src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse4_1_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse4_1_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  93     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  95     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  97     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 105     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 106     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 107     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 108     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 109     real             *charge;
 110     int              nvdwtype;
 111     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 112     int              *vdwtype;
 113     real             *vdwparam;
 114     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 115     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 116     __m128           c6grid_00;
 117     __m128           c6grid_11;
 118     __m128           c6grid_12;
 119     __m128           c6grid_13;
 120     __m128           c6grid_21;
 121     __m128           c6grid_22;
 122     __m128           c6grid_23;
 123     __m128           c6grid_31;
 124     __m128           c6grid_32;
 125     __m128           c6grid_33;
 126     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 127     real             *vdwgridparam;
 128     __m128           one_half  = _mm_set1_ps(0.5);
 129     __m128           minus_one = _mm_set1_ps(-1.0);
 130     __m128i          ewitab;
 131     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 132     real             *ewtab;
 133     __m128           dummy_mask,cutoff_mask;
 134     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 135     __m128           one     = _mm_set1_ps(1.0);
 136     __m128           two     = _mm_set1_ps(2.0);
 137     x                = xx[0];
 138     f                = ff[0];
 139
 140     nri              = nlist->nri;
 141     iinr             = nlist->iinr;
 142     jindex           = nlist->jindex;
 143     jjnr             = nlist->jjnr;
 144     shiftidx         = nlist->shift;
 145     gid              = nlist->gid;
 146     shiftvec         = fr->shift_vec[0];
 147     fshift           = fr->fshift[0];
 148     facel            = _mm_set1_ps(fr->ic->epsfac);
 149     charge           = mdatoms->chargeA;
 150     nvdwtype         = fr->ntype;
 151     vdwparam         = fr->nbfp;
 152     vdwtype          = mdatoms->typeA;
 153     vdwgridparam     = fr->ljpme_c6grid;
 154     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 155     ewclj            = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
 156     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 157
 158     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 159     ewtab            = fr->ic->tabq_coul_FDV0;
 160     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 161     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 162
 163     /* Setup water-specific parameters */
 164     inr              = nlist->iinr[0];
 165     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 166     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 167     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 168     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 169
 170     jq1              = _mm_set1_ps(charge[inr+1]);
 171     jq2              = _mm_set1_ps(charge[inr+2]);
 172     jq3              = _mm_set1_ps(charge[inr+3]);
 173     vdwjidx0A        = 2*vdwtype[inr+0];
 174     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 175     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 176     c6grid_00        = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
 177     qq11             = _mm_mul_ps(iq1,jq1);
 178     qq12             = _mm_mul_ps(iq1,jq2);
 179     qq13             = _mm_mul_ps(iq1,jq3);
 180     qq21             = _mm_mul_ps(iq2,jq1);
 181     qq22             = _mm_mul_ps(iq2,jq2);
 182     qq23             = _mm_mul_ps(iq2,jq3);
 183     qq31             = _mm_mul_ps(iq3,jq1);
 184     qq32             = _mm_mul_ps(iq3,jq2);
 185     qq33             = _mm_mul_ps(iq3,jq3);
 186
 187     /* Avoid stupid compiler warnings */
 188     jnrA = jnrB = jnrC = jnrD = 0;
 189     j_coord_offsetA = 0;
 190     j_coord_offsetB = 0;
 191     j_coord_offsetC = 0;
 192     j_coord_offsetD = 0;
 193
 194     outeriter        = 0;
 195     inneriter        = 0;
 196
 197     for(iidx=0;iidx<4*DIM;iidx++)
 198     {
 199         scratch[iidx] = 0.0;
 200     }
 201
 202     /* Start outer loop over neighborlists */
 203     for(iidx=0; iidx<nri; iidx++)
 204     {
 205         /* Load shift vector for this list */
 206         i_shift_offset   = DIM*shiftidx[iidx];
 207
 208         /* Load limits for loop over neighbors */
 209         j_index_start    = jindex[iidx];
 210         j_index_end      = jindex[iidx+1];
 211
 212         /* Get outer coordinate index */
 213         inr              = iinr[iidx];
 214         i_coord_offset   = DIM*inr;
 215
 216         /* Load i particle coords and add shift vector */
 217         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 218                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 219
 220         fix0             = _mm_setzero_ps();
 221         fiy0             = _mm_setzero_ps();
 222         fiz0             = _mm_setzero_ps();
 223         fix1             = _mm_setzero_ps();
 224         fiy1             = _mm_setzero_ps();
 225         fiz1             = _mm_setzero_ps();
 226         fix2             = _mm_setzero_ps();
 227         fiy2             = _mm_setzero_ps();
 228         fiz2             = _mm_setzero_ps();
 229         fix3             = _mm_setzero_ps();
 230         fiy3             = _mm_setzero_ps();
 231         fiz3             = _mm_setzero_ps();
 232
 233         /* Reset potential sums */
 234         velecsum         = _mm_setzero_ps();
 235         vvdwsum          = _mm_setzero_ps();
 236
 237         /* Start inner kernel loop */
 238         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 239         {
 240
 241             /* Get j neighbor index, and coordinate index */
 242             jnrA             = jjnr[jidx];
 243             jnrB             = jjnr[jidx+1];
 244             jnrC             = jjnr[jidx+2];
 245             jnrD             = jjnr[jidx+3];
 246             j_coord_offsetA  = DIM*jnrA;
 247             j_coord_offsetB  = DIM*jnrB;
 248             j_coord_offsetC  = DIM*jnrC;
 249             j_coord_offsetD  = DIM*jnrD;
 250
 251             /* load j atom coordinates */
 252             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 253                                               x+j_coord_offsetC,x+j_coord_offsetD,
 254                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 255                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 256
 257             /* Calculate displacement vector */
 258             dx00             = _mm_sub_ps(ix0,jx0);
 259             dy00             = _mm_sub_ps(iy0,jy0);
 260             dz00             = _mm_sub_ps(iz0,jz0);
 261             dx11             = _mm_sub_ps(ix1,jx1);
 262             dy11             = _mm_sub_ps(iy1,jy1);
 263             dz11             = _mm_sub_ps(iz1,jz1);
 264             dx12             = _mm_sub_ps(ix1,jx2);
 265             dy12             = _mm_sub_ps(iy1,jy2);
 266             dz12             = _mm_sub_ps(iz1,jz2);
 267             dx13             = _mm_sub_ps(ix1,jx3);
 268             dy13             = _mm_sub_ps(iy1,jy3);
 269             dz13             = _mm_sub_ps(iz1,jz3);
 270             dx21             = _mm_sub_ps(ix2,jx1);
 271             dy21             = _mm_sub_ps(iy2,jy1);
 272             dz21             = _mm_sub_ps(iz2,jz1);
 273             dx22             = _mm_sub_ps(ix2,jx2);
 274             dy22             = _mm_sub_ps(iy2,jy2);
 275             dz22             = _mm_sub_ps(iz2,jz2);
 276             dx23             = _mm_sub_ps(ix2,jx3);
 277             dy23             = _mm_sub_ps(iy2,jy3);
 278             dz23             = _mm_sub_ps(iz2,jz3);
 279             dx31             = _mm_sub_ps(ix3,jx1);
 280             dy31             = _mm_sub_ps(iy3,jy1);
 281             dz31             = _mm_sub_ps(iz3,jz1);
 282             dx32             = _mm_sub_ps(ix3,jx2);
 283             dy32             = _mm_sub_ps(iy3,jy2);
 284             dz32             = _mm_sub_ps(iz3,jz2);
 285             dx33             = _mm_sub_ps(ix3,jx3);
 286             dy33             = _mm_sub_ps(iy3,jy3);
 287             dz33             = _mm_sub_ps(iz3,jz3);
 288
 289             /* Calculate squared distance and things based on it */
 290             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 291             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 292             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 293             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 294             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 295             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 296             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 297             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 298             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 299             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 300
 301             rinv00           = sse41_invsqrt_f(rsq00);
 302             rinv11           = sse41_invsqrt_f(rsq11);
 303             rinv12           = sse41_invsqrt_f(rsq12);
 304             rinv13           = sse41_invsqrt_f(rsq13);
 305             rinv21           = sse41_invsqrt_f(rsq21);
 306             rinv22           = sse41_invsqrt_f(rsq22);
 307             rinv23           = sse41_invsqrt_f(rsq23);
 308             rinv31           = sse41_invsqrt_f(rsq31);
 309             rinv32           = sse41_invsqrt_f(rsq32);
 310             rinv33           = sse41_invsqrt_f(rsq33);
 311
 312             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 313             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 314             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 315             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 316             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 317             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 318             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 319             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 320             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 321             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 322
 323             fjx0             = _mm_setzero_ps();
 324             fjy0             = _mm_setzero_ps();
 325             fjz0             = _mm_setzero_ps();
 326             fjx1             = _mm_setzero_ps();
 327             fjy1             = _mm_setzero_ps();
 328             fjz1             = _mm_setzero_ps();
 329             fjx2             = _mm_setzero_ps();
 330             fjy2             = _mm_setzero_ps();
 331             fjz2             = _mm_setzero_ps();
 332             fjx3             = _mm_setzero_ps();
 333             fjy3             = _mm_setzero_ps();
 334             fjz3             = _mm_setzero_ps();
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             r00              = _mm_mul_ps(rsq00,rinv00);
 341
 342             /* Analytical LJ-PME */
 343             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 344             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 345             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 346             exponent         = sse41_exp_f(ewcljrsq);
 347             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 348             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 349             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 350             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 351             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 352             vvdw             = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
 353             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 354             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 358
 359             fscal            = fvdw;
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = _mm_mul_ps(fscal,dx00);
 363             ty               = _mm_mul_ps(fscal,dy00);
 364             tz               = _mm_mul_ps(fscal,dz00);
 365
 366             /* Update vectorial force */
 367             fix0             = _mm_add_ps(fix0,tx);
 368             fiy0             = _mm_add_ps(fiy0,ty);
 369             fiz0             = _mm_add_ps(fiz0,tz);
 370
 371             fjx0             = _mm_add_ps(fjx0,tx);
 372             fjy0             = _mm_add_ps(fjy0,ty);
 373             fjz0             = _mm_add_ps(fjz0,tz);
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             r11              = _mm_mul_ps(rsq11,rinv11);
 380
 381             /* EWALD ELECTROSTATICS */
 382
 383             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 384             ewrt             = _mm_mul_ps(r11,ewtabscale);
 385             ewitab           = _mm_cvttps_epi32(ewrt);
 386             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 387             ewitab           = _mm_slli_epi32(ewitab,2);
 388             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 389             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 390             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 391             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 392             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 393             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 394             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 395             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 396             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velecsum         = _mm_add_ps(velecsum,velec);
 400
 401             fscal            = felec;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = _mm_mul_ps(fscal,dx11);
 405             ty               = _mm_mul_ps(fscal,dy11);
 406             tz               = _mm_mul_ps(fscal,dz11);
 407
 408             /* Update vectorial force */
 409             fix1             = _mm_add_ps(fix1,tx);
 410             fiy1             = _mm_add_ps(fiy1,ty);
 411             fiz1             = _mm_add_ps(fiz1,tz);
 412
 413             fjx1             = _mm_add_ps(fjx1,tx);
 414             fjy1             = _mm_add_ps(fjy1,ty);
 415             fjz1             = _mm_add_ps(fjz1,tz);
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             r12              = _mm_mul_ps(rsq12,rinv12);
 422
 423             /* EWALD ELECTROSTATICS */
 424
 425             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 426             ewrt             = _mm_mul_ps(r12,ewtabscale);
 427             ewitab           = _mm_cvttps_epi32(ewrt);
 428             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 429             ewitab           = _mm_slli_epi32(ewitab,2);
 430             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 431             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 432             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 433             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 434             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 435             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 436             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 437             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 438             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 439
 440             /* Update potential sum for this i atom from the interaction with this j atom. */
 441             velecsum         = _mm_add_ps(velecsum,velec);
 442
 443             fscal            = felec;
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = _mm_mul_ps(fscal,dx12);
 447             ty               = _mm_mul_ps(fscal,dy12);
 448             tz               = _mm_mul_ps(fscal,dz12);
 449
 450             /* Update vectorial force */
 451             fix1             = _mm_add_ps(fix1,tx);
 452             fiy1             = _mm_add_ps(fiy1,ty);
 453             fiz1             = _mm_add_ps(fiz1,tz);
 454
 455             fjx2             = _mm_add_ps(fjx2,tx);
 456             fjy2             = _mm_add_ps(fjy2,ty);
 457             fjz2             = _mm_add_ps(fjz2,tz);
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             r13              = _mm_mul_ps(rsq13,rinv13);
 464
 465             /* EWALD ELECTROSTATICS */
 466
 467             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 468             ewrt             = _mm_mul_ps(r13,ewtabscale);
 469             ewitab           = _mm_cvttps_epi32(ewrt);
 470             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 471             ewitab           = _mm_slli_epi32(ewitab,2);
 472             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 473             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 474             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 475             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 476             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 477             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 478             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 479             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 480             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velecsum         = _mm_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             /* Calculate temporary vectorial force */
 488             tx               = _mm_mul_ps(fscal,dx13);
 489             ty               = _mm_mul_ps(fscal,dy13);
 490             tz               = _mm_mul_ps(fscal,dz13);
 491
 492             /* Update vectorial force */
 493             fix1             = _mm_add_ps(fix1,tx);
 494             fiy1             = _mm_add_ps(fiy1,ty);
 495             fiz1             = _mm_add_ps(fiz1,tz);
 496
 497             fjx3             = _mm_add_ps(fjx3,tx);
 498             fjy3             = _mm_add_ps(fjy3,ty);
 499             fjz3             = _mm_add_ps(fjz3,tz);
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             r21              = _mm_mul_ps(rsq21,rinv21);
 506
 507             /* EWALD ELECTROSTATICS */
 508
 509             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 510             ewrt             = _mm_mul_ps(r21,ewtabscale);
 511             ewitab           = _mm_cvttps_epi32(ewrt);
 512             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 513             ewitab           = _mm_slli_epi32(ewitab,2);
 514             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 515             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 516             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 517             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 518             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 519             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 520             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 521             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 522             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velecsum         = _mm_add_ps(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_ps(fscal,dx21);
 531             ty               = _mm_mul_ps(fscal,dy21);
 532             tz               = _mm_mul_ps(fscal,dz21);
 533
 534             /* Update vectorial force */
 535             fix2             = _mm_add_ps(fix2,tx);
 536             fiy2             = _mm_add_ps(fiy2,ty);
 537             fiz2             = _mm_add_ps(fiz2,tz);
 538
 539             fjx1             = _mm_add_ps(fjx1,tx);
 540             fjy1             = _mm_add_ps(fjy1,ty);
 541             fjz1             = _mm_add_ps(fjz1,tz);
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             r22              = _mm_mul_ps(rsq22,rinv22);
 548
 549             /* EWALD ELECTROSTATICS */
 550
 551             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 552             ewrt             = _mm_mul_ps(r22,ewtabscale);
 553             ewitab           = _mm_cvttps_epi32(ewrt);
 554             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 555             ewitab           = _mm_slli_epi32(ewitab,2);
 556             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 557             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 558             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 559             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 560             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 561             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 562             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 563             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 564             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velecsum         = _mm_add_ps(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm_mul_ps(fscal,dx22);
 573             ty               = _mm_mul_ps(fscal,dy22);
 574             tz               = _mm_mul_ps(fscal,dz22);
 575
 576             /* Update vectorial force */
 577             fix2             = _mm_add_ps(fix2,tx);
 578             fiy2             = _mm_add_ps(fiy2,ty);
 579             fiz2             = _mm_add_ps(fiz2,tz);
 580
 581             fjx2             = _mm_add_ps(fjx2,tx);
 582             fjy2             = _mm_add_ps(fjy2,ty);
 583             fjz2             = _mm_add_ps(fjz2,tz);
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             r23              = _mm_mul_ps(rsq23,rinv23);
 590
 591             /* EWALD ELECTROSTATICS */
 592
 593             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 594             ewrt             = _mm_mul_ps(r23,ewtabscale);
 595             ewitab           = _mm_cvttps_epi32(ewrt);
 596             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 597             ewitab           = _mm_slli_epi32(ewitab,2);
 598             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 599             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 600             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 601             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 602             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 603             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 604             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 605             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
 606             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
 607
 608             /* Update potential sum for this i atom from the interaction with this j atom. */
 609             velecsum         = _mm_add_ps(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             /* Calculate temporary vectorial force */
 614             tx               = _mm_mul_ps(fscal,dx23);
 615             ty               = _mm_mul_ps(fscal,dy23);
 616             tz               = _mm_mul_ps(fscal,dz23);
 617
 618             /* Update vectorial force */
 619             fix2             = _mm_add_ps(fix2,tx);
 620             fiy2             = _mm_add_ps(fiy2,ty);
 621             fiz2             = _mm_add_ps(fiz2,tz);
 622
 623             fjx3             = _mm_add_ps(fjx3,tx);
 624             fjy3             = _mm_add_ps(fjy3,ty);
 625             fjz3             = _mm_add_ps(fjz3,tz);
 626
 627             /**************************
 628              * CALCULATE INTERACTIONS *
 629              **************************/
 630
 631             r31              = _mm_mul_ps(rsq31,rinv31);
 632
 633             /* EWALD ELECTROSTATICS */
 634
 635             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 636             ewrt             = _mm_mul_ps(r31,ewtabscale);
 637             ewitab           = _mm_cvttps_epi32(ewrt);
 638             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 639             ewitab           = _mm_slli_epi32(ewitab,2);
 640             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 641             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 642             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 643             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 644             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 645             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 646             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 647             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
 648             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
 649
 650             /* Update potential sum for this i atom from the interaction with this j atom. */
 651             velecsum         = _mm_add_ps(velecsum,velec);
 652
 653             fscal            = felec;
 654
 655             /* Calculate temporary vectorial force */
 656             tx               = _mm_mul_ps(fscal,dx31);
 657             ty               = _mm_mul_ps(fscal,dy31);
 658             tz               = _mm_mul_ps(fscal,dz31);
 659
 660             /* Update vectorial force */
 661             fix3             = _mm_add_ps(fix3,tx);
 662             fiy3             = _mm_add_ps(fiy3,ty);
 663             fiz3             = _mm_add_ps(fiz3,tz);
 664
 665             fjx1             = _mm_add_ps(fjx1,tx);
 666             fjy1             = _mm_add_ps(fjy1,ty);
 667             fjz1             = _mm_add_ps(fjz1,tz);
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             r32              = _mm_mul_ps(rsq32,rinv32);
 674
 675             /* EWALD ELECTROSTATICS */
 676
 677             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 678             ewrt             = _mm_mul_ps(r32,ewtabscale);
 679             ewitab           = _mm_cvttps_epi32(ewrt);
 680             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 681             ewitab           = _mm_slli_epi32(ewitab,2);
 682             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 683             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 684             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 685             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 686             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 687             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 688             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 689             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
 690             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
 691
 692             /* Update potential sum for this i atom from the interaction with this j atom. */
 693             velecsum         = _mm_add_ps(velecsum,velec);
 694
 695             fscal            = felec;
 696
 697             /* Calculate temporary vectorial force */
 698             tx               = _mm_mul_ps(fscal,dx32);
 699             ty               = _mm_mul_ps(fscal,dy32);
 700             tz               = _mm_mul_ps(fscal,dz32);
 701
 702             /* Update vectorial force */
 703             fix3             = _mm_add_ps(fix3,tx);
 704             fiy3             = _mm_add_ps(fiy3,ty);
 705             fiz3             = _mm_add_ps(fiz3,tz);
 706
 707             fjx2             = _mm_add_ps(fjx2,tx);
 708             fjy2             = _mm_add_ps(fjy2,ty);
 709             fjz2             = _mm_add_ps(fjz2,tz);
 710
 711             /**************************
 712              * CALCULATE INTERACTIONS *
 713              **************************/
 714
 715             r33              = _mm_mul_ps(rsq33,rinv33);
 716
 717             /* EWALD ELECTROSTATICS */
 718
 719             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 720             ewrt             = _mm_mul_ps(r33,ewtabscale);
 721             ewitab           = _mm_cvttps_epi32(ewrt);
 722             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 723             ewitab           = _mm_slli_epi32(ewitab,2);
 724             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 725             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 726             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 727             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 728             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 729             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 730             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 731             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
 732             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             velecsum         = _mm_add_ps(velecsum,velec);
 736
 737             fscal            = felec;
 738
 739             /* Calculate temporary vectorial force */
 740             tx               = _mm_mul_ps(fscal,dx33);
 741             ty               = _mm_mul_ps(fscal,dy33);
 742             tz               = _mm_mul_ps(fscal,dz33);
 743
 744             /* Update vectorial force */
 745             fix3             = _mm_add_ps(fix3,tx);
 746             fiy3             = _mm_add_ps(fiy3,ty);
 747             fiz3             = _mm_add_ps(fiz3,tz);
 748
 749             fjx3             = _mm_add_ps(fjx3,tx);
 750             fjy3             = _mm_add_ps(fjy3,ty);
 751             fjz3             = _mm_add_ps(fjz3,tz);
 752
 753             fjptrA             = f+j_coord_offsetA;
 754             fjptrB             = f+j_coord_offsetB;
 755             fjptrC             = f+j_coord_offsetC;
 756             fjptrD             = f+j_coord_offsetD;
 757
 758             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 759                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 760                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 761
 762             /* Inner loop uses 423 flops */
 763         }
 764
 765         if(jidx<j_index_end)
 766         {
 767
 768             /* Get j neighbor index, and coordinate index */
 769             jnrlistA         = jjnr[jidx];
 770             jnrlistB         = jjnr[jidx+1];
 771             jnrlistC         = jjnr[jidx+2];
 772             jnrlistD         = jjnr[jidx+3];
 773             /* Sign of each element will be negative for non-real atoms.
 774              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 775              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 776              */
 777             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 778             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 779             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 780             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 781             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 782             j_coord_offsetA  = DIM*jnrA;
 783             j_coord_offsetB  = DIM*jnrB;
 784             j_coord_offsetC  = DIM*jnrC;
 785             j_coord_offsetD  = DIM*jnrD;
 786
 787             /* load j atom coordinates */
 788             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 789                                               x+j_coord_offsetC,x+j_coord_offsetD,
 790                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 791                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 792
 793             /* Calculate displacement vector */
 794             dx00             = _mm_sub_ps(ix0,jx0);
 795             dy00             = _mm_sub_ps(iy0,jy0);
 796             dz00             = _mm_sub_ps(iz0,jz0);
 797             dx11             = _mm_sub_ps(ix1,jx1);
 798             dy11             = _mm_sub_ps(iy1,jy1);
 799             dz11             = _mm_sub_ps(iz1,jz1);
 800             dx12             = _mm_sub_ps(ix1,jx2);
 801             dy12             = _mm_sub_ps(iy1,jy2);
 802             dz12             = _mm_sub_ps(iz1,jz2);
 803             dx13             = _mm_sub_ps(ix1,jx3);
 804             dy13             = _mm_sub_ps(iy1,jy3);
 805             dz13             = _mm_sub_ps(iz1,jz3);
 806             dx21             = _mm_sub_ps(ix2,jx1);
 807             dy21             = _mm_sub_ps(iy2,jy1);
 808             dz21             = _mm_sub_ps(iz2,jz1);
 809             dx22             = _mm_sub_ps(ix2,jx2);
 810             dy22             = _mm_sub_ps(iy2,jy2);
 811             dz22             = _mm_sub_ps(iz2,jz2);
 812             dx23             = _mm_sub_ps(ix2,jx3);
 813             dy23             = _mm_sub_ps(iy2,jy3);
 814             dz23             = _mm_sub_ps(iz2,jz3);
 815             dx31             = _mm_sub_ps(ix3,jx1);
 816             dy31             = _mm_sub_ps(iy3,jy1);
 817             dz31             = _mm_sub_ps(iz3,jz1);
 818             dx32             = _mm_sub_ps(ix3,jx2);
 819             dy32             = _mm_sub_ps(iy3,jy2);
 820             dz32             = _mm_sub_ps(iz3,jz2);
 821             dx33             = _mm_sub_ps(ix3,jx3);
 822             dy33             = _mm_sub_ps(iy3,jy3);
 823             dz33             = _mm_sub_ps(iz3,jz3);
 824
 825             /* Calculate squared distance and things based on it */
 826             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 827             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 828             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 829             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 830             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 831             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 832             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 833             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 834             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 835             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 836
 837             rinv00           = sse41_invsqrt_f(rsq00);
 838             rinv11           = sse41_invsqrt_f(rsq11);
 839             rinv12           = sse41_invsqrt_f(rsq12);
 840             rinv13           = sse41_invsqrt_f(rsq13);
 841             rinv21           = sse41_invsqrt_f(rsq21);
 842             rinv22           = sse41_invsqrt_f(rsq22);
 843             rinv23           = sse41_invsqrt_f(rsq23);
 844             rinv31           = sse41_invsqrt_f(rsq31);
 845             rinv32           = sse41_invsqrt_f(rsq32);
 846             rinv33           = sse41_invsqrt_f(rsq33);
 847
 848             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 849             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 850             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 851             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 852             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 853             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 854             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 855             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 856             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 857             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 858
 859             fjx0             = _mm_setzero_ps();
 860             fjy0             = _mm_setzero_ps();
 861             fjz0             = _mm_setzero_ps();
 862             fjx1             = _mm_setzero_ps();
 863             fjy1             = _mm_setzero_ps();
 864             fjz1             = _mm_setzero_ps();
 865             fjx2             = _mm_setzero_ps();
 866             fjy2             = _mm_setzero_ps();
 867             fjz2             = _mm_setzero_ps();
 868             fjx3             = _mm_setzero_ps();
 869             fjy3             = _mm_setzero_ps();
 870             fjz3             = _mm_setzero_ps();
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             r00              = _mm_mul_ps(rsq00,rinv00);
 877             r00              = _mm_andnot_ps(dummy_mask,r00);
 878
 879             /* Analytical LJ-PME */
 880             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 881             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 882             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 883             exponent         = sse41_exp_f(ewcljrsq);
 884             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 885             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
 886             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 887             vvdw6            = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
 888             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 889             vvdw             = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
 890             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 891             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 895             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 896
 897             fscal            = fvdw;
 898
 899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 900
 901             /* Calculate temporary vectorial force */
 902             tx               = _mm_mul_ps(fscal,dx00);
 903             ty               = _mm_mul_ps(fscal,dy00);
 904             tz               = _mm_mul_ps(fscal,dz00);
 905
 906             /* Update vectorial force */
 907             fix0             = _mm_add_ps(fix0,tx);
 908             fiy0             = _mm_add_ps(fiy0,ty);
 909             fiz0             = _mm_add_ps(fiz0,tz);
 910
 911             fjx0             = _mm_add_ps(fjx0,tx);
 912             fjy0             = _mm_add_ps(fjy0,ty);
 913             fjz0             = _mm_add_ps(fjz0,tz);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             r11              = _mm_mul_ps(rsq11,rinv11);
 920             r11              = _mm_andnot_ps(dummy_mask,r11);
 921
 922             /* EWALD ELECTROSTATICS */
 923
 924             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 925             ewrt             = _mm_mul_ps(r11,ewtabscale);
 926             ewitab           = _mm_cvttps_epi32(ewrt);
 927             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 928             ewitab           = _mm_slli_epi32(ewitab,2);
 929             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 930             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 931             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 932             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 933             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 934             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 935             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 936             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 937             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 938
 939             /* Update potential sum for this i atom from the interaction with this j atom. */
 940             velec            = _mm_andnot_ps(dummy_mask,velec);
 941             velecsum         = _mm_add_ps(velecsum,velec);
 942
 943             fscal            = felec;
 944
 945             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = _mm_mul_ps(fscal,dx11);
 949             ty               = _mm_mul_ps(fscal,dy11);
 950             tz               = _mm_mul_ps(fscal,dz11);
 951
 952             /* Update vectorial force */
 953             fix1             = _mm_add_ps(fix1,tx);
 954             fiy1             = _mm_add_ps(fiy1,ty);
 955             fiz1             = _mm_add_ps(fiz1,tz);
 956
 957             fjx1             = _mm_add_ps(fjx1,tx);
 958             fjy1             = _mm_add_ps(fjy1,ty);
 959             fjz1             = _mm_add_ps(fjz1,tz);
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             r12              = _mm_mul_ps(rsq12,rinv12);
 966             r12              = _mm_andnot_ps(dummy_mask,r12);
 967
 968             /* EWALD ELECTROSTATICS */
 969
 970             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 971             ewrt             = _mm_mul_ps(r12,ewtabscale);
 972             ewitab           = _mm_cvttps_epi32(ewrt);
 973             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 974             ewitab           = _mm_slli_epi32(ewitab,2);
 975             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 976             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 977             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 978             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 979             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 980             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 981             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 982             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 983             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 984
 985             /* Update potential sum for this i atom from the interaction with this j atom. */
 986             velec            = _mm_andnot_ps(dummy_mask,velec);
 987             velecsum         = _mm_add_ps(velecsum,velec);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 992
 993             /* Calculate temporary vectorial force */
 994             tx               = _mm_mul_ps(fscal,dx12);
 995             ty               = _mm_mul_ps(fscal,dy12);
 996             tz               = _mm_mul_ps(fscal,dz12);
 997
 998             /* Update vectorial force */
 999             fix1             = _mm_add_ps(fix1,tx);
1000             fiy1             = _mm_add_ps(fiy1,ty);
1001             fiz1             = _mm_add_ps(fiz1,tz);
1002
1003             fjx2             = _mm_add_ps(fjx2,tx);
1004             fjy2             = _mm_add_ps(fjy2,ty);
1005             fjz2             = _mm_add_ps(fjz2,tz);
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             r13              = _mm_mul_ps(rsq13,rinv13);
1012             r13              = _mm_andnot_ps(dummy_mask,r13);
1013
1014             /* EWALD ELECTROSTATICS */
1015
1016             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1017             ewrt             = _mm_mul_ps(r13,ewtabscale);
1018             ewitab           = _mm_cvttps_epi32(ewrt);
1019             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1020             ewitab           = _mm_slli_epi32(ewitab,2);
1021             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1022             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1023             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1024             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1025             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1026             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1027             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1028             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
1029             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1030
1031             /* Update potential sum for this i atom from the interaction with this j atom. */
1032             velec            = _mm_andnot_ps(dummy_mask,velec);
1033             velecsum         = _mm_add_ps(velecsum,velec);
1034
1035             fscal            = felec;
1036
1037             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = _mm_mul_ps(fscal,dx13);
1041             ty               = _mm_mul_ps(fscal,dy13);
1042             tz               = _mm_mul_ps(fscal,dz13);
1043
1044             /* Update vectorial force */
1045             fix1             = _mm_add_ps(fix1,tx);
1046             fiy1             = _mm_add_ps(fiy1,ty);
1047             fiz1             = _mm_add_ps(fiz1,tz);
1048
1049             fjx3             = _mm_add_ps(fjx3,tx);
1050             fjy3             = _mm_add_ps(fjy3,ty);
1051             fjz3             = _mm_add_ps(fjz3,tz);
1052
1053             /**************************
1054              * CALCULATE INTERACTIONS *
1055              **************************/
1056
1057             r21              = _mm_mul_ps(rsq21,rinv21);
1058             r21              = _mm_andnot_ps(dummy_mask,r21);
1059
1060             /* EWALD ELECTROSTATICS */
1061
1062             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1063             ewrt             = _mm_mul_ps(r21,ewtabscale);
1064             ewitab           = _mm_cvttps_epi32(ewrt);
1065             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1066             ewitab           = _mm_slli_epi32(ewitab,2);
1067             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1068             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1069             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1070             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1071             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1072             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1073             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1074             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1075             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1076
1077             /* Update potential sum for this i atom from the interaction with this j atom. */
1078             velec            = _mm_andnot_ps(dummy_mask,velec);
1079             velecsum         = _mm_add_ps(velecsum,velec);
1080
1081             fscal            = felec;
1082
1083             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = _mm_mul_ps(fscal,dx21);
1087             ty               = _mm_mul_ps(fscal,dy21);
1088             tz               = _mm_mul_ps(fscal,dz21);
1089
1090             /* Update vectorial force */
1091             fix2             = _mm_add_ps(fix2,tx);
1092             fiy2             = _mm_add_ps(fiy2,ty);
1093             fiz2             = _mm_add_ps(fiz2,tz);
1094
1095             fjx1             = _mm_add_ps(fjx1,tx);
1096             fjy1             = _mm_add_ps(fjy1,ty);
1097             fjz1             = _mm_add_ps(fjz1,tz);
1098
1099             /**************************
1100              * CALCULATE INTERACTIONS *
1101              **************************/
1102
1103             r22              = _mm_mul_ps(rsq22,rinv22);
1104             r22              = _mm_andnot_ps(dummy_mask,r22);
1105
1106             /* EWALD ELECTROSTATICS */
1107
1108             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1109             ewrt             = _mm_mul_ps(r22,ewtabscale);
1110             ewitab           = _mm_cvttps_epi32(ewrt);
1111             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1112             ewitab           = _mm_slli_epi32(ewitab,2);
1113             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1114             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1115             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1116             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1117             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1118             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1119             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1120             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1121             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1122
1123             /* Update potential sum for this i atom from the interaction with this j atom. */
1124             velec            = _mm_andnot_ps(dummy_mask,velec);
1125             velecsum         = _mm_add_ps(velecsum,velec);
1126
1127             fscal            = felec;
1128
1129             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1130
1131             /* Calculate temporary vectorial force */
1132             tx               = _mm_mul_ps(fscal,dx22);
1133             ty               = _mm_mul_ps(fscal,dy22);
1134             tz               = _mm_mul_ps(fscal,dz22);
1135
1136             /* Update vectorial force */
1137             fix2             = _mm_add_ps(fix2,tx);
1138             fiy2             = _mm_add_ps(fiy2,ty);
1139             fiz2             = _mm_add_ps(fiz2,tz);
1140
1141             fjx2             = _mm_add_ps(fjx2,tx);
1142             fjy2             = _mm_add_ps(fjy2,ty);
1143             fjz2             = _mm_add_ps(fjz2,tz);
1144
1145             /**************************
1146              * CALCULATE INTERACTIONS *
1147              **************************/
1148
1149             r23              = _mm_mul_ps(rsq23,rinv23);
1150             r23              = _mm_andnot_ps(dummy_mask,r23);
1151
1152             /* EWALD ELECTROSTATICS */
1153
1154             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1155             ewrt             = _mm_mul_ps(r23,ewtabscale);
1156             ewitab           = _mm_cvttps_epi32(ewrt);
1157             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1158             ewitab           = _mm_slli_epi32(ewitab,2);
1159             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1160             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1161             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1162             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1163             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1164             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1165             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1166             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1167             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1168
1169             /* Update potential sum for this i atom from the interaction with this j atom. */
1170             velec            = _mm_andnot_ps(dummy_mask,velec);
1171             velecsum         = _mm_add_ps(velecsum,velec);
1172
1173             fscal            = felec;
1174
1175             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1176
1177             /* Calculate temporary vectorial force */
1178             tx               = _mm_mul_ps(fscal,dx23);
1179             ty               = _mm_mul_ps(fscal,dy23);
1180             tz               = _mm_mul_ps(fscal,dz23);
1181
1182             /* Update vectorial force */
1183             fix2             = _mm_add_ps(fix2,tx);
1184             fiy2             = _mm_add_ps(fiy2,ty);
1185             fiz2             = _mm_add_ps(fiz2,tz);
1186
1187             fjx3             = _mm_add_ps(fjx3,tx);
1188             fjy3             = _mm_add_ps(fjy3,ty);
1189             fjz3             = _mm_add_ps(fjz3,tz);
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             r31              = _mm_mul_ps(rsq31,rinv31);
1196             r31              = _mm_andnot_ps(dummy_mask,r31);
1197
1198             /* EWALD ELECTROSTATICS */
1199
1200             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1201             ewrt             = _mm_mul_ps(r31,ewtabscale);
1202             ewitab           = _mm_cvttps_epi32(ewrt);
1203             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1204             ewitab           = _mm_slli_epi32(ewitab,2);
1205             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1206             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1207             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1208             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1209             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1210             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1211             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1212             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1213             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1214
1215             /* Update potential sum for this i atom from the interaction with this j atom. */
1216             velec            = _mm_andnot_ps(dummy_mask,velec);
1217             velecsum         = _mm_add_ps(velecsum,velec);
1218
1219             fscal            = felec;
1220
1221             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1222
1223             /* Calculate temporary vectorial force */
1224             tx               = _mm_mul_ps(fscal,dx31);
1225             ty               = _mm_mul_ps(fscal,dy31);
1226             tz               = _mm_mul_ps(fscal,dz31);
1227
1228             /* Update vectorial force */
1229             fix3             = _mm_add_ps(fix3,tx);
1230             fiy3             = _mm_add_ps(fiy3,ty);
1231             fiz3             = _mm_add_ps(fiz3,tz);
1232
1233             fjx1             = _mm_add_ps(fjx1,tx);
1234             fjy1             = _mm_add_ps(fjy1,ty);
1235             fjz1             = _mm_add_ps(fjz1,tz);
1236
1237             /**************************
1238              * CALCULATE INTERACTIONS *
1239              **************************/
1240
1241             r32              = _mm_mul_ps(rsq32,rinv32);
1242             r32              = _mm_andnot_ps(dummy_mask,r32);
1243
1244             /* EWALD ELECTROSTATICS */
1245
1246             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1247             ewrt             = _mm_mul_ps(r32,ewtabscale);
1248             ewitab           = _mm_cvttps_epi32(ewrt);
1249             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1250             ewitab           = _mm_slli_epi32(ewitab,2);
1251             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1252             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1253             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1254             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1255             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1256             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1257             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1258             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1259             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1260
1261             /* Update potential sum for this i atom from the interaction with this j atom. */
1262             velec            = _mm_andnot_ps(dummy_mask,velec);
1263             velecsum         = _mm_add_ps(velecsum,velec);
1264
1265             fscal            = felec;
1266
1267             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1268
1269             /* Calculate temporary vectorial force */
1270             tx               = _mm_mul_ps(fscal,dx32);
1271             ty               = _mm_mul_ps(fscal,dy32);
1272             tz               = _mm_mul_ps(fscal,dz32);
1273
1274             /* Update vectorial force */
1275             fix3             = _mm_add_ps(fix3,tx);
1276             fiy3             = _mm_add_ps(fiy3,ty);
1277             fiz3             = _mm_add_ps(fiz3,tz);
1278
1279             fjx2             = _mm_add_ps(fjx2,tx);
1280             fjy2             = _mm_add_ps(fjy2,ty);
1281             fjz2             = _mm_add_ps(fjz2,tz);
1282
1283             /**************************
1284              * CALCULATE INTERACTIONS *
1285              **************************/
1286
1287             r33              = _mm_mul_ps(rsq33,rinv33);
1288             r33              = _mm_andnot_ps(dummy_mask,r33);
1289
1290             /* EWALD ELECTROSTATICS */
1291
1292             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1293             ewrt             = _mm_mul_ps(r33,ewtabscale);
1294             ewitab           = _mm_cvttps_epi32(ewrt);
1295             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1296             ewitab           = _mm_slli_epi32(ewitab,2);
1297             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1298             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1299             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1300             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1301             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1302             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1303             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1304             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1305             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1306
1307             /* Update potential sum for this i atom from the interaction with this j atom. */
1308             velec            = _mm_andnot_ps(dummy_mask,velec);
1309             velecsum         = _mm_add_ps(velecsum,velec);
1310
1311             fscal            = felec;
1312
1313             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1314
1315             /* Calculate temporary vectorial force */
1316             tx               = _mm_mul_ps(fscal,dx33);
1317             ty               = _mm_mul_ps(fscal,dy33);
1318             tz               = _mm_mul_ps(fscal,dz33);
1319
1320             /* Update vectorial force */
1321             fix3             = _mm_add_ps(fix3,tx);
1322             fiy3             = _mm_add_ps(fiy3,ty);
1323             fiz3             = _mm_add_ps(fiz3,tz);
1324
1325             fjx3             = _mm_add_ps(fjx3,tx);
1326             fjy3             = _mm_add_ps(fjy3,ty);
1327             fjz3             = _mm_add_ps(fjz3,tz);
1328
1329             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1330             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1331             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1332             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1333
1334             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1335                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1336                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1337
1338             /* Inner loop uses 433 flops */
1339         }
1340
1341         /* End of innermost loop */
1342
1343         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1344                                               f+i_coord_offset,fshift+i_shift_offset);
1345
1346         ggid                        = gid[iidx];
1347         /* Update potential energies */
1348         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1349         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1350
1351         /* Increment number of inner iterations */
1352         inneriter                  += j_index_end - j_index_start;
1353
1354         /* Outer loop uses 26 flops */
1355     }
1356
1357     /* Increment number of outer iterations */
1358     outeriter        += nri;
1359
1360     /* Update outer/inner flops */
1361
1362     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*433);
1363 }
1364 /*
1365  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse4_1_single
1366  * Electrostatics interaction: Ewald
1367  * VdW interaction:            LJEwald
1368  * Geometry:                   Water4-Water4
1369  * Calculate force/pot:        Force
1370  */
1371 void
1372 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse4_1_single
1373                     (t_nblist                    * gmx_restrict       nlist,
1374                      rvec                        * gmx_restrict          xx,
1375                      rvec                        * gmx_restrict          ff,
1376                      struct t_forcerec           * gmx_restrict          fr,
1377                      t_mdatoms                   * gmx_restrict     mdatoms,
1378                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1379                      t_nrnb                      * gmx_restrict        nrnb)
1380 {
1381     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1382      * just 0 for non-waters.
1383      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1384      * jnr indices corresponding to data put in the four positions in the SIMD register.
1385      */
1386     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1387     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1388     int              jnrA,jnrB,jnrC,jnrD;
1389     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1390     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1391     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1392     real             rcutoff_scalar;
1393     real             *shiftvec,*fshift,*x,*f;
1394     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1395     real             scratch[4*DIM];
1396     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1397     int              vdwioffset0;
1398     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1399     int              vdwioffset1;
1400     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1401     int              vdwioffset2;
1402     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1403     int              vdwioffset3;
1404     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1405     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1406     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1407     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1408     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1409     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1410     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1411     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1412     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1413     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1414     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1415     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1416     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1417     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1418     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1419     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1420     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1421     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1422     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1423     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1424     real             *charge;
1425     int              nvdwtype;
1426     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1427     int              *vdwtype;
1428     real             *vdwparam;
1429     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1430     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1431     __m128           c6grid_00;
1432     __m128           c6grid_11;
1433     __m128           c6grid_12;
1434     __m128           c6grid_13;
1435     __m128           c6grid_21;
1436     __m128           c6grid_22;
1437     __m128           c6grid_23;
1438     __m128           c6grid_31;
1439     __m128           c6grid_32;
1440     __m128           c6grid_33;
1441     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1442     real             *vdwgridparam;
1443     __m128           one_half  = _mm_set1_ps(0.5);
1444     __m128           minus_one = _mm_set1_ps(-1.0);
1445     __m128i          ewitab;
1446     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1447     real             *ewtab;
1448     __m128           dummy_mask,cutoff_mask;
1449     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1450     __m128           one     = _mm_set1_ps(1.0);
1451     __m128           two     = _mm_set1_ps(2.0);
1452     x                = xx[0];
1453     f                = ff[0];
1454
1455     nri              = nlist->nri;
1456     iinr             = nlist->iinr;
1457     jindex           = nlist->jindex;
1458     jjnr             = nlist->jjnr;
1459     shiftidx         = nlist->shift;
1460     gid              = nlist->gid;
1461     shiftvec         = fr->shift_vec[0];
1462     fshift           = fr->fshift[0];
1463     facel            = _mm_set1_ps(fr->ic->epsfac);
1464     charge           = mdatoms->chargeA;
1465     nvdwtype         = fr->ntype;
1466     vdwparam         = fr->nbfp;
1467     vdwtype          = mdatoms->typeA;
1468     vdwgridparam     = fr->ljpme_c6grid;
1469     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
1470     ewclj            = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
1471     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1472
1473     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1474     ewtab            = fr->ic->tabq_coul_F;
1475     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1476     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1477
1478     /* Setup water-specific parameters */
1479     inr              = nlist->iinr[0];
1480     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1481     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1482     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1483     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1484
1485     jq1              = _mm_set1_ps(charge[inr+1]);
1486     jq2              = _mm_set1_ps(charge[inr+2]);
1487     jq3              = _mm_set1_ps(charge[inr+3]);
1488     vdwjidx0A        = 2*vdwtype[inr+0];
1489     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1490     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1491     c6grid_00        = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1492     qq11             = _mm_mul_ps(iq1,jq1);
1493     qq12             = _mm_mul_ps(iq1,jq2);
1494     qq13             = _mm_mul_ps(iq1,jq3);
1495     qq21             = _mm_mul_ps(iq2,jq1);
1496     qq22             = _mm_mul_ps(iq2,jq2);
1497     qq23             = _mm_mul_ps(iq2,jq3);
1498     qq31             = _mm_mul_ps(iq3,jq1);
1499     qq32             = _mm_mul_ps(iq3,jq2);
1500     qq33             = _mm_mul_ps(iq3,jq3);
1501
1502     /* Avoid stupid compiler warnings */
1503     jnrA = jnrB = jnrC = jnrD = 0;
1504     j_coord_offsetA = 0;
1505     j_coord_offsetB = 0;
1506     j_coord_offsetC = 0;
1507     j_coord_offsetD = 0;
1508
1509     outeriter        = 0;
1510     inneriter        = 0;
1511
1512     for(iidx=0;iidx<4*DIM;iidx++)
1513     {
1514         scratch[iidx] = 0.0;
1515     }
1516
1517     /* Start outer loop over neighborlists */
1518     for(iidx=0; iidx<nri; iidx++)
1519     {
1520         /* Load shift vector for this list */
1521         i_shift_offset   = DIM*shiftidx[iidx];
1522
1523         /* Load limits for loop over neighbors */
1524         j_index_start    = jindex[iidx];
1525         j_index_end      = jindex[iidx+1];
1526
1527         /* Get outer coordinate index */
1528         inr              = iinr[iidx];
1529         i_coord_offset   = DIM*inr;
1530
1531         /* Load i particle coords and add shift vector */
1532         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1533                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1534
1535         fix0             = _mm_setzero_ps();
1536         fiy0             = _mm_setzero_ps();
1537         fiz0             = _mm_setzero_ps();
1538         fix1             = _mm_setzero_ps();
1539         fiy1             = _mm_setzero_ps();
1540         fiz1             = _mm_setzero_ps();
1541         fix2             = _mm_setzero_ps();
1542         fiy2             = _mm_setzero_ps();
1543         fiz2             = _mm_setzero_ps();
1544         fix3             = _mm_setzero_ps();
1545         fiy3             = _mm_setzero_ps();
1546         fiz3             = _mm_setzero_ps();
1547
1548         /* Start inner kernel loop */
1549         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1550         {
1551
1552             /* Get j neighbor index, and coordinate index */
1553             jnrA             = jjnr[jidx];
1554             jnrB             = jjnr[jidx+1];
1555             jnrC             = jjnr[jidx+2];
1556             jnrD             = jjnr[jidx+3];
1557             j_coord_offsetA  = DIM*jnrA;
1558             j_coord_offsetB  = DIM*jnrB;
1559             j_coord_offsetC  = DIM*jnrC;
1560             j_coord_offsetD  = DIM*jnrD;
1561
1562             /* load j atom coordinates */
1563             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1564                                               x+j_coord_offsetC,x+j_coord_offsetD,
1565                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1566                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1567
1568             /* Calculate displacement vector */
1569             dx00             = _mm_sub_ps(ix0,jx0);
1570             dy00             = _mm_sub_ps(iy0,jy0);
1571             dz00             = _mm_sub_ps(iz0,jz0);
1572             dx11             = _mm_sub_ps(ix1,jx1);
1573             dy11             = _mm_sub_ps(iy1,jy1);
1574             dz11             = _mm_sub_ps(iz1,jz1);
1575             dx12             = _mm_sub_ps(ix1,jx2);
1576             dy12             = _mm_sub_ps(iy1,jy2);
1577             dz12             = _mm_sub_ps(iz1,jz2);
1578             dx13             = _mm_sub_ps(ix1,jx3);
1579             dy13             = _mm_sub_ps(iy1,jy3);
1580             dz13             = _mm_sub_ps(iz1,jz3);
1581             dx21             = _mm_sub_ps(ix2,jx1);
1582             dy21             = _mm_sub_ps(iy2,jy1);
1583             dz21             = _mm_sub_ps(iz2,jz1);
1584             dx22             = _mm_sub_ps(ix2,jx2);
1585             dy22             = _mm_sub_ps(iy2,jy2);
1586             dz22             = _mm_sub_ps(iz2,jz2);
1587             dx23             = _mm_sub_ps(ix2,jx3);
1588             dy23             = _mm_sub_ps(iy2,jy3);
1589             dz23             = _mm_sub_ps(iz2,jz3);
1590             dx31             = _mm_sub_ps(ix3,jx1);
1591             dy31             = _mm_sub_ps(iy3,jy1);
1592             dz31             = _mm_sub_ps(iz3,jz1);
1593             dx32             = _mm_sub_ps(ix3,jx2);
1594             dy32             = _mm_sub_ps(iy3,jy2);
1595             dz32             = _mm_sub_ps(iz3,jz2);
1596             dx33             = _mm_sub_ps(ix3,jx3);
1597             dy33             = _mm_sub_ps(iy3,jy3);
1598             dz33             = _mm_sub_ps(iz3,jz3);
1599
1600             /* Calculate squared distance and things based on it */
1601             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1602             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1603             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1604             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1605             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1606             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1607             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1608             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1609             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1610             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1611
1612             rinv00           = sse41_invsqrt_f(rsq00);
1613             rinv11           = sse41_invsqrt_f(rsq11);
1614             rinv12           = sse41_invsqrt_f(rsq12);
1615             rinv13           = sse41_invsqrt_f(rsq13);
1616             rinv21           = sse41_invsqrt_f(rsq21);
1617             rinv22           = sse41_invsqrt_f(rsq22);
1618             rinv23           = sse41_invsqrt_f(rsq23);
1619             rinv31           = sse41_invsqrt_f(rsq31);
1620             rinv32           = sse41_invsqrt_f(rsq32);
1621             rinv33           = sse41_invsqrt_f(rsq33);
1622
1623             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1624             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1625             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1626             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1627             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1628             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1629             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1630             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1631             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1632             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1633
1634             fjx0             = _mm_setzero_ps();
1635             fjy0             = _mm_setzero_ps();
1636             fjz0             = _mm_setzero_ps();
1637             fjx1             = _mm_setzero_ps();
1638             fjy1             = _mm_setzero_ps();
1639             fjz1             = _mm_setzero_ps();
1640             fjx2             = _mm_setzero_ps();
1641             fjy2             = _mm_setzero_ps();
1642             fjz2             = _mm_setzero_ps();
1643             fjx3             = _mm_setzero_ps();
1644             fjy3             = _mm_setzero_ps();
1645             fjz3             = _mm_setzero_ps();
1646
1647             /**************************
1648              * CALCULATE INTERACTIONS *
1649              **************************/
1650
1651             r00              = _mm_mul_ps(rsq00,rinv00);
1652
1653             /* Analytical LJ-PME */
1654             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1655             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
1656             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1657             exponent         = sse41_exp_f(ewcljrsq);
1658             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1659             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1660             /* f6A = 6 * C6grid * (1 - poly) */
1661             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1662             /* f6B = C6grid * exponent * beta^6 */
1663             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1664             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1665             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1666
1667             fscal            = fvdw;
1668
1669             /* Calculate temporary vectorial force */
1670             tx               = _mm_mul_ps(fscal,dx00);
1671             ty               = _mm_mul_ps(fscal,dy00);
1672             tz               = _mm_mul_ps(fscal,dz00);
1673
1674             /* Update vectorial force */
1675             fix0             = _mm_add_ps(fix0,tx);
1676             fiy0             = _mm_add_ps(fiy0,ty);
1677             fiz0             = _mm_add_ps(fiz0,tz);
1678
1679             fjx0             = _mm_add_ps(fjx0,tx);
1680             fjy0             = _mm_add_ps(fjy0,ty);
1681             fjz0             = _mm_add_ps(fjz0,tz);
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             r11              = _mm_mul_ps(rsq11,rinv11);
1688
1689             /* EWALD ELECTROSTATICS */
1690
1691             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1692             ewrt             = _mm_mul_ps(r11,ewtabscale);
1693             ewitab           = _mm_cvttps_epi32(ewrt);
1694             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1695             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1696                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1697                                          &ewtabF,&ewtabFn);
1698             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1699             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1700
1701             fscal            = felec;
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm_mul_ps(fscal,dx11);
1705             ty               = _mm_mul_ps(fscal,dy11);
1706             tz               = _mm_mul_ps(fscal,dz11);
1707
1708             /* Update vectorial force */
1709             fix1             = _mm_add_ps(fix1,tx);
1710             fiy1             = _mm_add_ps(fiy1,ty);
1711             fiz1             = _mm_add_ps(fiz1,tz);
1712
1713             fjx1             = _mm_add_ps(fjx1,tx);
1714             fjy1             = _mm_add_ps(fjy1,ty);
1715             fjz1             = _mm_add_ps(fjz1,tz);
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             r12              = _mm_mul_ps(rsq12,rinv12);
1722
1723             /* EWALD ELECTROSTATICS */
1724
1725             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1726             ewrt             = _mm_mul_ps(r12,ewtabscale);
1727             ewitab           = _mm_cvttps_epi32(ewrt);
1728             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1729             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1730                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1731                                          &ewtabF,&ewtabFn);
1732             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1733             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1734
1735             fscal            = felec;
1736
1737             /* Calculate temporary vectorial force */
1738             tx               = _mm_mul_ps(fscal,dx12);
1739             ty               = _mm_mul_ps(fscal,dy12);
1740             tz               = _mm_mul_ps(fscal,dz12);
1741
1742             /* Update vectorial force */
1743             fix1             = _mm_add_ps(fix1,tx);
1744             fiy1             = _mm_add_ps(fiy1,ty);
1745             fiz1             = _mm_add_ps(fiz1,tz);
1746
1747             fjx2             = _mm_add_ps(fjx2,tx);
1748             fjy2             = _mm_add_ps(fjy2,ty);
1749             fjz2             = _mm_add_ps(fjz2,tz);
1750
1751             /**************************
1752              * CALCULATE INTERACTIONS *
1753              **************************/
1754
1755             r13              = _mm_mul_ps(rsq13,rinv13);
1756
1757             /* EWALD ELECTROSTATICS */
1758
1759             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1760             ewrt             = _mm_mul_ps(r13,ewtabscale);
1761             ewitab           = _mm_cvttps_epi32(ewrt);
1762             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1763             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1764                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1765                                          &ewtabF,&ewtabFn);
1766             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1767             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1768
1769             fscal            = felec;
1770
1771             /* Calculate temporary vectorial force */
1772             tx               = _mm_mul_ps(fscal,dx13);
1773             ty               = _mm_mul_ps(fscal,dy13);
1774             tz               = _mm_mul_ps(fscal,dz13);
1775
1776             /* Update vectorial force */
1777             fix1             = _mm_add_ps(fix1,tx);
1778             fiy1             = _mm_add_ps(fiy1,ty);
1779             fiz1             = _mm_add_ps(fiz1,tz);
1780
1781             fjx3             = _mm_add_ps(fjx3,tx);
1782             fjy3             = _mm_add_ps(fjy3,ty);
1783             fjz3             = _mm_add_ps(fjz3,tz);
1784
1785             /**************************
1786              * CALCULATE INTERACTIONS *
1787              **************************/
1788
1789             r21              = _mm_mul_ps(rsq21,rinv21);
1790
1791             /* EWALD ELECTROSTATICS */
1792
1793             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1794             ewrt             = _mm_mul_ps(r21,ewtabscale);
1795             ewitab           = _mm_cvttps_epi32(ewrt);
1796             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1797             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1798                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1799                                          &ewtabF,&ewtabFn);
1800             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1801             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1802
1803             fscal            = felec;
1804
1805             /* Calculate temporary vectorial force */
1806             tx               = _mm_mul_ps(fscal,dx21);
1807             ty               = _mm_mul_ps(fscal,dy21);
1808             tz               = _mm_mul_ps(fscal,dz21);
1809
1810             /* Update vectorial force */
1811             fix2             = _mm_add_ps(fix2,tx);
1812             fiy2             = _mm_add_ps(fiy2,ty);
1813             fiz2             = _mm_add_ps(fiz2,tz);
1814
1815             fjx1             = _mm_add_ps(fjx1,tx);
1816             fjy1             = _mm_add_ps(fjy1,ty);
1817             fjz1             = _mm_add_ps(fjz1,tz);
1818
1819             /**************************
1820              * CALCULATE INTERACTIONS *
1821              **************************/
1822
1823             r22              = _mm_mul_ps(rsq22,rinv22);
1824
1825             /* EWALD ELECTROSTATICS */
1826
1827             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828             ewrt             = _mm_mul_ps(r22,ewtabscale);
1829             ewitab           = _mm_cvttps_epi32(ewrt);
1830             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1831             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1832                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1833                                          &ewtabF,&ewtabFn);
1834             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1835             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1836
1837             fscal            = felec;
1838
1839             /* Calculate temporary vectorial force */
1840             tx               = _mm_mul_ps(fscal,dx22);
1841             ty               = _mm_mul_ps(fscal,dy22);
1842             tz               = _mm_mul_ps(fscal,dz22);
1843
1844             /* Update vectorial force */
1845             fix2             = _mm_add_ps(fix2,tx);
1846             fiy2             = _mm_add_ps(fiy2,ty);
1847             fiz2             = _mm_add_ps(fiz2,tz);
1848
1849             fjx2             = _mm_add_ps(fjx2,tx);
1850             fjy2             = _mm_add_ps(fjy2,ty);
1851             fjz2             = _mm_add_ps(fjz2,tz);
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             r23              = _mm_mul_ps(rsq23,rinv23);
1858
1859             /* EWALD ELECTROSTATICS */
1860
1861             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1862             ewrt             = _mm_mul_ps(r23,ewtabscale);
1863             ewitab           = _mm_cvttps_epi32(ewrt);
1864             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1865             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1866                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1867                                          &ewtabF,&ewtabFn);
1868             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1869             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1870
1871             fscal            = felec;
1872
1873             /* Calculate temporary vectorial force */
1874             tx               = _mm_mul_ps(fscal,dx23);
1875             ty               = _mm_mul_ps(fscal,dy23);
1876             tz               = _mm_mul_ps(fscal,dz23);
1877
1878             /* Update vectorial force */
1879             fix2             = _mm_add_ps(fix2,tx);
1880             fiy2             = _mm_add_ps(fiy2,ty);
1881             fiz2             = _mm_add_ps(fiz2,tz);
1882
1883             fjx3             = _mm_add_ps(fjx3,tx);
1884             fjy3             = _mm_add_ps(fjy3,ty);
1885             fjz3             = _mm_add_ps(fjz3,tz);
1886
1887             /**************************
1888              * CALCULATE INTERACTIONS *
1889              **************************/
1890
1891             r31              = _mm_mul_ps(rsq31,rinv31);
1892
1893             /* EWALD ELECTROSTATICS */
1894
1895             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1896             ewrt             = _mm_mul_ps(r31,ewtabscale);
1897             ewitab           = _mm_cvttps_epi32(ewrt);
1898             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1899             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1900                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1901                                          &ewtabF,&ewtabFn);
1902             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1903             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1904
1905             fscal            = felec;
1906
1907             /* Calculate temporary vectorial force */
1908             tx               = _mm_mul_ps(fscal,dx31);
1909             ty               = _mm_mul_ps(fscal,dy31);
1910             tz               = _mm_mul_ps(fscal,dz31);
1911
1912             /* Update vectorial force */
1913             fix3             = _mm_add_ps(fix3,tx);
1914             fiy3             = _mm_add_ps(fiy3,ty);
1915             fiz3             = _mm_add_ps(fiz3,tz);
1916
1917             fjx1             = _mm_add_ps(fjx1,tx);
1918             fjy1             = _mm_add_ps(fjy1,ty);
1919             fjz1             = _mm_add_ps(fjz1,tz);
1920
1921             /**************************
1922              * CALCULATE INTERACTIONS *
1923              **************************/
1924
1925             r32              = _mm_mul_ps(rsq32,rinv32);
1926
1927             /* EWALD ELECTROSTATICS */
1928
1929             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1930             ewrt             = _mm_mul_ps(r32,ewtabscale);
1931             ewitab           = _mm_cvttps_epi32(ewrt);
1932             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1933             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1934                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1935                                          &ewtabF,&ewtabFn);
1936             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1937             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1938
1939             fscal            = felec;
1940
1941             /* Calculate temporary vectorial force */
1942             tx               = _mm_mul_ps(fscal,dx32);
1943             ty               = _mm_mul_ps(fscal,dy32);
1944             tz               = _mm_mul_ps(fscal,dz32);
1945
1946             /* Update vectorial force */
1947             fix3             = _mm_add_ps(fix3,tx);
1948             fiy3             = _mm_add_ps(fiy3,ty);
1949             fiz3             = _mm_add_ps(fiz3,tz);
1950
1951             fjx2             = _mm_add_ps(fjx2,tx);
1952             fjy2             = _mm_add_ps(fjy2,ty);
1953             fjz2             = _mm_add_ps(fjz2,tz);
1954
1955             /**************************
1956              * CALCULATE INTERACTIONS *
1957              **************************/
1958
1959             r33              = _mm_mul_ps(rsq33,rinv33);
1960
1961             /* EWALD ELECTROSTATICS */
1962
1963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1964             ewrt             = _mm_mul_ps(r33,ewtabscale);
1965             ewitab           = _mm_cvttps_epi32(ewrt);
1966             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1967             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1968                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1969                                          &ewtabF,&ewtabFn);
1970             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1971             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1972
1973             fscal            = felec;
1974
1975             /* Calculate temporary vectorial force */
1976             tx               = _mm_mul_ps(fscal,dx33);
1977             ty               = _mm_mul_ps(fscal,dy33);
1978             tz               = _mm_mul_ps(fscal,dz33);
1979
1980             /* Update vectorial force */
1981             fix3             = _mm_add_ps(fix3,tx);
1982             fiy3             = _mm_add_ps(fiy3,ty);
1983             fiz3             = _mm_add_ps(fiz3,tz);
1984
1985             fjx3             = _mm_add_ps(fjx3,tx);
1986             fjy3             = _mm_add_ps(fjy3,ty);
1987             fjz3             = _mm_add_ps(fjz3,tz);
1988
1989             fjptrA             = f+j_coord_offsetA;
1990             fjptrB             = f+j_coord_offsetB;
1991             fjptrC             = f+j_coord_offsetC;
1992             fjptrD             = f+j_coord_offsetD;
1993
1994             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1995                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1996                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1997
1998             /* Inner loop uses 373 flops */
1999         }
2000
2001         if(jidx<j_index_end)
2002         {
2003
2004             /* Get j neighbor index, and coordinate index */
2005             jnrlistA         = jjnr[jidx];
2006             jnrlistB         = jjnr[jidx+1];
2007             jnrlistC         = jjnr[jidx+2];
2008             jnrlistD         = jjnr[jidx+3];
2009             /* Sign of each element will be negative for non-real atoms.
2010              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2011              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2012              */
2013             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2014             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2015             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2016             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2017             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2018             j_coord_offsetA  = DIM*jnrA;
2019             j_coord_offsetB  = DIM*jnrB;
2020             j_coord_offsetC  = DIM*jnrC;
2021             j_coord_offsetD  = DIM*jnrD;
2022
2023             /* load j atom coordinates */
2024             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2025                                               x+j_coord_offsetC,x+j_coord_offsetD,
2026                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2027                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2028
2029             /* Calculate displacement vector */
2030             dx00             = _mm_sub_ps(ix0,jx0);
2031             dy00             = _mm_sub_ps(iy0,jy0);
2032             dz00             = _mm_sub_ps(iz0,jz0);
2033             dx11             = _mm_sub_ps(ix1,jx1);
2034             dy11             = _mm_sub_ps(iy1,jy1);
2035             dz11             = _mm_sub_ps(iz1,jz1);
2036             dx12             = _mm_sub_ps(ix1,jx2);
2037             dy12             = _mm_sub_ps(iy1,jy2);
2038             dz12             = _mm_sub_ps(iz1,jz2);
2039             dx13             = _mm_sub_ps(ix1,jx3);
2040             dy13             = _mm_sub_ps(iy1,jy3);
2041             dz13             = _mm_sub_ps(iz1,jz3);
2042             dx21             = _mm_sub_ps(ix2,jx1);
2043             dy21             = _mm_sub_ps(iy2,jy1);
2044             dz21             = _mm_sub_ps(iz2,jz1);
2045             dx22             = _mm_sub_ps(ix2,jx2);
2046             dy22             = _mm_sub_ps(iy2,jy2);
2047             dz22             = _mm_sub_ps(iz2,jz2);
2048             dx23             = _mm_sub_ps(ix2,jx3);
2049             dy23             = _mm_sub_ps(iy2,jy3);
2050             dz23             = _mm_sub_ps(iz2,jz3);
2051             dx31             = _mm_sub_ps(ix3,jx1);
2052             dy31             = _mm_sub_ps(iy3,jy1);
2053             dz31             = _mm_sub_ps(iz3,jz1);
2054             dx32             = _mm_sub_ps(ix3,jx2);
2055             dy32             = _mm_sub_ps(iy3,jy2);
2056             dz32             = _mm_sub_ps(iz3,jz2);
2057             dx33             = _mm_sub_ps(ix3,jx3);
2058             dy33             = _mm_sub_ps(iy3,jy3);
2059             dz33             = _mm_sub_ps(iz3,jz3);
2060
2061             /* Calculate squared distance and things based on it */
2062             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2063             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2064             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2065             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2066             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2067             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2068             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2069             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2070             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2071             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2072
2073             rinv00           = sse41_invsqrt_f(rsq00);
2074             rinv11           = sse41_invsqrt_f(rsq11);
2075             rinv12           = sse41_invsqrt_f(rsq12);
2076             rinv13           = sse41_invsqrt_f(rsq13);
2077             rinv21           = sse41_invsqrt_f(rsq21);
2078             rinv22           = sse41_invsqrt_f(rsq22);
2079             rinv23           = sse41_invsqrt_f(rsq23);
2080             rinv31           = sse41_invsqrt_f(rsq31);
2081             rinv32           = sse41_invsqrt_f(rsq32);
2082             rinv33           = sse41_invsqrt_f(rsq33);
2083
2084             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
2085             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2086             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2087             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
2088             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2089             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2090             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
2091             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
2092             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
2093             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
2094
2095             fjx0             = _mm_setzero_ps();
2096             fjy0             = _mm_setzero_ps();
2097             fjz0             = _mm_setzero_ps();
2098             fjx1             = _mm_setzero_ps();
2099             fjy1             = _mm_setzero_ps();
2100             fjz1             = _mm_setzero_ps();
2101             fjx2             = _mm_setzero_ps();
2102             fjy2             = _mm_setzero_ps();
2103             fjz2             = _mm_setzero_ps();
2104             fjx3             = _mm_setzero_ps();
2105             fjy3             = _mm_setzero_ps();
2106             fjz3             = _mm_setzero_ps();
2107
2108             /**************************
2109              * CALCULATE INTERACTIONS *
2110              **************************/
2111
2112             r00              = _mm_mul_ps(rsq00,rinv00);
2113             r00              = _mm_andnot_ps(dummy_mask,r00);
2114
2115             /* Analytical LJ-PME */
2116             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2117             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
2118             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
2119             exponent         = sse41_exp_f(ewcljrsq);
2120             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2121             poly             = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
2122             /* f6A = 6 * C6grid * (1 - poly) */
2123             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
2124             /* f6B = C6grid * exponent * beta^6 */
2125             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
2126             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2127             fvdw              = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2128
2129             fscal            = fvdw;
2130
2131             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2132
2133             /* Calculate temporary vectorial force */
2134             tx               = _mm_mul_ps(fscal,dx00);
2135             ty               = _mm_mul_ps(fscal,dy00);
2136             tz               = _mm_mul_ps(fscal,dz00);
2137
2138             /* Update vectorial force */
2139             fix0             = _mm_add_ps(fix0,tx);
2140             fiy0             = _mm_add_ps(fiy0,ty);
2141             fiz0             = _mm_add_ps(fiz0,tz);
2142
2143             fjx0             = _mm_add_ps(fjx0,tx);
2144             fjy0             = _mm_add_ps(fjy0,ty);
2145             fjz0             = _mm_add_ps(fjz0,tz);
2146
2147             /**************************
2148              * CALCULATE INTERACTIONS *
2149              **************************/
2150
2151             r11              = _mm_mul_ps(rsq11,rinv11);
2152             r11              = _mm_andnot_ps(dummy_mask,r11);
2153
2154             /* EWALD ELECTROSTATICS */
2155
2156             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2157             ewrt             = _mm_mul_ps(r11,ewtabscale);
2158             ewitab           = _mm_cvttps_epi32(ewrt);
2159             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2160             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2161                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2162                                          &ewtabF,&ewtabFn);
2163             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2164             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2165
2166             fscal            = felec;
2167
2168             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2169
2170             /* Calculate temporary vectorial force */
2171             tx               = _mm_mul_ps(fscal,dx11);
2172             ty               = _mm_mul_ps(fscal,dy11);
2173             tz               = _mm_mul_ps(fscal,dz11);
2174
2175             /* Update vectorial force */
2176             fix1             = _mm_add_ps(fix1,tx);
2177             fiy1             = _mm_add_ps(fiy1,ty);
2178             fiz1             = _mm_add_ps(fiz1,tz);
2179
2180             fjx1             = _mm_add_ps(fjx1,tx);
2181             fjy1             = _mm_add_ps(fjy1,ty);
2182             fjz1             = _mm_add_ps(fjz1,tz);
2183
2184             /**************************
2185              * CALCULATE INTERACTIONS *
2186              **************************/
2187
2188             r12              = _mm_mul_ps(rsq12,rinv12);
2189             r12              = _mm_andnot_ps(dummy_mask,r12);
2190
2191             /* EWALD ELECTROSTATICS */
2192
2193             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2194             ewrt             = _mm_mul_ps(r12,ewtabscale);
2195             ewitab           = _mm_cvttps_epi32(ewrt);
2196             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2197             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2198                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2199                                          &ewtabF,&ewtabFn);
2200             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2201             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2202
2203             fscal            = felec;
2204
2205             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2206
2207             /* Calculate temporary vectorial force */
2208             tx               = _mm_mul_ps(fscal,dx12);
2209             ty               = _mm_mul_ps(fscal,dy12);
2210             tz               = _mm_mul_ps(fscal,dz12);
2211
2212             /* Update vectorial force */
2213             fix1             = _mm_add_ps(fix1,tx);
2214             fiy1             = _mm_add_ps(fiy1,ty);
2215             fiz1             = _mm_add_ps(fiz1,tz);
2216
2217             fjx2             = _mm_add_ps(fjx2,tx);
2218             fjy2             = _mm_add_ps(fjy2,ty);
2219             fjz2             = _mm_add_ps(fjz2,tz);
2220
2221             /**************************
2222              * CALCULATE INTERACTIONS *
2223              **************************/
2224
2225             r13              = _mm_mul_ps(rsq13,rinv13);
2226             r13              = _mm_andnot_ps(dummy_mask,r13);
2227
2228             /* EWALD ELECTROSTATICS */
2229
2230             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2231             ewrt             = _mm_mul_ps(r13,ewtabscale);
2232             ewitab           = _mm_cvttps_epi32(ewrt);
2233             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2234             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2235                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2236                                          &ewtabF,&ewtabFn);
2237             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2238             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2239
2240             fscal            = felec;
2241
2242             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2243
2244             /* Calculate temporary vectorial force */
2245             tx               = _mm_mul_ps(fscal,dx13);
2246             ty               = _mm_mul_ps(fscal,dy13);
2247             tz               = _mm_mul_ps(fscal,dz13);
2248
2249             /* Update vectorial force */
2250             fix1             = _mm_add_ps(fix1,tx);
2251             fiy1             = _mm_add_ps(fiy1,ty);
2252             fiz1             = _mm_add_ps(fiz1,tz);
2253
2254             fjx3             = _mm_add_ps(fjx3,tx);
2255             fjy3             = _mm_add_ps(fjy3,ty);
2256             fjz3             = _mm_add_ps(fjz3,tz);
2257
2258             /**************************
2259              * CALCULATE INTERACTIONS *
2260              **************************/
2261
2262             r21              = _mm_mul_ps(rsq21,rinv21);
2263             r21              = _mm_andnot_ps(dummy_mask,r21);
2264
2265             /* EWALD ELECTROSTATICS */
2266
2267             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2268             ewrt             = _mm_mul_ps(r21,ewtabscale);
2269             ewitab           = _mm_cvttps_epi32(ewrt);
2270             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2271             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2272                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2273                                          &ewtabF,&ewtabFn);
2274             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2275             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2276
2277             fscal            = felec;
2278
2279             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2280
2281             /* Calculate temporary vectorial force */
2282             tx               = _mm_mul_ps(fscal,dx21);
2283             ty               = _mm_mul_ps(fscal,dy21);
2284             tz               = _mm_mul_ps(fscal,dz21);
2285
2286             /* Update vectorial force */
2287             fix2             = _mm_add_ps(fix2,tx);
2288             fiy2             = _mm_add_ps(fiy2,ty);
2289             fiz2             = _mm_add_ps(fiz2,tz);
2290
2291             fjx1             = _mm_add_ps(fjx1,tx);
2292             fjy1             = _mm_add_ps(fjy1,ty);
2293             fjz1             = _mm_add_ps(fjz1,tz);
2294
2295             /**************************
2296              * CALCULATE INTERACTIONS *
2297              **************************/
2298
2299             r22              = _mm_mul_ps(rsq22,rinv22);
2300             r22              = _mm_andnot_ps(dummy_mask,r22);
2301
2302             /* EWALD ELECTROSTATICS */
2303
2304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2305             ewrt             = _mm_mul_ps(r22,ewtabscale);
2306             ewitab           = _mm_cvttps_epi32(ewrt);
2307             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2308             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2309                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2310                                          &ewtabF,&ewtabFn);
2311             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2312             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2313
2314             fscal            = felec;
2315
2316             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2317
2318             /* Calculate temporary vectorial force */
2319             tx               = _mm_mul_ps(fscal,dx22);
2320             ty               = _mm_mul_ps(fscal,dy22);
2321             tz               = _mm_mul_ps(fscal,dz22);
2322
2323             /* Update vectorial force */
2324             fix2             = _mm_add_ps(fix2,tx);
2325             fiy2             = _mm_add_ps(fiy2,ty);
2326             fiz2             = _mm_add_ps(fiz2,tz);
2327
2328             fjx2             = _mm_add_ps(fjx2,tx);
2329             fjy2             = _mm_add_ps(fjy2,ty);
2330             fjz2             = _mm_add_ps(fjz2,tz);
2331
2332             /**************************
2333              * CALCULATE INTERACTIONS *
2334              **************************/
2335
2336             r23              = _mm_mul_ps(rsq23,rinv23);
2337             r23              = _mm_andnot_ps(dummy_mask,r23);
2338
2339             /* EWALD ELECTROSTATICS */
2340
2341             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2342             ewrt             = _mm_mul_ps(r23,ewtabscale);
2343             ewitab           = _mm_cvttps_epi32(ewrt);
2344             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2345             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2346                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2347                                          &ewtabF,&ewtabFn);
2348             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2349             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2350
2351             fscal            = felec;
2352
2353             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2354
2355             /* Calculate temporary vectorial force */
2356             tx               = _mm_mul_ps(fscal,dx23);
2357             ty               = _mm_mul_ps(fscal,dy23);
2358             tz               = _mm_mul_ps(fscal,dz23);
2359
2360             /* Update vectorial force */
2361             fix2             = _mm_add_ps(fix2,tx);
2362             fiy2             = _mm_add_ps(fiy2,ty);
2363             fiz2             = _mm_add_ps(fiz2,tz);
2364
2365             fjx3             = _mm_add_ps(fjx3,tx);
2366             fjy3             = _mm_add_ps(fjy3,ty);
2367             fjz3             = _mm_add_ps(fjz3,tz);
2368
2369             /**************************
2370              * CALCULATE INTERACTIONS *
2371              **************************/
2372
2373             r31              = _mm_mul_ps(rsq31,rinv31);
2374             r31              = _mm_andnot_ps(dummy_mask,r31);
2375
2376             /* EWALD ELECTROSTATICS */
2377
2378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2379             ewrt             = _mm_mul_ps(r31,ewtabscale);
2380             ewitab           = _mm_cvttps_epi32(ewrt);
2381             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2382             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2383                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2384                                          &ewtabF,&ewtabFn);
2385             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2386             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2387
2388             fscal            = felec;
2389
2390             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2391
2392             /* Calculate temporary vectorial force */
2393             tx               = _mm_mul_ps(fscal,dx31);
2394             ty               = _mm_mul_ps(fscal,dy31);
2395             tz               = _mm_mul_ps(fscal,dz31);
2396
2397             /* Update vectorial force */
2398             fix3             = _mm_add_ps(fix3,tx);
2399             fiy3             = _mm_add_ps(fiy3,ty);
2400             fiz3             = _mm_add_ps(fiz3,tz);
2401
2402             fjx1             = _mm_add_ps(fjx1,tx);
2403             fjy1             = _mm_add_ps(fjy1,ty);
2404             fjz1             = _mm_add_ps(fjz1,tz);
2405
2406             /**************************
2407              * CALCULATE INTERACTIONS *
2408              **************************/
2409
2410             r32              = _mm_mul_ps(rsq32,rinv32);
2411             r32              = _mm_andnot_ps(dummy_mask,r32);
2412
2413             /* EWALD ELECTROSTATICS */
2414
2415             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2416             ewrt             = _mm_mul_ps(r32,ewtabscale);
2417             ewitab           = _mm_cvttps_epi32(ewrt);
2418             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2419             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2420                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2421                                          &ewtabF,&ewtabFn);
2422             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2423             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2424
2425             fscal            = felec;
2426
2427             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2428
2429             /* Calculate temporary vectorial force */
2430             tx               = _mm_mul_ps(fscal,dx32);
2431             ty               = _mm_mul_ps(fscal,dy32);
2432             tz               = _mm_mul_ps(fscal,dz32);
2433
2434             /* Update vectorial force */
2435             fix3             = _mm_add_ps(fix3,tx);
2436             fiy3             = _mm_add_ps(fiy3,ty);
2437             fiz3             = _mm_add_ps(fiz3,tz);
2438
2439             fjx2             = _mm_add_ps(fjx2,tx);
2440             fjy2             = _mm_add_ps(fjy2,ty);
2441             fjz2             = _mm_add_ps(fjz2,tz);
2442
2443             /**************************
2444              * CALCULATE INTERACTIONS *
2445              **************************/
2446
2447             r33              = _mm_mul_ps(rsq33,rinv33);
2448             r33              = _mm_andnot_ps(dummy_mask,r33);
2449
2450             /* EWALD ELECTROSTATICS */
2451
2452             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2453             ewrt             = _mm_mul_ps(r33,ewtabscale);
2454             ewitab           = _mm_cvttps_epi32(ewrt);
2455             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2456             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2457                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2458                                          &ewtabF,&ewtabFn);
2459             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2460             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2461
2462             fscal            = felec;
2463
2464             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2465
2466             /* Calculate temporary vectorial force */
2467             tx               = _mm_mul_ps(fscal,dx33);
2468             ty               = _mm_mul_ps(fscal,dy33);
2469             tz               = _mm_mul_ps(fscal,dz33);
2470
2471             /* Update vectorial force */
2472             fix3             = _mm_add_ps(fix3,tx);
2473             fiy3             = _mm_add_ps(fiy3,ty);
2474             fiz3             = _mm_add_ps(fiz3,tz);
2475
2476             fjx3             = _mm_add_ps(fjx3,tx);
2477             fjy3             = _mm_add_ps(fjy3,ty);
2478             fjz3             = _mm_add_ps(fjz3,tz);
2479
2480             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2481             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2482             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2483             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2484
2485             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2486                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2487                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2488
2489             /* Inner loop uses 383 flops */
2490         }
2491
2492         /* End of innermost loop */
2493
2494         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2495                                               f+i_coord_offset,fshift+i_shift_offset);
2496
2497         /* Increment number of inner iterations */
2498         inneriter                  += j_index_end - j_index_start;
2499
2500         /* Outer loop uses 24 flops */
2501     }
2502
2503     /* Increment number of outer iterations */
2504     outeriter        += nri;
2505
2506     /* Update outer/inner flops */
2507
2508     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*383);
2509 }