src/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              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  75     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128i          ewitab;
  89     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  90     real             *ewtab;
  91     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  92     real             rswitch_scalar,d_scalar;
  93     __m128           dummy_mask,cutoff_mask;
  94     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  95     __m128           one     = _mm_set1_ps(1.0);
  96     __m128           two     = _mm_set1_ps(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_ps(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 115     ewtab            = fr->ic->tabq_coul_FDV0;
 116     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 117     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 122     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 123     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 124     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 125
 126     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 127     rcutoff_scalar   = fr->rcoulomb;
 128     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 129     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 130
 131     rswitch_scalar   = fr->rcoulomb_switch;
 132     rswitch          = _mm_set1_ps(rswitch_scalar);
 133     /* Setup switch parameters */
 134     d_scalar         = rcutoff_scalar-rswitch_scalar;
 135     d                = _mm_set1_ps(d_scalar);
 136     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 137     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 138     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 139     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 140     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 141     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = jnrC = jnrD = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147     j_coord_offsetC = 0;
 148     j_coord_offsetD = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158         shX              = shiftvec[i_shift_offset+XX];
 159         shY              = shiftvec[i_shift_offset+YY];
 160         shZ              = shiftvec[i_shift_offset+ZZ];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 172         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 173         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 174         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 175         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 176         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 177         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 178         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 179         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 180         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 181         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 182         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 183
 184         fix0             = _mm_setzero_ps();
 185         fiy0             = _mm_setzero_ps();
 186         fiz0             = _mm_setzero_ps();
 187         fix1             = _mm_setzero_ps();
 188         fiy1             = _mm_setzero_ps();
 189         fiz1             = _mm_setzero_ps();
 190         fix2             = _mm_setzero_ps();
 191         fiy2             = _mm_setzero_ps();
 192         fiz2             = _mm_setzero_ps();
 193         fix3             = _mm_setzero_ps();
 194         fiy3             = _mm_setzero_ps();
 195         fiz3             = _mm_setzero_ps();
 196
 197         /* Reset potential sums */
 198         velecsum         = _mm_setzero_ps();
 199         vvdwsum          = _mm_setzero_ps();
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             jnrC             = jjnr[jidx+2];
 209             jnrD             = jjnr[jidx+3];
 210
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213             j_coord_offsetC  = DIM*jnrC;
 214             j_coord_offsetD  = DIM*jnrD;
 215
 216             /* load j atom coordinates */
 217             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 218                                               x+j_coord_offsetC,x+j_coord_offsetD,
 219                                               &jx0,&jy0,&jz0);
 220
 221             /* Calculate displacement vector */
 222             dx00             = _mm_sub_ps(ix0,jx0);
 223             dy00             = _mm_sub_ps(iy0,jy0);
 224             dz00             = _mm_sub_ps(iz0,jz0);
 225             dx10             = _mm_sub_ps(ix1,jx0);
 226             dy10             = _mm_sub_ps(iy1,jy0);
 227             dz10             = _mm_sub_ps(iz1,jz0);
 228             dx20             = _mm_sub_ps(ix2,jx0);
 229             dy20             = _mm_sub_ps(iy2,jy0);
 230             dz20             = _mm_sub_ps(iz2,jz0);
 231             dx30             = _mm_sub_ps(ix3,jx0);
 232             dy30             = _mm_sub_ps(iy3,jy0);
 233             dz30             = _mm_sub_ps(iz3,jz0);
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 237             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 238             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 239             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 240
 241             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 242             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 243             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 244             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 245
 246             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 247             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 248             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 249             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 250
 251             /* Load parameters for j particles */
 252             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 253                                                               charge+jnrC+0,charge+jnrD+0);
 254             vdwjidx0A        = 2*vdwtype[jnrA+0];
 255             vdwjidx0B        = 2*vdwtype[jnrB+0];
 256             vdwjidx0C        = 2*vdwtype[jnrC+0];
 257             vdwjidx0D        = 2*vdwtype[jnrD+0];
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             if (gmx_mm_any_lt(rsq00,rcutoff2))
 264             {
 265
 266             r00              = _mm_mul_ps(rsq00,rinv00);
 267
 268             /* Compute parameters for interactions between i and j atoms */
 269             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 270                                          vdwparam+vdwioffset0+vdwjidx0B,
 271                                          vdwparam+vdwioffset0+vdwjidx0C,
 272                                          vdwparam+vdwioffset0+vdwjidx0D,
 273                                          &c6_00,&c12_00);
 274
 275             /* LENNARD-JONES DISPERSION/REPULSION */
 276
 277             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 278             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 279             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 280             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 281             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 282
 283             d                = _mm_sub_ps(r00,rswitch);
 284             d                = _mm_max_ps(d,_mm_setzero_ps());
 285             d2               = _mm_mul_ps(d,d);
 286             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)))))));
 287
 288             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 289
 290             /* Evaluate switch function */
 291             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 292             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 293             vvdw             = _mm_mul_ps(vvdw,sw);
 294             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 298             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 299
 300             fscal            = fvdw;
 301
 302             fscal            = _mm_and_ps(fscal,cutoff_mask);
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = _mm_mul_ps(fscal,dx00);
 306             ty               = _mm_mul_ps(fscal,dy00);
 307             tz               = _mm_mul_ps(fscal,dz00);
 308
 309             /* Update vectorial force */
 310             fix0             = _mm_add_ps(fix0,tx);
 311             fiy0             = _mm_add_ps(fiy0,ty);
 312             fiz0             = _mm_add_ps(fiz0,tz);
 313
 314             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 315                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 316                                                    tx,ty,tz);
 317
 318             }
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             if (gmx_mm_any_lt(rsq10,rcutoff2))
 325             {
 326
 327             r10              = _mm_mul_ps(rsq10,rinv10);
 328
 329             /* Compute parameters for interactions between i and j atoms */
 330             qq10             = _mm_mul_ps(iq1,jq0);
 331
 332             /* EWALD ELECTROSTATICS */
 333
 334             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 335             ewrt             = _mm_mul_ps(r10,ewtabscale);
 336             ewitab           = _mm_cvttps_epi32(ewrt);
 337             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 338             ewitab           = _mm_slli_epi32(ewitab,2);
 339             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 340             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 341             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 342             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 343             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 344             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 345             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 346             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 347             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 348
 349             d                = _mm_sub_ps(r10,rswitch);
 350             d                = _mm_max_ps(d,_mm_setzero_ps());
 351             d2               = _mm_mul_ps(d,d);
 352             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)))))));
 353
 354             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 355
 356             /* Evaluate switch function */
 357             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 358             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 359             velec            = _mm_mul_ps(velec,sw);
 360             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velec            = _mm_and_ps(velec,cutoff_mask);
 364             velecsum         = _mm_add_ps(velecsum,velec);
 365
 366             fscal            = felec;
 367
 368             fscal            = _mm_and_ps(fscal,cutoff_mask);
 369
 370             /* Calculate temporary vectorial force */
 371             tx               = _mm_mul_ps(fscal,dx10);
 372             ty               = _mm_mul_ps(fscal,dy10);
 373             tz               = _mm_mul_ps(fscal,dz10);
 374
 375             /* Update vectorial force */
 376             fix1             = _mm_add_ps(fix1,tx);
 377             fiy1             = _mm_add_ps(fiy1,ty);
 378             fiz1             = _mm_add_ps(fiz1,tz);
 379
 380             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 381                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 382                                                    tx,ty,tz);
 383
 384             }
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             if (gmx_mm_any_lt(rsq20,rcutoff2))
 391             {
 392
 393             r20              = _mm_mul_ps(rsq20,rinv20);
 394
 395             /* Compute parameters for interactions between i and j atoms */
 396             qq20             = _mm_mul_ps(iq2,jq0);
 397
 398             /* EWALD ELECTROSTATICS */
 399
 400             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 401             ewrt             = _mm_mul_ps(r20,ewtabscale);
 402             ewitab           = _mm_cvttps_epi32(ewrt);
 403             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 404             ewitab           = _mm_slli_epi32(ewitab,2);
 405             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 406             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 407             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 408             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 409             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 410             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 411             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 412             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 413             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 414
 415             d                = _mm_sub_ps(r20,rswitch);
 416             d                = _mm_max_ps(d,_mm_setzero_ps());
 417             d2               = _mm_mul_ps(d,d);
 418             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)))))));
 419
 420             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 421
 422             /* Evaluate switch function */
 423             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 424             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 425             velec            = _mm_mul_ps(velec,sw);
 426             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velec            = _mm_and_ps(velec,cutoff_mask);
 430             velecsum         = _mm_add_ps(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             fscal            = _mm_and_ps(fscal,cutoff_mask);
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = _mm_mul_ps(fscal,dx20);
 438             ty               = _mm_mul_ps(fscal,dy20);
 439             tz               = _mm_mul_ps(fscal,dz20);
 440
 441             /* Update vectorial force */
 442             fix2             = _mm_add_ps(fix2,tx);
 443             fiy2             = _mm_add_ps(fiy2,ty);
 444             fiz2             = _mm_add_ps(fiz2,tz);
 445
 446             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 447                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 448                                                    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             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 513                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 514                                                    tx,ty,tz);
 515
 516             }
 517
 518             /* Inner loop uses 254 flops */
 519         }
 520
 521         if(jidx<j_index_end)
 522         {
 523
 524             /* Get j neighbor index, and coordinate index */
 525             jnrA             = jjnr[jidx];
 526             jnrB             = jjnr[jidx+1];
 527             jnrC             = jjnr[jidx+2];
 528             jnrD             = jjnr[jidx+3];
 529
 530             /* Sign of each element will be negative for non-real atoms.
 531              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 532              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 533              */
 534             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 535             jnrA       = (jnrA>=0) ? jnrA : 0;
 536             jnrB       = (jnrB>=0) ? jnrB : 0;
 537             jnrC       = (jnrC>=0) ? jnrC : 0;
 538             jnrD       = (jnrD>=0) ? jnrD : 0;
 539
 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             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 648                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 649                                                    tx,ty,tz);
 650
 651             }
 652
 653             /**************************
 654              * CALCULATE INTERACTIONS *
 655              **************************/
 656
 657             if (gmx_mm_any_lt(rsq10,rcutoff2))
 658             {
 659
 660             r10              = _mm_mul_ps(rsq10,rinv10);
 661             r10              = _mm_andnot_ps(dummy_mask,r10);
 662
 663             /* Compute parameters for interactions between i and j atoms */
 664             qq10             = _mm_mul_ps(iq1,jq0);
 665
 666             /* EWALD ELECTROSTATICS */
 667
 668             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 669             ewrt             = _mm_mul_ps(r10,ewtabscale);
 670             ewitab           = _mm_cvttps_epi32(ewrt);
 671             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 672             ewitab           = _mm_slli_epi32(ewitab,2);
 673             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 674             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 675             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 676             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 677             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 678             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 679             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 680             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 681             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 682
 683             d                = _mm_sub_ps(r10,rswitch);
 684             d                = _mm_max_ps(d,_mm_setzero_ps());
 685             d2               = _mm_mul_ps(d,d);
 686             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)))))));
 687
 688             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 689
 690             /* Evaluate switch function */
 691             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 692             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 693             velec            = _mm_mul_ps(velec,sw);
 694             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 695
 696             /* Update potential sum for this i atom from the interaction with this j atom. */
 697             velec            = _mm_and_ps(velec,cutoff_mask);
 698             velec            = _mm_andnot_ps(dummy_mask,velec);
 699             velecsum         = _mm_add_ps(velecsum,velec);
 700
 701             fscal            = felec;
 702
 703             fscal            = _mm_and_ps(fscal,cutoff_mask);
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_ps(fscal,dx10);
 709             ty               = _mm_mul_ps(fscal,dy10);
 710             tz               = _mm_mul_ps(fscal,dz10);
 711
 712             /* Update vectorial force */
 713             fix1             = _mm_add_ps(fix1,tx);
 714             fiy1             = _mm_add_ps(fiy1,ty);
 715             fiz1             = _mm_add_ps(fiz1,tz);
 716
 717             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 718                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 719                                                    tx,ty,tz);
 720
 721             }
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             if (gmx_mm_any_lt(rsq20,rcutoff2))
 728             {
 729
 730             r20              = _mm_mul_ps(rsq20,rinv20);
 731             r20              = _mm_andnot_ps(dummy_mask,r20);
 732
 733             /* Compute parameters for interactions between i and j atoms */
 734             qq20             = _mm_mul_ps(iq2,jq0);
 735
 736             /* EWALD ELECTROSTATICS */
 737
 738             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 739             ewrt             = _mm_mul_ps(r20,ewtabscale);
 740             ewitab           = _mm_cvttps_epi32(ewrt);
 741             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 742             ewitab           = _mm_slli_epi32(ewitab,2);
 743             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 744             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 745             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 746             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 747             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 748             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 749             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 750             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 751             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 752
 753             d                = _mm_sub_ps(r20,rswitch);
 754             d                = _mm_max_ps(d,_mm_setzero_ps());
 755             d2               = _mm_mul_ps(d,d);
 756             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)))))));
 757
 758             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 759
 760             /* Evaluate switch function */
 761             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 762             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 763             velec            = _mm_mul_ps(velec,sw);
 764             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 765
 766             /* Update potential sum for this i atom from the interaction with this j atom. */
 767             velec            = _mm_and_ps(velec,cutoff_mask);
 768             velec            = _mm_andnot_ps(dummy_mask,velec);
 769             velecsum         = _mm_add_ps(velecsum,velec);
 770
 771             fscal            = felec;
 772
 773             fscal            = _mm_and_ps(fscal,cutoff_mask);
 774
 775             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm_mul_ps(fscal,dx20);
 779             ty               = _mm_mul_ps(fscal,dy20);
 780             tz               = _mm_mul_ps(fscal,dz20);
 781
 782             /* Update vectorial force */
 783             fix2             = _mm_add_ps(fix2,tx);
 784             fiy2             = _mm_add_ps(fiy2,ty);
 785             fiz2             = _mm_add_ps(fiz2,tz);
 786
 787             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 788                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 789                                                    tx,ty,tz);
 790
 791             }
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             if (gmx_mm_any_lt(rsq30,rcutoff2))
 798             {
 799
 800             r30              = _mm_mul_ps(rsq30,rinv30);
 801             r30              = _mm_andnot_ps(dummy_mask,r30);
 802
 803             /* Compute parameters for interactions between i and j atoms */
 804             qq30             = _mm_mul_ps(iq3,jq0);
 805
 806             /* EWALD ELECTROSTATICS */
 807
 808             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 809             ewrt             = _mm_mul_ps(r30,ewtabscale);
 810             ewitab           = _mm_cvttps_epi32(ewrt);
 811             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 812             ewitab           = _mm_slli_epi32(ewitab,2);
 813             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 814             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 815             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 816             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 817             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 818             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 819             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 820             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 821             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 822
 823             d                = _mm_sub_ps(r30,rswitch);
 824             d                = _mm_max_ps(d,_mm_setzero_ps());
 825             d2               = _mm_mul_ps(d,d);
 826             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)))))));
 827
 828             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 829
 830             /* Evaluate switch function */
 831             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 832             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
 833             velec            = _mm_mul_ps(velec,sw);
 834             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 835
 836             /* Update potential sum for this i atom from the interaction with this j atom. */
 837             velec            = _mm_and_ps(velec,cutoff_mask);
 838             velec            = _mm_andnot_ps(dummy_mask,velec);
 839             velecsum         = _mm_add_ps(velecsum,velec);
 840
 841             fscal            = felec;
 842
 843             fscal            = _mm_and_ps(fscal,cutoff_mask);
 844
 845             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 846
 847             /* Calculate temporary vectorial force */
 848             tx               = _mm_mul_ps(fscal,dx30);
 849             ty               = _mm_mul_ps(fscal,dy30);
 850             tz               = _mm_mul_ps(fscal,dz30);
 851
 852             /* Update vectorial force */
 853             fix3             = _mm_add_ps(fix3,tx);
 854             fiy3             = _mm_add_ps(fiy3,ty);
 855             fiz3             = _mm_add_ps(fiz3,tz);
 856
 857             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 858                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 859                                                    tx,ty,tz);
 860
 861             }
 862
 863             /* Inner loop uses 258 flops */
 864         }
 865
 866         /* End of innermost loop */
 867
 868         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 869                                               f+i_coord_offset,fshift+i_shift_offset);
 870
 871         ggid                        = gid[iidx];
 872         /* Update potential energies */
 873         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 874         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 875
 876         /* Increment number of inner iterations */
 877         inneriter                  += j_index_end - j_index_start;
 878
 879         /* Outer loop uses 38 flops */
 880     }
 881
 882     /* Increment number of outer iterations */
 883     outeriter        += nri;
 884
 885     /* Update outer/inner flops */
 886
 887     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*38 + inneriter*258);
 888 }
 889 /*
 890  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_single
 891  * Electrostatics interaction: Ewald
 892  * VdW interaction:            LennardJones
 893  * Geometry:                   Water4-Particle
 894  * Calculate force/pot:        Force
 895  */
 896 void
 897 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_single
 898                     (t_nblist * gmx_restrict                nlist,
 899                      rvec * gmx_restrict                    xx,
 900                      rvec * gmx_restrict                    ff,
 901                      t_forcerec * gmx_restrict              fr,
 902                      t_mdatoms * gmx_restrict               mdatoms,
 903                      nb_kernel_data_t * gmx_restrict        kernel_data,
 904                      t_nrnb * gmx_restrict                  nrnb)
 905 {
 906     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 907      * just 0 for non-waters.
 908      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 909      * jnr indices corresponding to data put in the four positions in the SIMD register.
 910      */
 911     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 912     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 913     int              jnrA,jnrB,jnrC,jnrD;
 914     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 915     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 916     real             shX,shY,shZ,rcutoff_scalar;
 917     real             *shiftvec,*fshift,*x,*f;
 918     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 919     int              vdwioffset0;
 920     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 921     int              vdwioffset1;
 922     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 923     int              vdwioffset2;
 924     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 925     int              vdwioffset3;
 926     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 927     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 928     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 929     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 930     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 931     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 932     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 933     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 934     real             *charge;
 935     int              nvdwtype;
 936     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 937     int              *vdwtype;
 938     real             *vdwparam;
 939     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 940     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 941     __m128i          ewitab;
 942     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 943     real             *ewtab;
 944     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 945     real             rswitch_scalar,d_scalar;
 946     __m128           dummy_mask,cutoff_mask;
 947     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 948     __m128           one     = _mm_set1_ps(1.0);
 949     __m128           two     = _mm_set1_ps(2.0);
 950     x                = xx[0];
 951     f                = ff[0];
 952
 953     nri              = nlist->nri;
 954     iinr             = nlist->iinr;
 955     jindex           = nlist->jindex;
 956     jjnr             = nlist->jjnr;
 957     shiftidx         = nlist->shift;
 958     gid              = nlist->gid;
 959     shiftvec         = fr->shift_vec[0];
 960     fshift           = fr->fshift[0];
 961     facel            = _mm_set1_ps(fr->epsfac);
 962     charge           = mdatoms->chargeA;
 963     nvdwtype         = fr->ntype;
 964     vdwparam         = fr->nbfp;
 965     vdwtype          = mdatoms->typeA;
 966
 967     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 968     ewtab            = fr->ic->tabq_coul_FDV0;
 969     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 970     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 971
 972     /* Setup water-specific parameters */
 973     inr              = nlist->iinr[0];
 974     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 975     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 976     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 977     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 978
 979     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 980     rcutoff_scalar   = fr->rcoulomb;
 981     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 982     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 983
 984     rswitch_scalar   = fr->rcoulomb_switch;
 985     rswitch          = _mm_set1_ps(rswitch_scalar);
 986     /* Setup switch parameters */
 987     d_scalar         = rcutoff_scalar-rswitch_scalar;
 988     d                = _mm_set1_ps(d_scalar);
 989     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 990     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 991     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 992     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 993     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 994     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 995
 996     /* Avoid stupid compiler warnings */
 997     jnrA = jnrB = jnrC = jnrD = 0;
 998     j_coord_offsetA = 0;
 999     j_coord_offsetB = 0;
1000     j_coord_offsetC = 0;
1001     j_coord_offsetD = 0;
1002
1003     outeriter        = 0;
1004     inneriter        = 0;
1005
1006     /* Start outer loop over neighborlists */
1007     for(iidx=0; iidx<nri; iidx++)
1008     {
1009         /* Load shift vector for this list */
1010         i_shift_offset   = DIM*shiftidx[iidx];
1011         shX              = shiftvec[i_shift_offset+XX];
1012         shY              = shiftvec[i_shift_offset+YY];
1013         shZ              = shiftvec[i_shift_offset+ZZ];
1014
1015         /* Load limits for loop over neighbors */
1016         j_index_start    = jindex[iidx];
1017         j_index_end      = jindex[iidx+1];
1018
1019         /* Get outer coordinate index */
1020         inr              = iinr[iidx];
1021         i_coord_offset   = DIM*inr;
1022
1023         /* Load i particle coords and add shift vector */
1024         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
1025         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
1026         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
1027         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
1028         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
1029         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
1030         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
1031         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
1032         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
1033         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
1034         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
1035         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
1036
1037         fix0             = _mm_setzero_ps();
1038         fiy0             = _mm_setzero_ps();
1039         fiz0             = _mm_setzero_ps();
1040         fix1             = _mm_setzero_ps();
1041         fiy1             = _mm_setzero_ps();
1042         fiz1             = _mm_setzero_ps();
1043         fix2             = _mm_setzero_ps();
1044         fiy2             = _mm_setzero_ps();
1045         fiz2             = _mm_setzero_ps();
1046         fix3             = _mm_setzero_ps();
1047         fiy3             = _mm_setzero_ps();
1048         fiz3             = _mm_setzero_ps();
1049
1050         /* Start inner kernel loop */
1051         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1052         {
1053
1054             /* Get j neighbor index, and coordinate index */
1055             jnrA             = jjnr[jidx];
1056             jnrB             = jjnr[jidx+1];
1057             jnrC             = jjnr[jidx+2];
1058             jnrD             = jjnr[jidx+3];
1059
1060             j_coord_offsetA  = DIM*jnrA;
1061             j_coord_offsetB  = DIM*jnrB;
1062             j_coord_offsetC  = DIM*jnrC;
1063             j_coord_offsetD  = DIM*jnrD;
1064
1065             /* load j atom coordinates */
1066             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1067                                               x+j_coord_offsetC,x+j_coord_offsetD,
1068                                               &jx0,&jy0,&jz0);
1069
1070             /* Calculate displacement vector */
1071             dx00             = _mm_sub_ps(ix0,jx0);
1072             dy00             = _mm_sub_ps(iy0,jy0);
1073             dz00             = _mm_sub_ps(iz0,jz0);
1074             dx10             = _mm_sub_ps(ix1,jx0);
1075             dy10             = _mm_sub_ps(iy1,jy0);
1076             dz10             = _mm_sub_ps(iz1,jz0);
1077             dx20             = _mm_sub_ps(ix2,jx0);
1078             dy20             = _mm_sub_ps(iy2,jy0);
1079             dz20             = _mm_sub_ps(iz2,jz0);
1080             dx30             = _mm_sub_ps(ix3,jx0);
1081             dy30             = _mm_sub_ps(iy3,jy0);
1082             dz30             = _mm_sub_ps(iz3,jz0);
1083
1084             /* Calculate squared distance and things based on it */
1085             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1086             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1087             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1088             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1089
1090             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1091             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1092             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1093             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1094
1095             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1096             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1097             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1098             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1099
1100             /* Load parameters for j particles */
1101             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1102                                                               charge+jnrC+0,charge+jnrD+0);
1103             vdwjidx0A        = 2*vdwtype[jnrA+0];
1104             vdwjidx0B        = 2*vdwtype[jnrB+0];
1105             vdwjidx0C        = 2*vdwtype[jnrC+0];
1106             vdwjidx0D        = 2*vdwtype[jnrD+0];
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             if (gmx_mm_any_lt(rsq00,rcutoff2))
1113             {
1114
1115             r00              = _mm_mul_ps(rsq00,rinv00);
1116
1117             /* Compute parameters for interactions between i and j atoms */
1118             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1119                                          vdwparam+vdwioffset0+vdwjidx0B,
1120                                          vdwparam+vdwioffset0+vdwjidx0C,
1121                                          vdwparam+vdwioffset0+vdwjidx0D,
1122                                          &c6_00,&c12_00);
1123
1124             /* LENNARD-JONES DISPERSION/REPULSION */
1125
1126             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1127             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1128             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1129             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1130             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1131
1132             d                = _mm_sub_ps(r00,rswitch);
1133             d                = _mm_max_ps(d,_mm_setzero_ps());
1134             d2               = _mm_mul_ps(d,d);
1135             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)))))));
1136
1137             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1138
1139             /* Evaluate switch function */
1140             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1141             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1142             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1143
1144             fscal            = fvdw;
1145
1146             fscal            = _mm_and_ps(fscal,cutoff_mask);
1147
1148             /* Calculate temporary vectorial force */
1149             tx               = _mm_mul_ps(fscal,dx00);
1150             ty               = _mm_mul_ps(fscal,dy00);
1151             tz               = _mm_mul_ps(fscal,dz00);
1152
1153             /* Update vectorial force */
1154             fix0             = _mm_add_ps(fix0,tx);
1155             fiy0             = _mm_add_ps(fiy0,ty);
1156             fiz0             = _mm_add_ps(fiz0,tz);
1157
1158             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1159                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1160                                                    tx,ty,tz);
1161
1162             }
1163
1164             /**************************
1165              * CALCULATE INTERACTIONS *
1166              **************************/
1167
1168             if (gmx_mm_any_lt(rsq10,rcutoff2))
1169             {
1170
1171             r10              = _mm_mul_ps(rsq10,rinv10);
1172
1173             /* Compute parameters for interactions between i and j atoms */
1174             qq10             = _mm_mul_ps(iq1,jq0);
1175
1176             /* EWALD ELECTROSTATICS */
1177
1178             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1179             ewrt             = _mm_mul_ps(r10,ewtabscale);
1180             ewitab           = _mm_cvttps_epi32(ewrt);
1181             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1182             ewitab           = _mm_slli_epi32(ewitab,2);
1183             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1184             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1185             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1186             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1187             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1188             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1189             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1190             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1191             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1192
1193             d                = _mm_sub_ps(r10,rswitch);
1194             d                = _mm_max_ps(d,_mm_setzero_ps());
1195             d2               = _mm_mul_ps(d,d);
1196             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)))))));
1197
1198             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1199
1200             /* Evaluate switch function */
1201             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1202             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1203             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm_and_ps(fscal,cutoff_mask);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm_mul_ps(fscal,dx10);
1211             ty               = _mm_mul_ps(fscal,dy10);
1212             tz               = _mm_mul_ps(fscal,dz10);
1213
1214             /* Update vectorial force */
1215             fix1             = _mm_add_ps(fix1,tx);
1216             fiy1             = _mm_add_ps(fiy1,ty);
1217             fiz1             = _mm_add_ps(fiz1,tz);
1218
1219             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1220                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1221                                                    tx,ty,tz);
1222
1223             }
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             if (gmx_mm_any_lt(rsq20,rcutoff2))
1230             {
1231
1232             r20              = _mm_mul_ps(rsq20,rinv20);
1233
1234             /* Compute parameters for interactions between i and j atoms */
1235             qq20             = _mm_mul_ps(iq2,jq0);
1236
1237             /* EWALD ELECTROSTATICS */
1238
1239             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1240             ewrt             = _mm_mul_ps(r20,ewtabscale);
1241             ewitab           = _mm_cvttps_epi32(ewrt);
1242             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1243             ewitab           = _mm_slli_epi32(ewitab,2);
1244             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1245             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1246             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1247             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1248             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1249             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1250             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1251             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1252             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1253
1254             d                = _mm_sub_ps(r20,rswitch);
1255             d                = _mm_max_ps(d,_mm_setzero_ps());
1256             d2               = _mm_mul_ps(d,d);
1257             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)))))));
1258
1259             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1260
1261             /* Evaluate switch function */
1262             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1263             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1264             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1265
1266             fscal            = felec;
1267
1268             fscal            = _mm_and_ps(fscal,cutoff_mask);
1269
1270             /* Calculate temporary vectorial force */
1271             tx               = _mm_mul_ps(fscal,dx20);
1272             ty               = _mm_mul_ps(fscal,dy20);
1273             tz               = _mm_mul_ps(fscal,dz20);
1274
1275             /* Update vectorial force */
1276             fix2             = _mm_add_ps(fix2,tx);
1277             fiy2             = _mm_add_ps(fiy2,ty);
1278             fiz2             = _mm_add_ps(fiz2,tz);
1279
1280             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1281                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1282                                                    tx,ty,tz);
1283
1284             }
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             if (gmx_mm_any_lt(rsq30,rcutoff2))
1291             {
1292
1293             r30              = _mm_mul_ps(rsq30,rinv30);
1294
1295             /* Compute parameters for interactions between i and j atoms */
1296             qq30             = _mm_mul_ps(iq3,jq0);
1297
1298             /* EWALD ELECTROSTATICS */
1299
1300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1301             ewrt             = _mm_mul_ps(r30,ewtabscale);
1302             ewitab           = _mm_cvttps_epi32(ewrt);
1303             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1304             ewitab           = _mm_slli_epi32(ewitab,2);
1305             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1306             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1307             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1308             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1309             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1310             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1311             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1312             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1313             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1314
1315             d                = _mm_sub_ps(r30,rswitch);
1316             d                = _mm_max_ps(d,_mm_setzero_ps());
1317             d2               = _mm_mul_ps(d,d);
1318             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)))))));
1319
1320             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1321
1322             /* Evaluate switch function */
1323             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1324             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1325             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1326
1327             fscal            = felec;
1328
1329             fscal            = _mm_and_ps(fscal,cutoff_mask);
1330
1331             /* Calculate temporary vectorial force */
1332             tx               = _mm_mul_ps(fscal,dx30);
1333             ty               = _mm_mul_ps(fscal,dy30);
1334             tz               = _mm_mul_ps(fscal,dz30);
1335
1336             /* Update vectorial force */
1337             fix3             = _mm_add_ps(fix3,tx);
1338             fiy3             = _mm_add_ps(fiy3,ty);
1339             fiz3             = _mm_add_ps(fiz3,tz);
1340
1341             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1342                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1343                                                    tx,ty,tz);
1344
1345             }
1346
1347             /* Inner loop uses 242 flops */
1348         }
1349
1350         if(jidx<j_index_end)
1351         {
1352
1353             /* Get j neighbor index, and coordinate index */
1354             jnrA             = jjnr[jidx];
1355             jnrB             = jjnr[jidx+1];
1356             jnrC             = jjnr[jidx+2];
1357             jnrD             = jjnr[jidx+3];
1358
1359             /* Sign of each element will be negative for non-real atoms.
1360              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1361              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1362              */
1363             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1364             jnrA       = (jnrA>=0) ? jnrA : 0;
1365             jnrB       = (jnrB>=0) ? jnrB : 0;
1366             jnrC       = (jnrC>=0) ? jnrC : 0;
1367             jnrD       = (jnrD>=0) ? jnrD : 0;
1368
1369             j_coord_offsetA  = DIM*jnrA;
1370             j_coord_offsetB  = DIM*jnrB;
1371             j_coord_offsetC  = DIM*jnrC;
1372             j_coord_offsetD  = DIM*jnrD;
1373
1374             /* load j atom coordinates */
1375             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1376                                               x+j_coord_offsetC,x+j_coord_offsetD,
1377                                               &jx0,&jy0,&jz0);
1378
1379             /* Calculate displacement vector */
1380             dx00             = _mm_sub_ps(ix0,jx0);
1381             dy00             = _mm_sub_ps(iy0,jy0);
1382             dz00             = _mm_sub_ps(iz0,jz0);
1383             dx10             = _mm_sub_ps(ix1,jx0);
1384             dy10             = _mm_sub_ps(iy1,jy0);
1385             dz10             = _mm_sub_ps(iz1,jz0);
1386             dx20             = _mm_sub_ps(ix2,jx0);
1387             dy20             = _mm_sub_ps(iy2,jy0);
1388             dz20             = _mm_sub_ps(iz2,jz0);
1389             dx30             = _mm_sub_ps(ix3,jx0);
1390             dy30             = _mm_sub_ps(iy3,jy0);
1391             dz30             = _mm_sub_ps(iz3,jz0);
1392
1393             /* Calculate squared distance and things based on it */
1394             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1395             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1396             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1397             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1398
1399             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1400             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1401             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1402             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1403
1404             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1405             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1406             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1407             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1408
1409             /* Load parameters for j particles */
1410             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1411                                                               charge+jnrC+0,charge+jnrD+0);
1412             vdwjidx0A        = 2*vdwtype[jnrA+0];
1413             vdwjidx0B        = 2*vdwtype[jnrB+0];
1414             vdwjidx0C        = 2*vdwtype[jnrC+0];
1415             vdwjidx0D        = 2*vdwtype[jnrD+0];
1416
1417             /**************************
1418              * CALCULATE INTERACTIONS *
1419              **************************/
1420
1421             if (gmx_mm_any_lt(rsq00,rcutoff2))
1422             {
1423
1424             r00              = _mm_mul_ps(rsq00,rinv00);
1425             r00              = _mm_andnot_ps(dummy_mask,r00);
1426
1427             /* Compute parameters for interactions between i and j atoms */
1428             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1429                                          vdwparam+vdwioffset0+vdwjidx0B,
1430                                          vdwparam+vdwioffset0+vdwjidx0C,
1431                                          vdwparam+vdwioffset0+vdwjidx0D,
1432                                          &c6_00,&c12_00);
1433
1434             /* LENNARD-JONES DISPERSION/REPULSION */
1435
1436             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1437             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1438             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1439             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1440             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1441
1442             d                = _mm_sub_ps(r00,rswitch);
1443             d                = _mm_max_ps(d,_mm_setzero_ps());
1444             d2               = _mm_mul_ps(d,d);
1445             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)))))));
1446
1447             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1448
1449             /* Evaluate switch function */
1450             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1451             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1452             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1453
1454             fscal            = fvdw;
1455
1456             fscal            = _mm_and_ps(fscal,cutoff_mask);
1457
1458             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1459
1460             /* Calculate temporary vectorial force */
1461             tx               = _mm_mul_ps(fscal,dx00);
1462             ty               = _mm_mul_ps(fscal,dy00);
1463             tz               = _mm_mul_ps(fscal,dz00);
1464
1465             /* Update vectorial force */
1466             fix0             = _mm_add_ps(fix0,tx);
1467             fiy0             = _mm_add_ps(fiy0,ty);
1468             fiz0             = _mm_add_ps(fiz0,tz);
1469
1470             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1471                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1472                                                    tx,ty,tz);
1473
1474             }
1475
1476             /**************************
1477              * CALCULATE INTERACTIONS *
1478              **************************/
1479
1480             if (gmx_mm_any_lt(rsq10,rcutoff2))
1481             {
1482
1483             r10              = _mm_mul_ps(rsq10,rinv10);
1484             r10              = _mm_andnot_ps(dummy_mask,r10);
1485
1486             /* Compute parameters for interactions between i and j atoms */
1487             qq10             = _mm_mul_ps(iq1,jq0);
1488
1489             /* EWALD ELECTROSTATICS */
1490
1491             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1492             ewrt             = _mm_mul_ps(r10,ewtabscale);
1493             ewitab           = _mm_cvttps_epi32(ewrt);
1494             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1495             ewitab           = _mm_slli_epi32(ewitab,2);
1496             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1497             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1498             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1499             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1500             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1501             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1502             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1503             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1504             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1505
1506             d                = _mm_sub_ps(r10,rswitch);
1507             d                = _mm_max_ps(d,_mm_setzero_ps());
1508             d2               = _mm_mul_ps(d,d);
1509             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)))))));
1510
1511             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1512
1513             /* Evaluate switch function */
1514             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1515             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1516             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1517
1518             fscal            = felec;
1519
1520             fscal            = _mm_and_ps(fscal,cutoff_mask);
1521
1522             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1523
1524             /* Calculate temporary vectorial force */
1525             tx               = _mm_mul_ps(fscal,dx10);
1526             ty               = _mm_mul_ps(fscal,dy10);
1527             tz               = _mm_mul_ps(fscal,dz10);
1528
1529             /* Update vectorial force */
1530             fix1             = _mm_add_ps(fix1,tx);
1531             fiy1             = _mm_add_ps(fiy1,ty);
1532             fiz1             = _mm_add_ps(fiz1,tz);
1533
1534             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1535                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1536                                                    tx,ty,tz);
1537
1538             }
1539
1540             /**************************
1541              * CALCULATE INTERACTIONS *
1542              **************************/
1543
1544             if (gmx_mm_any_lt(rsq20,rcutoff2))
1545             {
1546
1547             r20              = _mm_mul_ps(rsq20,rinv20);
1548             r20              = _mm_andnot_ps(dummy_mask,r20);
1549
1550             /* Compute parameters for interactions between i and j atoms */
1551             qq20             = _mm_mul_ps(iq2,jq0);
1552
1553             /* EWALD ELECTROSTATICS */
1554
1555             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1556             ewrt             = _mm_mul_ps(r20,ewtabscale);
1557             ewitab           = _mm_cvttps_epi32(ewrt);
1558             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1559             ewitab           = _mm_slli_epi32(ewitab,2);
1560             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1561             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1562             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1563             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1564             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1565             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1566             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1567             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1568             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1569
1570             d                = _mm_sub_ps(r20,rswitch);
1571             d                = _mm_max_ps(d,_mm_setzero_ps());
1572             d2               = _mm_mul_ps(d,d);
1573             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)))))));
1574
1575             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1576
1577             /* Evaluate switch function */
1578             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1579             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1580             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1581
1582             fscal            = felec;
1583
1584             fscal            = _mm_and_ps(fscal,cutoff_mask);
1585
1586             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1587
1588             /* Calculate temporary vectorial force */
1589             tx               = _mm_mul_ps(fscal,dx20);
1590             ty               = _mm_mul_ps(fscal,dy20);
1591             tz               = _mm_mul_ps(fscal,dz20);
1592
1593             /* Update vectorial force */
1594             fix2             = _mm_add_ps(fix2,tx);
1595             fiy2             = _mm_add_ps(fiy2,ty);
1596             fiz2             = _mm_add_ps(fiz2,tz);
1597
1598             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1599                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1600                                                    tx,ty,tz);
1601
1602             }
1603
1604             /**************************
1605              * CALCULATE INTERACTIONS *
1606              **************************/
1607
1608             if (gmx_mm_any_lt(rsq30,rcutoff2))
1609             {
1610
1611             r30              = _mm_mul_ps(rsq30,rinv30);
1612             r30              = _mm_andnot_ps(dummy_mask,r30);
1613
1614             /* Compute parameters for interactions between i and j atoms */
1615             qq30             = _mm_mul_ps(iq3,jq0);
1616
1617             /* EWALD ELECTROSTATICS */
1618
1619             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1620             ewrt             = _mm_mul_ps(r30,ewtabscale);
1621             ewitab           = _mm_cvttps_epi32(ewrt);
1622             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1623             ewitab           = _mm_slli_epi32(ewitab,2);
1624             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1625             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1626             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1627             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1628             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1629             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1630             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1631             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1632             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1633
1634             d                = _mm_sub_ps(r30,rswitch);
1635             d                = _mm_max_ps(d,_mm_setzero_ps());
1636             d2               = _mm_mul_ps(d,d);
1637             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)))))));
1638
1639             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1640
1641             /* Evaluate switch function */
1642             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1643             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1644             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1645
1646             fscal            = felec;
1647
1648             fscal            = _mm_and_ps(fscal,cutoff_mask);
1649
1650             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1651
1652             /* Calculate temporary vectorial force */
1653             tx               = _mm_mul_ps(fscal,dx30);
1654             ty               = _mm_mul_ps(fscal,dy30);
1655             tz               = _mm_mul_ps(fscal,dz30);
1656
1657             /* Update vectorial force */
1658             fix3             = _mm_add_ps(fix3,tx);
1659             fiy3             = _mm_add_ps(fiy3,ty);
1660             fiz3             = _mm_add_ps(fiz3,tz);
1661
1662             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1663                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1664                                                    tx,ty,tz);
1665
1666             }
1667
1668             /* Inner loop uses 246 flops */
1669         }
1670
1671         /* End of innermost loop */
1672
1673         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1674                                               f+i_coord_offset,fshift+i_shift_offset);
1675
1676         /* Increment number of inner iterations */
1677         inneriter                  += j_index_end - j_index_start;
1678
1679         /* Outer loop uses 36 flops */
1680     }
1681
1682     /* Increment number of outer iterations */
1683     outeriter        += nri;
1684
1685     /* Update outer/inner flops */
1686
1687     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*36 + inneriter*246);
1688 }