1,jx0);
1392             dy10             = _mm_sub_ps(iy1,jy0);
1393             dz10             = _mm_sub_ps(iz1,jz0);
1394             dx20             = _mm_sub_ps(ix2,jx0);
1395             dy20             = _mm_sub_ps(iy2,jy0);
1396             dz20             = _mm_sub_ps(iz2,jz0);
1397             dx30             = _mm_sub_ps(ix3,jx0);
1398             dy30             = _mm_sub_ps(iy3,jy0);
1399             dz30             = _mm_sub_ps(iz3,jz0);
1400
1401             /* Calculate squared distance and things based on it */
1402             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1403             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1404             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1405             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1406
1407             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1408             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1409             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1410             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1411
1412             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1413             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1414             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1415             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1416
1417             /* Load parameters for j particles */
1418             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1419                                                               charge+jnrC+0,charge+jnrD+0);
1420             vdwjidx0A        = 2*vdwtype[jnrA+0];
1421             vdwjidx0B        = 2*vdwtype[jnrB+0];
1422             vdwjidx0C        = 2*vdwtype[jnrC+0];
1423             vdwjidx0D        = 2*vdwtype[jnrD+0];
1424
1425             /**************************
1426              * CALCULATE INTERACTIONS *
1427              **************************/
1428
1429             if (gmx_mm_any_lt(rsq00,rcutoff2))
1430             {
1431
1432             r00              = _mm_mul_ps(rsq00,rinv00);
1433             r00              = _mm_andnot_ps(dummy_mask,r00);
1434
1435             /* Compute parameters for interactions between i and j atoms */
1436             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1437                                          vdwparam+vdwioffset0+vdwjidx0B,
1438                                          vdwparam+vdwioffset0+vdwjidx0C,
1439                                          vdwparam+vdwioffset0+vdwjidx0D,
1440                                          &c6_00,&c12_00);
1441
1442             /* LENNARD-JONES DISPERSION/REPULSION */
1443
1444             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1445             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1446             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1447             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1448             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1449
1450             d                = _mm_sub_ps(r00,rswitch);
1451             d                = _mm_max_ps(d,_mm_setzero_ps());
1452             d2               = _mm_mul_ps(d,d);
1453             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)))))));
1454
1455             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1456
1457             /* Evaluate switch function */
1458             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1459             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1460             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1461
1462             fscal            = fvdw;
1463
1464             fscal            = _mm_and_ps(fscal,cutoff_mask);
1465
1466             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1467
1468             /* Calculate temporary vectorial force */
1469             tx               = _mm_mul_ps(fscal,dx00);
1470             ty               = _mm_mul_ps(fscal,dy00);
1471             tz               = _mm_mul_ps(fscal,dz00);
1472
1473             /* Update vectorial force */
1474             fix0             = _mm_add_ps(fix0,tx);
1475             fiy0             = _mm_add_ps(fiy0,ty);
1476             fiz0             = _mm_add_ps(fiz0,tz);
1477
1478             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1479             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1480             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1481             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1482             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1483
1484             }
1485
1486             /**************************
1487              * CALCULATE INTERACTIONS *
1488              **************************/
1489
1490             if (gmx_mm_any_lt(rsq10,rcutoff2))
1491             {
1492
1493             r10              = _mm_mul_ps(rsq10,rinv10);
1494             r10              = _mm_andnot_ps(dummy_mask,r10);
1495
1496             /* Compute parameters for interactions between i and j atoms */
1497             qq10             = _mm_mul_ps(iq1,jq0);
1498
1499             /* EWALD ELECTROSTATICS */
1500
1501             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1502             ewrt             = _mm_mul_ps(r10,ewtabscale);
1503             ewitab           = _mm_cvttps_epi32(ewrt);
1504             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1505             ewitab           = _mm_slli_epi32(ewitab,2);
1506             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1507             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1508             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1509             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1510             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1511             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1512             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1513             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1514             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1515
1516             d                = _mm_sub_ps(r10,rswitch);
1517             d                = _mm_max_ps(d,_mm_setzero_ps());
1518             d2               = _mm_mul_ps(d,d);
1519             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)))))));
1520
1521             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1522
1523             /* Evaluate switch function */
1524             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1525             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1526             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1527
1528             fscal            = felec;
1529
1530             fscal            = _mm_and_ps(fscal,cutoff_mask);
1531
1532             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1533
1534             /* Calculate temporary vectorial force */
1535             tx               = _mm_mul_ps(fscal,dx10);
1536             ty               = _mm_mul_ps(fscal,dy10);
1537             tz               = _mm_mul_ps(fscal,dz10);
1538
1539             /* Update vectorial force */
1540             fix1             = _mm_add_ps(fix1,tx);
1541             fiy1             = _mm_add_ps(fiy1,ty);
1542             fiz1             = _mm_add_ps(fiz1,tz);
1543
1544             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1545             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1546             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1547             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1548             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1549
1550             }
1551
1552             /**************************
1553              * CALCULATE INTERACTIONS *
1554              **************************/
1555
1556             if (gmx_mm_any_lt(rsq20,rcutoff2))
1557             {
1558
1559             r20              = _mm_mul_ps(rsq20,rinv20);
1560             r20              = _mm_andnot_ps(dummy_mask,r20);
1561
1562             /* Compute parameters for interactions between i and j atoms */
1563             qq20             = _mm_mul_ps(iq2,jq0);
1564
1565             /* EWALD ELECTROSTATICS */
1566
1567             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1568             ewrt             = _mm_mul_ps(r20,ewtabscale);
1569             ewitab           = _mm_cvttps_epi32(ewrt);
1570             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1571             ewitab           = _mm_slli_epi32(ewitab,2);
1572             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1573             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1574             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1575             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1576             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1577             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1578             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1579             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1580             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1581
1582             d                = _mm_sub_ps(r20,rswitch);
1583             d                = _mm_max_ps(d,_mm_setzero_ps());
1584             d2               = _mm_mul_ps(d,d);
1585             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)))))));
1586
1587             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1588
1589             /* Evaluate switch function */
1590             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1591             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1592             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1593
1594             fscal            = felec;
1595
1596             fscal            = _mm_and_ps(fscal,cutoff_mask);
1597
1598             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_ps(fscal,dx20);
1602             ty               = _mm_mul_ps(fscal,dy20);
1603             tz               = _mm_mul_ps(fscal,dz20);
1604
1605             /* Update vectorial force */
1606             fix2             = _mm_add_ps(fix2,tx);
1607             fiy2             = _mm_add_ps(fiy2,ty);
1608             fiz2             = _mm_add_ps(fiz2,tz);
1609
1610             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1611             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1612             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1613             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1614             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1615
1616             }
1617
1618             /**************************
1619              * CALCULATE INTERACTIONS *
1620              **************************/
1621
1622             if (gmx_mm_any_lt(rsq30,rcutoff2))
1623             {
1624
1625             r30              = _mm_mul_ps(rsq30,rinv30);
1626             r30              = _mm_andnot_ps(dummy_mask,r30);
1627
1628             /* Compute parameters for interactions between i and j atoms */
1629             qq30             = _mm_mul_ps(iq3,jq0);
1630
1631             /* EWALD ELECTROSTATICS */
1632
1633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1634             ewrt             = _mm_mul_ps(r30,ewtabscale);
1635             ewitab           = _mm_cvttps_epi32(ewrt);
1636             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1637             ewitab           = _mm_slli_epi32(ewitab,2);
1638             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1639             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1640             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1641             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1642             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1643             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1644             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1645             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1646             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1647
1648             d                = _mm_sub_ps(r30,rswitch);
1649             d                = _mm_max_ps(d,_mm_setzero_ps());
1650             d2               = _mm_mul_ps(d,d);
1651             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)))))));
1652
1653             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1654
1655             /* Evaluate switch function */
1656             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1657             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1658             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1659
1660             fscal            = felec;
1661
1662             fscal            = _mm_and_ps(fscal,cutoff_mask);
1663
1664             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1665
1666             /* Calculate temporary vectorial force */
1667             tx               = _mm_mul_ps(fscal,dx30);
1668             ty               = _mm_mul_ps(fscal,dy30);
1669             tz               = _mm_mul_ps(fscal,dz30);
1670
1671             /* Update vectorial force */
1672             fix3             = _mm_add_ps(fix3,tx);
1673             fiy3             = _mm_add_ps(fiy3,ty);
1674             fiz3             = _mm_add_ps(fiz3,tz);
1675
1676             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1677             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1678             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1679             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1680             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1681
1682             }
1683
1684             /* Inner loop uses 246 flops */
1685         }
1686
1687         /* End of innermost loop */
1688
1689         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1690                                               f+i_coord_offset,fshift+i_shift_offset);
1691
1692         /* Increment number of inner iterations */
1693         inneriter                  += j_index_end - j_index_start;
1694
1695         /* Outer loop uses 24 flops */
1696     }
1697
1698     /* Increment number of outer iterations */
1699     outeriter        += nri;
1700
1701     /* Update outer/inner flops */
1702
1703     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*246);
1704 }