src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  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 sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse2_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     int              vdwjidx3A,vdwjidx3B;
  95     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  96     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 100     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 103     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 104     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 105     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 106     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 113     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 114     __m128i          ewitab;
 115     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 116     real             *ewtab;
 117     __m128d          dummy_mask,cutoff_mask;
 118     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 119     __m128d          one     = _mm_set1_pd(1.0);
 120     __m128d          two     = _mm_set1_pd(2.0);
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = _mm_set1_pd(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 139     ewtab            = fr->ic->tabq_coul_FDV0;
 140     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 141     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 146     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 147     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = _mm_set1_pd(charge[inr+1]);
 151     jq2              = _mm_set1_pd(charge[inr+2]);
 152     jq3              = _mm_set1_pd(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _mm_mul_pd(iq1,jq1);
 157     qq12             = _mm_mul_pd(iq1,jq2);
 158     qq13             = _mm_mul_pd(iq1,jq3);
 159     qq21             = _mm_mul_pd(iq2,jq1);
 160     qq22             = _mm_mul_pd(iq2,jq2);
 161     qq23             = _mm_mul_pd(iq2,jq3);
 162     qq31             = _mm_mul_pd(iq3,jq1);
 163     qq32             = _mm_mul_pd(iq3,jq2);
 164     qq33             = _mm_mul_pd(iq3,jq3);
 165
 166     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 167     rcutoff_scalar   = fr->rcoulomb;
 168     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 169     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 170
 171     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 172     rvdw             = _mm_set1_pd(fr->rvdw);
 173
 174     /* Avoid stupid compiler warnings */
 175     jnrA = jnrB = 0;
 176     j_coord_offsetA = 0;
 177     j_coord_offsetB = 0;
 178
 179     outeriter        = 0;
 180     inneriter        = 0;
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 199
 200         fix0             = _mm_setzero_pd();
 201         fiy0             = _mm_setzero_pd();
 202         fiz0             = _mm_setzero_pd();
 203         fix1             = _mm_setzero_pd();
 204         fiy1             = _mm_setzero_pd();
 205         fiz1             = _mm_setzero_pd();
 206         fix2             = _mm_setzero_pd();
 207         fiy2             = _mm_setzero_pd();
 208         fiz2             = _mm_setzero_pd();
 209         fix3             = _mm_setzero_pd();
 210         fiy3             = _mm_setzero_pd();
 211         fiz3             = _mm_setzero_pd();
 212
 213         /* Reset potential sums */
 214         velecsum         = _mm_setzero_pd();
 215         vvdwsum          = _mm_setzero_pd();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             j_coord_offsetA  = DIM*jnrA;
 225             j_coord_offsetB  = DIM*jnrB;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 230                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm_sub_pd(ix0,jx0);
 234             dy00             = _mm_sub_pd(iy0,jy0);
 235             dz00             = _mm_sub_pd(iz0,jz0);
 236             dx11             = _mm_sub_pd(ix1,jx1);
 237             dy11             = _mm_sub_pd(iy1,jy1);
 238             dz11             = _mm_sub_pd(iz1,jz1);
 239             dx12             = _mm_sub_pd(ix1,jx2);
 240             dy12             = _mm_sub_pd(iy1,jy2);
 241             dz12             = _mm_sub_pd(iz1,jz2);
 242             dx13             = _mm_sub_pd(ix1,jx3);
 243             dy13             = _mm_sub_pd(iy1,jy3);
 244             dz13             = _mm_sub_pd(iz1,jz3);
 245             dx21             = _mm_sub_pd(ix2,jx1);
 246             dy21             = _mm_sub_pd(iy2,jy1);
 247             dz21             = _mm_sub_pd(iz2,jz1);
 248             dx22             = _mm_sub_pd(ix2,jx2);
 249             dy22             = _mm_sub_pd(iy2,jy2);
 250             dz22             = _mm_sub_pd(iz2,jz2);
 251             dx23             = _mm_sub_pd(ix2,jx3);
 252             dy23             = _mm_sub_pd(iy2,jy3);
 253             dz23             = _mm_sub_pd(iz2,jz3);
 254             dx31             = _mm_sub_pd(ix3,jx1);
 255             dy31             = _mm_sub_pd(iy3,jy1);
 256             dz31             = _mm_sub_pd(iz3,jz1);
 257             dx32             = _mm_sub_pd(ix3,jx2);
 258             dy32             = _mm_sub_pd(iy3,jy2);
 259             dz32             = _mm_sub_pd(iz3,jz2);
 260             dx33             = _mm_sub_pd(ix3,jx3);
 261             dy33             = _mm_sub_pd(iy3,jy3);
 262             dz33             = _mm_sub_pd(iz3,jz3);
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 266             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 267             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 268             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 269             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 270             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 271             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 272             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 273             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 274             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 275
 276             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 277             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 278             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 279             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 280             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 281             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 282             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 283             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 284             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 285
 286             rinvsq00         = gmx_mm_inv_pd(rsq00);
 287             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 288             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 289             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 290             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 291             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 292             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 293             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 294             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 295             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 296
 297             fjx0             = _mm_setzero_pd();
 298             fjy0             = _mm_setzero_pd();
 299             fjz0             = _mm_setzero_pd();
 300             fjx1             = _mm_setzero_pd();
 301             fjy1             = _mm_setzero_pd();
 302             fjz1             = _mm_setzero_pd();
 303             fjx2             = _mm_setzero_pd();
 304             fjy2             = _mm_setzero_pd();
 305             fjz2             = _mm_setzero_pd();
 306             fjx3             = _mm_setzero_pd();
 307             fjy3             = _mm_setzero_pd();
 308             fjz3             = _mm_setzero_pd();
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (gmx_mm_any_lt(rsq00,rcutoff2))
 315             {
 316
 317             /* LENNARD-JONES DISPERSION/REPULSION */
 318
 319             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 320             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 321             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 322             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 323                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 324             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 325
 326             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 330             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 331
 332             fscal            = fvdw;
 333
 334             fscal            = _mm_and_pd(fscal,cutoff_mask);
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_pd(fscal,dx00);
 338             ty               = _mm_mul_pd(fscal,dy00);
 339             tz               = _mm_mul_pd(fscal,dz00);
 340
 341             /* Update vectorial force */
 342             fix0             = _mm_add_pd(fix0,tx);
 343             fiy0             = _mm_add_pd(fiy0,ty);
 344             fiz0             = _mm_add_pd(fiz0,tz);
 345
 346             fjx0             = _mm_add_pd(fjx0,tx);
 347             fjy0             = _mm_add_pd(fjy0,ty);
 348             fjz0             = _mm_add_pd(fjz0,tz);
 349
 350             }
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             if (gmx_mm_any_lt(rsq11,rcutoff2))
 357             {
 358
 359             r11              = _mm_mul_pd(rsq11,rinv11);
 360
 361             /* EWALD ELECTROSTATICS */
 362
 363             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 364             ewrt             = _mm_mul_pd(r11,ewtabscale);
 365             ewitab           = _mm_cvttpd_epi32(ewrt);
 366             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 367             ewitab           = _mm_slli_epi32(ewitab,2);
 368             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 369             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 370             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 371             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 372             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 373             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 374             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 375             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 376             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 377             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 378
 379             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velec            = _mm_and_pd(velec,cutoff_mask);
 383             velecsum         = _mm_add_pd(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             fscal            = _mm_and_pd(fscal,cutoff_mask);
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_pd(fscal,dx11);
 391             ty               = _mm_mul_pd(fscal,dy11);
 392             tz               = _mm_mul_pd(fscal,dz11);
 393
 394             /* Update vectorial force */
 395             fix1             = _mm_add_pd(fix1,tx);
 396             fiy1             = _mm_add_pd(fiy1,ty);
 397             fiz1             = _mm_add_pd(fiz1,tz);
 398
 399             fjx1             = _mm_add_pd(fjx1,tx);
 400             fjy1             = _mm_add_pd(fjy1,ty);
 401             fjz1             = _mm_add_pd(fjz1,tz);
 402
 403             }
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             if (gmx_mm_any_lt(rsq12,rcutoff2))
 410             {
 411
 412             r12              = _mm_mul_pd(rsq12,rinv12);
 413
 414             /* EWALD ELECTROSTATICS */
 415
 416             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 417             ewrt             = _mm_mul_pd(r12,ewtabscale);
 418             ewitab           = _mm_cvttpd_epi32(ewrt);
 419             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 420             ewitab           = _mm_slli_epi32(ewitab,2);
 421             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 422             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 423             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 424             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 425             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 426             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 427             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 428             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 429             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 430             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 431
 432             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velec            = _mm_and_pd(velec,cutoff_mask);
 436             velecsum         = _mm_add_pd(velecsum,velec);
 437
 438             fscal            = felec;
 439
 440             fscal            = _mm_and_pd(fscal,cutoff_mask);
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm_mul_pd(fscal,dx12);
 444             ty               = _mm_mul_pd(fscal,dy12);
 445             tz               = _mm_mul_pd(fscal,dz12);
 446
 447             /* Update vectorial force */
 448             fix1             = _mm_add_pd(fix1,tx);
 449             fiy1             = _mm_add_pd(fiy1,ty);
 450             fiz1             = _mm_add_pd(fiz1,tz);
 451
 452             fjx2             = _mm_add_pd(fjx2,tx);
 453             fjy2             = _mm_add_pd(fjy2,ty);
 454             fjz2             = _mm_add_pd(fjz2,tz);
 455
 456             }
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             if (gmx_mm_any_lt(rsq13,rcutoff2))
 463             {
 464
 465             r13              = _mm_mul_pd(rsq13,rinv13);
 466
 467             /* EWALD ELECTROSTATICS */
 468
 469             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 470             ewrt             = _mm_mul_pd(r13,ewtabscale);
 471             ewitab           = _mm_cvttpd_epi32(ewrt);
 472             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 473             ewitab           = _mm_slli_epi32(ewitab,2);
 474             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 475             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 476             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 477             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 478             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 479             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 480             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 481             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 482             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
 483             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 484
 485             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velec            = _mm_and_pd(velec,cutoff_mask);
 489             velecsum         = _mm_add_pd(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             fscal            = _mm_and_pd(fscal,cutoff_mask);
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = _mm_mul_pd(fscal,dx13);
 497             ty               = _mm_mul_pd(fscal,dy13);
 498             tz               = _mm_mul_pd(fscal,dz13);
 499
 500             /* Update vectorial force */
 501             fix1             = _mm_add_pd(fix1,tx);
 502             fiy1             = _mm_add_pd(fiy1,ty);
 503             fiz1             = _mm_add_pd(fiz1,tz);
 504
 505             fjx3             = _mm_add_pd(fjx3,tx);
 506             fjy3             = _mm_add_pd(fjy3,ty);
 507             fjz3             = _mm_add_pd(fjz3,tz);
 508
 509             }
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             if (gmx_mm_any_lt(rsq21,rcutoff2))
 516             {
 517
 518             r21              = _mm_mul_pd(rsq21,rinv21);
 519
 520             /* EWALD ELECTROSTATICS */
 521
 522             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 523             ewrt             = _mm_mul_pd(r21,ewtabscale);
 524             ewitab           = _mm_cvttpd_epi32(ewrt);
 525             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 526             ewitab           = _mm_slli_epi32(ewitab,2);
 527             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 528             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 529             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 530             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 531             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 532             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 533             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 534             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 535             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
 536             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 537
 538             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 539
 540             /* Update potential sum for this i atom from the interaction with this j atom. */
 541             velec            = _mm_and_pd(velec,cutoff_mask);
 542             velecsum         = _mm_add_pd(velecsum,velec);
 543
 544             fscal            = felec;
 545
 546             fscal            = _mm_and_pd(fscal,cutoff_mask);
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = _mm_mul_pd(fscal,dx21);
 550             ty               = _mm_mul_pd(fscal,dy21);
 551             tz               = _mm_mul_pd(fscal,dz21);
 552
 553             /* Update vectorial force */
 554             fix2             = _mm_add_pd(fix2,tx);
 555             fiy2             = _mm_add_pd(fiy2,ty);
 556             fiz2             = _mm_add_pd(fiz2,tz);
 557
 558             fjx1             = _mm_add_pd(fjx1,tx);
 559             fjy1             = _mm_add_pd(fjy1,ty);
 560             fjz1             = _mm_add_pd(fjz1,tz);
 561
 562             }
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             if (gmx_mm_any_lt(rsq22,rcutoff2))
 569             {
 570
 571             r22              = _mm_mul_pd(rsq22,rinv22);
 572
 573             /* EWALD ELECTROSTATICS */
 574
 575             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 576             ewrt             = _mm_mul_pd(r22,ewtabscale);
 577             ewitab           = _mm_cvttpd_epi32(ewrt);
 578             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 579             ewitab           = _mm_slli_epi32(ewitab,2);
 580             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 581             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 582             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 583             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 584             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 585             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 586             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 587             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 588             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
 589             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 590
 591             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 592
 593             /* Update potential sum for this i atom from the interaction with this j atom. */
 594             velec            = _mm_and_pd(velec,cutoff_mask);
 595             velecsum         = _mm_add_pd(velecsum,velec);
 596
 597             fscal            = felec;
 598
 599             fscal            = _mm_and_pd(fscal,cutoff_mask);
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = _mm_mul_pd(fscal,dx22);
 603             ty               = _mm_mul_pd(fscal,dy22);
 604             tz               = _mm_mul_pd(fscal,dz22);
 605
 606             /* Update vectorial force */
 607             fix2             = _mm_add_pd(fix2,tx);
 608             fiy2             = _mm_add_pd(fiy2,ty);
 609             fiz2             = _mm_add_pd(fiz2,tz);
 610
 611             fjx2             = _mm_add_pd(fjx2,tx);
 612             fjy2             = _mm_add_pd(fjy2,ty);
 613             fjz2             = _mm_add_pd(fjz2,tz);
 614
 615             }
 616
 617             /**************************
 618              * CALCULATE INTERACTIONS *
 619              **************************/
 620
 621             if (gmx_mm_any_lt(rsq23,rcutoff2))
 622             {
 623
 624             r23              = _mm_mul_pd(rsq23,rinv23);
 625
 626             /* EWALD ELECTROSTATICS */
 627
 628             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 629             ewrt             = _mm_mul_pd(r23,ewtabscale);
 630             ewitab           = _mm_cvttpd_epi32(ewrt);
 631             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 632             ewitab           = _mm_slli_epi32(ewitab,2);
 633             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 634             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 635             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 636             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 637             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 638             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 639             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 640             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 641             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
 642             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
 643
 644             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
 645
 646             /* Update potential sum for this i atom from the interaction with this j atom. */
 647             velec            = _mm_and_pd(velec,cutoff_mask);
 648             velecsum         = _mm_add_pd(velecsum,velec);
 649
 650             fscal            = felec;
 651
 652             fscal            = _mm_and_pd(fscal,cutoff_mask);
 653
 654             /* Calculate temporary vectorial force */
 655             tx               = _mm_mul_pd(fscal,dx23);
 656             ty               = _mm_mul_pd(fscal,dy23);
 657             tz               = _mm_mul_pd(fscal,dz23);
 658
 659             /* Update vectorial force */
 660             fix2             = _mm_add_pd(fix2,tx);
 661             fiy2             = _mm_add_pd(fiy2,ty);
 662             fiz2             = _mm_add_pd(fiz2,tz);
 663
 664             fjx3             = _mm_add_pd(fjx3,tx);
 665             fjy3             = _mm_add_pd(fjy3,ty);
 666             fjz3             = _mm_add_pd(fjz3,tz);
 667
 668             }
 669
 670             /**************************
 671              * CALCULATE INTERACTIONS *
 672              **************************/
 673
 674             if (gmx_mm_any_lt(rsq31,rcutoff2))
 675             {
 676
 677             r31              = _mm_mul_pd(rsq31,rinv31);
 678
 679             /* EWALD ELECTROSTATICS */
 680
 681             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 682             ewrt             = _mm_mul_pd(r31,ewtabscale);
 683             ewitab           = _mm_cvttpd_epi32(ewrt);
 684             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 685             ewitab           = _mm_slli_epi32(ewitab,2);
 686             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 687             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 688             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 689             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 690             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 691             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 692             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 693             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 694             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
 695             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
 696
 697             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velec            = _mm_and_pd(velec,cutoff_mask);
 701             velecsum         = _mm_add_pd(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_and_pd(fscal,cutoff_mask);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_pd(fscal,dx31);
 709             ty               = _mm_mul_pd(fscal,dy31);
 710             tz               = _mm_mul_pd(fscal,dz31);
 711
 712             /* Update vectorial force */
 713             fix3             = _mm_add_pd(fix3,tx);
 714             fiy3             = _mm_add_pd(fiy3,ty);
 715             fiz3             = _mm_add_pd(fiz3,tz);
 716
 717             fjx1             = _mm_add_pd(fjx1,tx);
 718             fjy1             = _mm_add_pd(fjy1,ty);
 719             fjz1             = _mm_add_pd(fjz1,tz);
 720
 721             }
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             if (gmx_mm_any_lt(rsq32,rcutoff2))
 728             {
 729
 730             r32              = _mm_mul_pd(rsq32,rinv32);
 731
 732             /* EWALD ELECTROSTATICS */
 733
 734             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 735             ewrt             = _mm_mul_pd(r32,ewtabscale);
 736             ewitab           = _mm_cvttpd_epi32(ewrt);
 737             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 738             ewitab           = _mm_slli_epi32(ewitab,2);
 739             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 740             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 741             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 742             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 743             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 744             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 745             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 746             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 747             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
 748             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
 749
 750             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
 751
 752             /* Update potential sum for this i atom from the interaction with this j atom. */
 753             velec            = _mm_and_pd(velec,cutoff_mask);
 754             velecsum         = _mm_add_pd(velecsum,velec);
 755
 756             fscal            = felec;
 757
 758             fscal            = _mm_and_pd(fscal,cutoff_mask);
 759
 760             /* Calculate temporary vectorial force */
 761             tx               = _mm_mul_pd(fscal,dx32);
 762             ty               = _mm_mul_pd(fscal,dy32);
 763             tz               = _mm_mul_pd(fscal,dz32);
 764
 765             /* Update vectorial force */
 766             fix3             = _mm_add_pd(fix3,tx);
 767             fiy3             = _mm_add_pd(fiy3,ty);
 768             fiz3             = _mm_add_pd(fiz3,tz);
 769
 770             fjx2             = _mm_add_pd(fjx2,tx);
 771             fjy2             = _mm_add_pd(fjy2,ty);
 772             fjz2             = _mm_add_pd(fjz2,tz);
 773
 774             }
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             if (gmx_mm_any_lt(rsq33,rcutoff2))
 781             {
 782
 783             r33              = _mm_mul_pd(rsq33,rinv33);
 784
 785             /* EWALD ELECTROSTATICS */
 786
 787             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 788             ewrt             = _mm_mul_pd(r33,ewtabscale);
 789             ewitab           = _mm_cvttpd_epi32(ewrt);
 790             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 791             ewitab           = _mm_slli_epi32(ewitab,2);
 792             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 793             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 794             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 795             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 796             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 797             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 798             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 799             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 800             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
 801             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
 802
 803             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _mm_and_pd(velec,cutoff_mask);
 807             velecsum         = _mm_add_pd(velecsum,velec);
 808
 809             fscal            = felec;
 810
 811             fscal            = _mm_and_pd(fscal,cutoff_mask);
 812
 813             /* Calculate temporary vectorial force */
 814             tx               = _mm_mul_pd(fscal,dx33);
 815             ty               = _mm_mul_pd(fscal,dy33);
 816             tz               = _mm_mul_pd(fscal,dz33);
 817
 818             /* Update vectorial force */
 819             fix3             = _mm_add_pd(fix3,tx);
 820             fiy3             = _mm_add_pd(fiy3,ty);
 821             fiz3             = _mm_add_pd(fiz3,tz);
 822
 823             fjx3             = _mm_add_pd(fjx3,tx);
 824             fjy3             = _mm_add_pd(fjy3,ty);
 825             fjz3             = _mm_add_pd(fjz3,tz);
 826
 827             }
 828
 829             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 830
 831             /* Inner loop uses 458 flops */
 832         }
 833
 834         if(jidx<j_index_end)
 835         {
 836
 837             jnrA             = jjnr[jidx];
 838             j_coord_offsetA  = DIM*jnrA;
 839
 840             /* load j atom coordinates */
 841             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 842                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 843                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 844
 845             /* Calculate displacement vector */
 846             dx00             = _mm_sub_pd(ix0,jx0);
 847             dy00             = _mm_sub_pd(iy0,jy0);
 848             dz00             = _mm_sub_pd(iz0,jz0);
 849             dx11             = _mm_sub_pd(ix1,jx1);
 850             dy11             = _mm_sub_pd(iy1,jy1);
 851             dz11             = _mm_sub_pd(iz1,jz1);
 852             dx12             = _mm_sub_pd(ix1,jx2);
 853             dy12             = _mm_sub_pd(iy1,jy2);
 854             dz12             = _mm_sub_pd(iz1,jz2);
 855             dx13             = _mm_sub_pd(ix1,jx3);
 856             dy13             = _mm_sub_pd(iy1,jy3);
 857             dz13             = _mm_sub_pd(iz1,jz3);
 858             dx21             = _mm_sub_pd(ix2,jx1);
 859             dy21             = _mm_sub_pd(iy2,jy1);
 860             dz21             = _mm_sub_pd(iz2,jz1);
 861             dx22             = _mm_sub_pd(ix2,jx2);
 862             dy22             = _mm_sub_pd(iy2,jy2);
 863             dz22             = _mm_sub_pd(iz2,jz2);
 864             dx23             = _mm_sub_pd(ix2,jx3);
 865             dy23             = _mm_sub_pd(iy2,jy3);
 866             dz23             = _mm_sub_pd(iz2,jz3);
 867             dx31             = _mm_sub_pd(ix3,jx1);
 868             dy31             = _mm_sub_pd(iy3,jy1);
 869             dz31             = _mm_sub_pd(iz3,jz1);
 870             dx32             = _mm_sub_pd(ix3,jx2);
 871             dy32             = _mm_sub_pd(iy3,jy2);
 872             dz32             = _mm_sub_pd(iz3,jz2);
 873             dx33             = _mm_sub_pd(ix3,jx3);
 874             dy33             = _mm_sub_pd(iy3,jy3);
 875             dz33             = _mm_sub_pd(iz3,jz3);
 876
 877             /* Calculate squared distance and things based on it */
 878             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 879             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 880             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 881             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 882             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 883             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 884             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 885             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 886             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 887             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 888
 889             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 890             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 891             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 892             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 893             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 894             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 895             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 896             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 897             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 898
 899             rinvsq00         = gmx_mm_inv_pd(rsq00);
 900             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 901             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 902             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 903             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 904             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 905             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 906             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 907             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 908             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 909
 910             fjx0             = _mm_setzero_pd();
 911             fjy0             = _mm_setzero_pd();
 912             fjz0             = _mm_setzero_pd();
 913             fjx1             = _mm_setzero_pd();
 914             fjy1             = _mm_setzero_pd();
 915             fjz1             = _mm_setzero_pd();
 916             fjx2             = _mm_setzero_pd();
 917             fjy2             = _mm_setzero_pd();
 918             fjz2             = _mm_setzero_pd();
 919             fjx3             = _mm_setzero_pd();
 920             fjy3             = _mm_setzero_pd();
 921             fjz3             = _mm_setzero_pd();
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             if (gmx_mm_any_lt(rsq00,rcutoff2))
 928             {
 929
 930             /* LENNARD-JONES DISPERSION/REPULSION */
 931
 932             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 933             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 934             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 935             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 936                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 937             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 938
 939             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 940
 941             /* Update potential sum for this i atom from the interaction with this j atom. */
 942             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 943             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 944             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 945
 946             fscal            = fvdw;
 947
 948             fscal            = _mm_and_pd(fscal,cutoff_mask);
 949
 950             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = _mm_mul_pd(fscal,dx00);
 954             ty               = _mm_mul_pd(fscal,dy00);
 955             tz               = _mm_mul_pd(fscal,dz00);
 956
 957             /* Update vectorial force */
 958             fix0             = _mm_add_pd(fix0,tx);
 959             fiy0             = _mm_add_pd(fiy0,ty);
 960             fiz0             = _mm_add_pd(fiz0,tz);
 961
 962             fjx0             = _mm_add_pd(fjx0,tx);
 963             fjy0             = _mm_add_pd(fjy0,ty);
 964             fjz0             = _mm_add_pd(fjz0,tz);
 965
 966             }
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             if (gmx_mm_any_lt(rsq11,rcutoff2))
 973             {
 974
 975             r11              = _mm_mul_pd(rsq11,rinv11);
 976
 977             /* EWALD ELECTROSTATICS */
 978
 979             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 980             ewrt             = _mm_mul_pd(r11,ewtabscale);
 981             ewitab           = _mm_cvttpd_epi32(ewrt);
 982             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 983             ewitab           = _mm_slli_epi32(ewitab,2);
 984             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 985             ewtabD           = _mm_setzero_pd();
 986             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 987             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 988             ewtabFn          = _mm_setzero_pd();
 989             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 990             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 991             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 992             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 993             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 994
 995             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 996
 997             /* Update potential sum for this i atom from the interaction with this j atom. */
 998             velec            = _mm_and_pd(velec,cutoff_mask);
 999             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1000             velecsum         = _mm_add_pd(velecsum,velec);
1001
1002             fscal            = felec;
1003
1004             fscal            = _mm_and_pd(fscal,cutoff_mask);
1005
1006             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = _mm_mul_pd(fscal,dx11);
1010             ty               = _mm_mul_pd(fscal,dy11);
1011             tz               = _mm_mul_pd(fscal,dz11);
1012
1013             /* Update vectorial force */
1014             fix1             = _mm_add_pd(fix1,tx);
1015             fiy1             = _mm_add_pd(fiy1,ty);
1016             fiz1             = _mm_add_pd(fiz1,tz);
1017
1018             fjx1             = _mm_add_pd(fjx1,tx);
1019             fjy1             = _mm_add_pd(fjy1,ty);
1020             fjz1             = _mm_add_pd(fjz1,tz);
1021
1022             }
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             if (gmx_mm_any_lt(rsq12,rcutoff2))
1029             {
1030
1031             r12              = _mm_mul_pd(rsq12,rinv12);
1032
1033             /* EWALD ELECTROSTATICS */
1034
1035             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1036             ewrt             = _mm_mul_pd(r12,ewtabscale);
1037             ewitab           = _mm_cvttpd_epi32(ewrt);
1038             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1039             ewitab           = _mm_slli_epi32(ewitab,2);
1040             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1041             ewtabD           = _mm_setzero_pd();
1042             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1043             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1044             ewtabFn          = _mm_setzero_pd();
1045             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1046             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1047             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1048             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1049             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1050
1051             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1052
1053             /* Update potential sum for this i atom from the interaction with this j atom. */
1054             velec            = _mm_and_pd(velec,cutoff_mask);
1055             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1056             velecsum         = _mm_add_pd(velecsum,velec);
1057
1058             fscal            = felec;
1059
1060             fscal            = _mm_and_pd(fscal,cutoff_mask);
1061
1062             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = _mm_mul_pd(fscal,dx12);
1066             ty               = _mm_mul_pd(fscal,dy12);
1067             tz               = _mm_mul_pd(fscal,dz12);
1068
1069             /* Update vectorial force */
1070             fix1             = _mm_add_pd(fix1,tx);
1071             fiy1             = _mm_add_pd(fiy1,ty);
1072             fiz1             = _mm_add_pd(fiz1,tz);
1073
1074             fjx2             = _mm_add_pd(fjx2,tx);
1075             fjy2             = _mm_add_pd(fjy2,ty);
1076             fjz2             = _mm_add_pd(fjz2,tz);
1077
1078             }
1079
1080             /**************************
1081              * CALCULATE INTERACTIONS *
1082              **************************/
1083
1084             if (gmx_mm_any_lt(rsq13,rcutoff2))
1085             {
1086
1087             r13              = _mm_mul_pd(rsq13,rinv13);
1088
1089             /* EWALD ELECTROSTATICS */
1090
1091             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092             ewrt             = _mm_mul_pd(r13,ewtabscale);
1093             ewitab           = _mm_cvttpd_epi32(ewrt);
1094             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1095             ewitab           = _mm_slli_epi32(ewitab,2);
1096             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1097             ewtabD           = _mm_setzero_pd();
1098             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1099             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1100             ewtabFn          = _mm_setzero_pd();
1101             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1102             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1103             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1104             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1105             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1106
1107             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1108
1109             /* Update potential sum for this i atom from the interaction with this j atom. */
1110             velec            = _mm_and_pd(velec,cutoff_mask);
1111             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1112             velecsum         = _mm_add_pd(velecsum,velec);
1113
1114             fscal            = felec;
1115
1116             fscal            = _mm_and_pd(fscal,cutoff_mask);
1117
1118             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = _mm_mul_pd(fscal,dx13);
1122             ty               = _mm_mul_pd(fscal,dy13);
1123             tz               = _mm_mul_pd(fscal,dz13);
1124
1125             /* Update vectorial force */
1126             fix1             = _mm_add_pd(fix1,tx);
1127             fiy1             = _mm_add_pd(fiy1,ty);
1128             fiz1             = _mm_add_pd(fiz1,tz);
1129
1130             fjx3             = _mm_add_pd(fjx3,tx);
1131             fjy3             = _mm_add_pd(fjy3,ty);
1132             fjz3             = _mm_add_pd(fjz3,tz);
1133
1134             }
1135
1136             /**************************
1137              * CALCULATE INTERACTIONS *
1138              **************************/
1139
1140             if (gmx_mm_any_lt(rsq21,rcutoff2))
1141             {
1142
1143             r21              = _mm_mul_pd(rsq21,rinv21);
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = _mm_mul_pd(r21,ewtabscale);
1149             ewitab           = _mm_cvttpd_epi32(ewrt);
1150             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1151             ewitab           = _mm_slli_epi32(ewitab,2);
1152             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1153             ewtabD           = _mm_setzero_pd();
1154             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1155             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1156             ewtabFn          = _mm_setzero_pd();
1157             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1158             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1159             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1160             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1161             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1162
1163             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1164
1165             /* Update potential sum for this i atom from the interaction with this j atom. */
1166             velec            = _mm_and_pd(velec,cutoff_mask);
1167             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1168             velecsum         = _mm_add_pd(velecsum,velec);
1169
1170             fscal            = felec;
1171
1172             fscal            = _mm_and_pd(fscal,cutoff_mask);
1173
1174             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = _mm_mul_pd(fscal,dx21);
1178             ty               = _mm_mul_pd(fscal,dy21);
1179             tz               = _mm_mul_pd(fscal,dz21);
1180
1181             /* Update vectorial force */
1182             fix2             = _mm_add_pd(fix2,tx);
1183             fiy2             = _mm_add_pd(fiy2,ty);
1184             fiz2             = _mm_add_pd(fiz2,tz);
1185
1186             fjx1             = _mm_add_pd(fjx1,tx);
1187             fjy1             = _mm_add_pd(fjy1,ty);
1188             fjz1             = _mm_add_pd(fjz1,tz);
1189
1190             }
1191
1192             /**************************
1193              * CALCULATE INTERACTIONS *
1194              **************************/
1195
1196             if (gmx_mm_any_lt(rsq22,rcutoff2))
1197             {
1198
1199             r22              = _mm_mul_pd(rsq22,rinv22);
1200
1201             /* EWALD ELECTROSTATICS */
1202
1203             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204             ewrt             = _mm_mul_pd(r22,ewtabscale);
1205             ewitab           = _mm_cvttpd_epi32(ewrt);
1206             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1207             ewitab           = _mm_slli_epi32(ewitab,2);
1208             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1209             ewtabD           = _mm_setzero_pd();
1210             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1211             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1212             ewtabFn          = _mm_setzero_pd();
1213             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1214             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1215             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1216             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1217             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1218
1219             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1220
1221             /* Update potential sum for this i atom from the interaction with this j atom. */
1222             velec            = _mm_and_pd(velec,cutoff_mask);
1223             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1224             velecsum         = _mm_add_pd(velecsum,velec);
1225
1226             fscal            = felec;
1227
1228             fscal            = _mm_and_pd(fscal,cutoff_mask);
1229
1230             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1231
1232             /* Calculate temporary vectorial force */
1233             tx               = _mm_mul_pd(fscal,dx22);
1234             ty               = _mm_mul_pd(fscal,dy22);
1235             tz               = _mm_mul_pd(fscal,dz22);
1236
1237             /* Update vectorial force */
1238             fix2             = _mm_add_pd(fix2,tx);
1239             fiy2             = _mm_add_pd(fiy2,ty);
1240             fiz2             = _mm_add_pd(fiz2,tz);
1241
1242             fjx2             = _mm_add_pd(fjx2,tx);
1243             fjy2             = _mm_add_pd(fjy2,ty);
1244             fjz2             = _mm_add_pd(fjz2,tz);
1245
1246             }
1247
1248             /**************************
1249              * CALCULATE INTERACTIONS *
1250              **************************/
1251
1252             if (gmx_mm_any_lt(rsq23,rcutoff2))
1253             {
1254
1255             r23              = _mm_mul_pd(rsq23,rinv23);
1256
1257             /* EWALD ELECTROSTATICS */
1258
1259             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260             ewrt             = _mm_mul_pd(r23,ewtabscale);
1261             ewitab           = _mm_cvttpd_epi32(ewrt);
1262             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1263             ewitab           = _mm_slli_epi32(ewitab,2);
1264             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1265             ewtabD           = _mm_setzero_pd();
1266             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1267             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1268             ewtabFn          = _mm_setzero_pd();
1269             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1270             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1271             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1272             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1273             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1274
1275             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1276
1277             /* Update potential sum for this i atom from the interaction with this j atom. */
1278             velec            = _mm_and_pd(velec,cutoff_mask);
1279             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1280             velecsum         = _mm_add_pd(velecsum,velec);
1281
1282             fscal            = felec;
1283
1284             fscal            = _mm_and_pd(fscal,cutoff_mask);
1285
1286             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = _mm_mul_pd(fscal,dx23);
1290             ty               = _mm_mul_pd(fscal,dy23);
1291             tz               = _mm_mul_pd(fscal,dz23);
1292
1293             /* Update vectorial force */
1294             fix2             = _mm_add_pd(fix2,tx);
1295             fiy2             = _mm_add_pd(fiy2,ty);
1296             fiz2             = _mm_add_pd(fiz2,tz);
1297
1298             fjx3             = _mm_add_pd(fjx3,tx);
1299             fjy3             = _mm_add_pd(fjy3,ty);
1300             fjz3             = _mm_add_pd(fjz3,tz);
1301
1302             }
1303
1304             /**************************
1305              * CALCULATE INTERACTIONS *
1306              **************************/
1307
1308             if (gmx_mm_any_lt(rsq31,rcutoff2))
1309             {
1310
1311             r31              = _mm_mul_pd(rsq31,rinv31);
1312
1313             /* EWALD ELECTROSTATICS */
1314
1315             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1316             ewrt             = _mm_mul_pd(r31,ewtabscale);
1317             ewitab           = _mm_cvttpd_epi32(ewrt);
1318             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1319             ewitab           = _mm_slli_epi32(ewitab,2);
1320             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1321             ewtabD           = _mm_setzero_pd();
1322             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1323             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1324             ewtabFn          = _mm_setzero_pd();
1325             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1326             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1327             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1328             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1329             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1330
1331             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1332
1333             /* Update potential sum for this i atom from the interaction with this j atom. */
1334             velec            = _mm_and_pd(velec,cutoff_mask);
1335             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1336             velecsum         = _mm_add_pd(velecsum,velec);
1337
1338             fscal            = felec;
1339
1340             fscal            = _mm_and_pd(fscal,cutoff_mask);
1341
1342             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1343
1344             /* Calculate temporary vectorial force */
1345             tx               = _mm_mul_pd(fscal,dx31);
1346             ty               = _mm_mul_pd(fscal,dy31);
1347             tz               = _mm_mul_pd(fscal,dz31);
1348
1349             /* Update vectorial force */
1350             fix3             = _mm_add_pd(fix3,tx);
1351             fiy3             = _mm_add_pd(fiy3,ty);
1352             fiz3             = _mm_add_pd(fiz3,tz);
1353
1354             fjx1             = _mm_add_pd(fjx1,tx);
1355             fjy1             = _mm_add_pd(fjy1,ty);
1356             fjz1             = _mm_add_pd(fjz1,tz);
1357
1358             }
1359
1360             /**************************
1361              * CALCULATE INTERACTIONS *
1362              **************************/
1363
1364             if (gmx_mm_any_lt(rsq32,rcutoff2))
1365             {
1366
1367             r32              = _mm_mul_pd(rsq32,rinv32);
1368
1369             /* EWALD ELECTROSTATICS */
1370
1371             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1372             ewrt             = _mm_mul_pd(r32,ewtabscale);
1373             ewitab           = _mm_cvttpd_epi32(ewrt);
1374             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1375             ewitab           = _mm_slli_epi32(ewitab,2);
1376             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1377             ewtabD           = _mm_setzero_pd();
1378             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1379             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1380             ewtabFn          = _mm_setzero_pd();
1381             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1382             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1383             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1384             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1385             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1386
1387             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1388
1389             /* Update potential sum for this i atom from the interaction with this j atom. */
1390             velec            = _mm_and_pd(velec,cutoff_mask);
1391             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1392             velecsum         = _mm_add_pd(velecsum,velec);
1393
1394             fscal            = felec;
1395
1396             fscal            = _mm_and_pd(fscal,cutoff_mask);
1397
1398             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1399
1400             /* Calculate temporary vectorial force */
1401             tx               = _mm_mul_pd(fscal,dx32);
1402             ty               = _mm_mul_pd(fscal,dy32);
1403             tz               = _mm_mul_pd(fscal,dz32);
1404
1405             /* Update vectorial force */
1406             fix3             = _mm_add_pd(fix3,tx);
1407             fiy3             = _mm_add_pd(fiy3,ty);
1408             fiz3             = _mm_add_pd(fiz3,tz);
1409
1410             fjx2             = _mm_add_pd(fjx2,tx);
1411             fjy2             = _mm_add_pd(fjy2,ty);
1412             fjz2             = _mm_add_pd(fjz2,tz);
1413
1414             }
1415
1416             /**************************
1417              * CALCULATE INTERACTIONS *
1418              **************************/
1419
1420             if (gmx_mm_any_lt(rsq33,rcutoff2))
1421             {
1422
1423             r33              = _mm_mul_pd(rsq33,rinv33);
1424
1425             /* EWALD ELECTROSTATICS */
1426
1427             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1428             ewrt             = _mm_mul_pd(r33,ewtabscale);
1429             ewitab           = _mm_cvttpd_epi32(ewrt);
1430             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1431             ewitab           = _mm_slli_epi32(ewitab,2);
1432             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1433             ewtabD           = _mm_setzero_pd();
1434             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1435             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1436             ewtabFn          = _mm_setzero_pd();
1437             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1438             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1439             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1440             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1441             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1442
1443             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1444
1445             /* Update potential sum for this i atom from the interaction with this j atom. */
1446             velec            = _mm_and_pd(velec,cutoff_mask);
1447             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1448             velecsum         = _mm_add_pd(velecsum,velec);
1449
1450             fscal            = felec;
1451
1452             fscal            = _mm_and_pd(fscal,cutoff_mask);
1453
1454             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1455
1456             /* Calculate temporary vectorial force */
1457             tx               = _mm_mul_pd(fscal,dx33);
1458             ty               = _mm_mul_pd(fscal,dy33);
1459             tz               = _mm_mul_pd(fscal,dz33);
1460
1461             /* Update vectorial force */
1462             fix3             = _mm_add_pd(fix3,tx);
1463             fiy3             = _mm_add_pd(fiy3,ty);
1464             fiz3             = _mm_add_pd(fiz3,tz);
1465
1466             fjx3             = _mm_add_pd(fjx3,tx);
1467             fjy3             = _mm_add_pd(fjy3,ty);
1468             fjz3             = _mm_add_pd(fjz3,tz);
1469
1470             }
1471
1472             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1473
1474             /* Inner loop uses 458 flops */
1475         }
1476
1477         /* End of innermost loop */
1478
1479         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1480                                               f+i_coord_offset,fshift+i_shift_offset);
1481
1482         ggid                        = gid[iidx];
1483         /* Update potential energies */
1484         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1485         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1486
1487         /* Increment number of inner iterations */
1488         inneriter                  += j_index_end - j_index_start;
1489
1490         /* Outer loop uses 26 flops */
1491     }
1492
1493     /* Increment number of outer iterations */
1494     outeriter        += nri;
1495
1496     /* Update outer/inner flops */
1497
1498     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1499 }
1500 /*
1501  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse2_double
1502  * Electrostatics interaction: Ewald
1503  * VdW interaction:            LennardJones
1504  * Geometry:                   Water4-Water4
1505  * Calculate force/pot:        Force
1506  */
1507 void
1508 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse2_double
1509                     (t_nblist                    * gmx_restrict       nlist,
1510                      rvec                        * gmx_restrict          xx,
1511                      rvec                        * gmx_restrict          ff,
1512                      t_forcerec                  * gmx_restrict          fr,
1513                      t_mdatoms                   * gmx_restrict     mdatoms,
1514                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1515                      t_nrnb                      * gmx_restrict        nrnb)
1516 {
1517     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1518      * just 0 for non-waters.
1519      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1520      * jnr indices corresponding to data put in the four positions in the SIMD register.
1521      */
1522     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1523     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1524     int              jnrA,jnrB;
1525     int              j_coord_offsetA,j_coord_offsetB;
1526     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1527     real             rcutoff_scalar;
1528     real             *shiftvec,*fshift,*x,*f;
1529     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1530     int              vdwioffset0;
1531     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1532     int              vdwioffset1;
1533     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1534     int              vdwioffset2;
1535     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1536     int              vdwioffset3;
1537     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1538     int              vdwjidx0A,vdwjidx0B;
1539     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1540     int              vdwjidx1A,vdwjidx1B;
1541     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1542     int              vdwjidx2A,vdwjidx2B;
1543     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1544     int              vdwjidx3A,vdwjidx3B;
1545     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1546     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1547     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1548     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1549     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1550     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1551     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1552     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1553     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1554     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1555     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1556     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1557     real             *charge;
1558     int              nvdwtype;
1559     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1560     int              *vdwtype;
1561     real             *vdwparam;
1562     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1563     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1564     __m128i          ewitab;
1565     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1566     real             *ewtab;
1567     __m128d          dummy_mask,cutoff_mask;
1568     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1569     __m128d          one     = _mm_set1_pd(1.0);
1570     __m128d          two     = _mm_set1_pd(2.0);
1571     x                = xx[0];
1572     f                = ff[0];
1573
1574     nri              = nlist->nri;
1575     iinr             = nlist->iinr;
1576     jindex           = nlist->jindex;
1577     jjnr             = nlist->jjnr;
1578     shiftidx         = nlist->shift;
1579     gid              = nlist->gid;
1580     shiftvec         = fr->shift_vec[0];
1581     fshift           = fr->fshift[0];
1582     facel            = _mm_set1_pd(fr->epsfac);
1583     charge           = mdatoms->chargeA;
1584     nvdwtype         = fr->ntype;
1585     vdwparam         = fr->nbfp;
1586     vdwtype          = mdatoms->typeA;
1587
1588     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1589     ewtab            = fr->ic->tabq_coul_F;
1590     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1591     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1592
1593     /* Setup water-specific parameters */
1594     inr              = nlist->iinr[0];
1595     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1596     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1597     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1598     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1599
1600     jq1              = _mm_set1_pd(charge[inr+1]);
1601     jq2              = _mm_set1_pd(charge[inr+2]);
1602     jq3              = _mm_set1_pd(charge[inr+3]);
1603     vdwjidx0A        = 2*vdwtype[inr+0];
1604     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1605     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1606     qq11             = _mm_mul_pd(iq1,jq1);
1607     qq12             = _mm_mul_pd(iq1,jq2);
1608     qq13             = _mm_mul_pd(iq1,jq3);
1609     qq21             = _mm_mul_pd(iq2,jq1);
1610     qq22             = _mm_mul_pd(iq2,jq2);
1611     qq23             = _mm_mul_pd(iq2,jq3);
1612     qq31             = _mm_mul_pd(iq3,jq1);
1613     qq32             = _mm_mul_pd(iq3,jq2);
1614     qq33             = _mm_mul_pd(iq3,jq3);
1615
1616     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1617     rcutoff_scalar   = fr->rcoulomb;
1618     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1619     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1620
1621     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1622     rvdw             = _mm_set1_pd(fr->rvdw);
1623
1624     /* Avoid stupid compiler warnings */
1625     jnrA = jnrB = 0;
1626     j_coord_offsetA = 0;
1627     j_coord_offsetB = 0;
1628
1629     outeriter        = 0;
1630     inneriter        = 0;
1631
1632     /* Start outer loop over neighborlists */
1633     for(iidx=0; iidx<nri; iidx++)
1634     {
1635         /* Load shift vector for this list */
1636         i_shift_offset   = DIM*shiftidx[iidx];
1637
1638         /* Load limits for loop over neighbors */
1639         j_index_start    = jindex[iidx];
1640         j_index_end      = jindex[iidx+1];
1641
1642         /* Get outer coordinate index */
1643         inr              = iinr[iidx];
1644         i_coord_offset   = DIM*inr;
1645
1646         /* Load i particle coords and add shift vector */
1647         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1648                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1649
1650         fix0             = _mm_setzero_pd();
1651         fiy0             = _mm_setzero_pd();
1652         fiz0             = _mm_setzero_pd();
1653         fix1             = _mm_setzero_pd();
1654         fiy1             = _mm_setzero_pd();
1655         fiz1             = _mm_setzero_pd();
1656         fix2             = _mm_setzero_pd();
1657         fiy2             = _mm_setzero_pd();
1658         fiz2             = _mm_setzero_pd();
1659         fix3             = _mm_setzero_pd();
1660         fiy3             = _mm_setzero_pd();
1661         fiz3             = _mm_setzero_pd();
1662
1663         /* Start inner kernel loop */
1664         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1665         {
1666
1667             /* Get j neighbor index, and coordinate index */
1668             jnrA             = jjnr[jidx];
1669             jnrB             = jjnr[jidx+1];
1670             j_coord_offsetA  = DIM*jnrA;
1671             j_coord_offsetB  = DIM*jnrB;
1672
1673             /* load j atom coordinates */
1674             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1675                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1676                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1677
1678             /* Calculate displacement vector */
1679             dx00             = _mm_sub_pd(ix0,jx0);
1680             dy00             = _mm_sub_pd(iy0,jy0);
1681             dz00             = _mm_sub_pd(iz0,jz0);
1682             dx11             = _mm_sub_pd(ix1,jx1);
1683             dy11             = _mm_sub_pd(iy1,jy1);
1684             dz11             = _mm_sub_pd(iz1,jz1);
1685             dx12             = _mm_sub_pd(ix1,jx2);
1686             dy12             = _mm_sub_pd(iy1,jy2);
1687             dz12             = _mm_sub_pd(iz1,jz2);
1688             dx13             = _mm_sub_pd(ix1,jx3);
1689             dy13             = _mm_sub_pd(iy1,jy3);
1690             dz13             = _mm_sub_pd(iz1,jz3);
1691             dx21             = _mm_sub_pd(ix2,jx1);
1692             dy21             = _mm_sub_pd(iy2,jy1);
1693             dz21             = _mm_sub_pd(iz2,jz1);
1694             dx22             = _mm_sub_pd(ix2,jx2);
1695             dy22             = _mm_sub_pd(iy2,jy2);
1696             dz22             = _mm_sub_pd(iz2,jz2);
1697             dx23             = _mm_sub_pd(ix2,jx3);
1698             dy23             = _mm_sub_pd(iy2,jy3);
1699             dz23             = _mm_sub_pd(iz2,jz3);
1700             dx31             = _mm_sub_pd(ix3,jx1);
1701             dy31             = _mm_sub_pd(iy3,jy1);
1702             dz31             = _mm_sub_pd(iz3,jz1);
1703             dx32             = _mm_sub_pd(ix3,jx2);
1704             dy32             = _mm_sub_pd(iy3,jy2);
1705             dz32             = _mm_sub_pd(iz3,jz2);
1706             dx33             = _mm_sub_pd(ix3,jx3);
1707             dy33             = _mm_sub_pd(iy3,jy3);
1708             dz33             = _mm_sub_pd(iz3,jz3);
1709
1710             /* Calculate squared distance and things based on it */
1711             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1712             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1713             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1714             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1715             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1716             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1717             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1718             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1719             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1720             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1721
1722             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1723             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1724             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1725             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1726             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1727             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1728             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1729             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1730             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1731
1732             rinvsq00         = gmx_mm_inv_pd(rsq00);
1733             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1734             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1735             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1736             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1737             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1738             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1739             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1740             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1741             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1742
1743             fjx0             = _mm_setzero_pd();
1744             fjy0             = _mm_setzero_pd();
1745             fjz0             = _mm_setzero_pd();
1746             fjx1             = _mm_setzero_pd();
1747             fjy1             = _mm_setzero_pd();
1748             fjz1             = _mm_setzero_pd();
1749             fjx2             = _mm_setzero_pd();
1750             fjy2             = _mm_setzero_pd();
1751             fjz2             = _mm_setzero_pd();
1752             fjx3             = _mm_setzero_pd();
1753             fjy3             = _mm_setzero_pd();
1754             fjz3             = _mm_setzero_pd();
1755
1756             /**************************
1757              * CALCULATE INTERACTIONS *
1758              **************************/
1759
1760             if (gmx_mm_any_lt(rsq00,rcutoff2))
1761             {
1762
1763             /* LENNARD-JONES DISPERSION/REPULSION */
1764
1765             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1766             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1767
1768             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1769
1770             fscal            = fvdw;
1771
1772             fscal            = _mm_and_pd(fscal,cutoff_mask);
1773
1774             /* Calculate temporary vectorial force */
1775             tx               = _mm_mul_pd(fscal,dx00);
1776             ty               = _mm_mul_pd(fscal,dy00);
1777             tz               = _mm_mul_pd(fscal,dz00);
1778
1779             /* Update vectorial force */
1780             fix0             = _mm_add_pd(fix0,tx);
1781             fiy0             = _mm_add_pd(fiy0,ty);
1782             fiz0             = _mm_add_pd(fiz0,tz);
1783
1784             fjx0             = _mm_add_pd(fjx0,tx);
1785             fjy0             = _mm_add_pd(fjy0,ty);
1786             fjz0             = _mm_add_pd(fjz0,tz);
1787
1788             }
1789
1790             /**************************
1791              * CALCULATE INTERACTIONS *
1792              **************************/
1793
1794             if (gmx_mm_any_lt(rsq11,rcutoff2))
1795             {
1796
1797             r11              = _mm_mul_pd(rsq11,rinv11);
1798
1799             /* EWALD ELECTROSTATICS */
1800
1801             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1802             ewrt             = _mm_mul_pd(r11,ewtabscale);
1803             ewitab           = _mm_cvttpd_epi32(ewrt);
1804             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1805             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1806                                          &ewtabF,&ewtabFn);
1807             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1808             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1809
1810             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1811
1812             fscal            = felec;
1813
1814             fscal            = _mm_and_pd(fscal,cutoff_mask);
1815
1816             /* Calculate temporary vectorial force */
1817             tx               = _mm_mul_pd(fscal,dx11);
1818             ty               = _mm_mul_pd(fscal,dy11);
1819             tz               = _mm_mul_pd(fscal,dz11);
1820
1821             /* Update vectorial force */
1822             fix1             = _mm_add_pd(fix1,tx);
1823             fiy1             = _mm_add_pd(fiy1,ty);
1824             fiz1             = _mm_add_pd(fiz1,tz);
1825
1826             fjx1             = _mm_add_pd(fjx1,tx);
1827             fjy1             = _mm_add_pd(fjy1,ty);
1828             fjz1             = _mm_add_pd(fjz1,tz);
1829
1830             }
1831
1832             /**************************
1833              * CALCULATE INTERACTIONS *
1834              **************************/
1835
1836             if (gmx_mm_any_lt(rsq12,rcutoff2))
1837             {
1838
1839             r12              = _mm_mul_pd(rsq12,rinv12);
1840
1841             /* EWALD ELECTROSTATICS */
1842
1843             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1844             ewrt             = _mm_mul_pd(r12,ewtabscale);
1845             ewitab           = _mm_cvttpd_epi32(ewrt);
1846             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1847             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1848                                          &ewtabF,&ewtabFn);
1849             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1850             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1851
1852             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1853
1854             fscal            = felec;
1855
1856             fscal            = _mm_and_pd(fscal,cutoff_mask);
1857
1858             /* Calculate temporary vectorial force */
1859             tx               = _mm_mul_pd(fscal,dx12);
1860             ty               = _mm_mul_pd(fscal,dy12);
1861             tz               = _mm_mul_pd(fscal,dz12);
1862
1863             /* Update vectorial force */
1864             fix1             = _mm_add_pd(fix1,tx);
1865             fiy1             = _mm_add_pd(fiy1,ty);
1866             fiz1             = _mm_add_pd(fiz1,tz);
1867
1868             fjx2             = _mm_add_pd(fjx2,tx);
1869             fjy2             = _mm_add_pd(fjy2,ty);
1870             fjz2             = _mm_add_pd(fjz2,tz);
1871
1872             }
1873
1874             /**************************
1875              * CALCULATE INTERACTIONS *
1876              **************************/
1877
1878             if (gmx_mm_any_lt(rsq13,rcutoff2))
1879             {
1880
1881             r13              = _mm_mul_pd(rsq13,rinv13);
1882
1883             /* EWALD ELECTROSTATICS */
1884
1885             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1886             ewrt             = _mm_mul_pd(r13,ewtabscale);
1887             ewitab           = _mm_cvttpd_epi32(ewrt);
1888             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1889             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1890                                          &ewtabF,&ewtabFn);
1891             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1892             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1893
1894             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1895
1896             fscal            = felec;
1897
1898             fscal            = _mm_and_pd(fscal,cutoff_mask);
1899
1900             /* Calculate temporary vectorial force */
1901             tx               = _mm_mul_pd(fscal,dx13);
1902             ty               = _mm_mul_pd(fscal,dy13);
1903             tz               = _mm_mul_pd(fscal,dz13);
1904
1905             /* Update vectorial force */
1906             fix1             = _mm_add_pd(fix1,tx);
1907             fiy1             = _mm_add_pd(fiy1,ty);
1908             fiz1             = _mm_add_pd(fiz1,tz);
1909
1910             fjx3             = _mm_add_pd(fjx3,tx);
1911             fjy3             = _mm_add_pd(fjy3,ty);
1912             fjz3             = _mm_add_pd(fjz3,tz);
1913
1914             }
1915
1916             /**************************
1917              * CALCULATE INTERACTIONS *
1918              **************************/
1919
1920             if (gmx_mm_any_lt(rsq21,rcutoff2))
1921             {
1922
1923             r21              = _mm_mul_pd(rsq21,rinv21);
1924
1925             /* EWALD ELECTROSTATICS */
1926
1927             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1928             ewrt             = _mm_mul_pd(r21,ewtabscale);
1929             ewitab           = _mm_cvttpd_epi32(ewrt);
1930             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1931             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1932                                          &ewtabF,&ewtabFn);
1933             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1934             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1935
1936             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1937
1938             fscal            = felec;
1939
1940             fscal            = _mm_and_pd(fscal,cutoff_mask);
1941
1942             /* Calculate temporary vectorial force */
1943             tx               = _mm_mul_pd(fscal,dx21);
1944             ty               = _mm_mul_pd(fscal,dy21);
1945             tz               = _mm_mul_pd(fscal,dz21);
1946
1947             /* Update vectorial force */
1948             fix2             = _mm_add_pd(fix2,tx);
1949             fiy2             = _mm_add_pd(fiy2,ty);
1950             fiz2             = _mm_add_pd(fiz2,tz);
1951
1952             fjx1             = _mm_add_pd(fjx1,tx);
1953             fjy1             = _mm_add_pd(fjy1,ty);
1954             fjz1             = _mm_add_pd(fjz1,tz);
1955
1956             }
1957
1958             /**************************
1959              * CALCULATE INTERACTIONS *
1960              **************************/
1961
1962             if (gmx_mm_any_lt(rsq22,rcutoff2))
1963             {
1964
1965             r22              = _mm_mul_pd(rsq22,rinv22);
1966
1967             /* EWALD ELECTROSTATICS */
1968
1969             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1970             ewrt             = _mm_mul_pd(r22,ewtabscale);
1971             ewitab           = _mm_cvttpd_epi32(ewrt);
1972             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1973             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1974                                          &ewtabF,&ewtabFn);
1975             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1976             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1977
1978             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1979
1980             fscal            = felec;
1981
1982             fscal            = _mm_and_pd(fscal,cutoff_mask);
1983
1984             /* Calculate temporary vectorial force */
1985             tx               = _mm_mul_pd(fscal,dx22);
1986             ty               = _mm_mul_pd(fscal,dy22);
1987             tz               = _mm_mul_pd(fscal,dz22);
1988
1989             /* Update vectorial force */
1990             fix2             = _mm_add_pd(fix2,tx);
1991             fiy2             = _mm_add_pd(fiy2,ty);
1992             fiz2             = _mm_add_pd(fiz2,tz);
1993
1994             fjx2             = _mm_add_pd(fjx2,tx);
1995             fjy2             = _mm_add_pd(fjy2,ty);
1996             fjz2             = _mm_add_pd(fjz2,tz);
1997
1998             }
1999
2000             /**************************
2001              * CALCULATE INTERACTIONS *
2002              **************************/
2003
2004             if (gmx_mm_any_lt(rsq23,rcutoff2))
2005             {
2006
2007             r23              = _mm_mul_pd(rsq23,rinv23);
2008
2009             /* EWALD ELECTROSTATICS */
2010
2011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2012             ewrt             = _mm_mul_pd(r23,ewtabscale);
2013             ewitab           = _mm_cvttpd_epi32(ewrt);
2014             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2015             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2016                                          &ewtabF,&ewtabFn);
2017             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2018             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2019
2020             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
2021
2022             fscal            = felec;
2023
2024             fscal            = _mm_and_pd(fscal,cutoff_mask);
2025
2026             /* Calculate temporary vectorial force */
2027             tx               = _mm_mul_pd(fscal,dx23);
2028             ty               = _mm_mul_pd(fscal,dy23);
2029             tz               = _mm_mul_pd(fscal,dz23);
2030
2031             /* Update vectorial force */
2032             fix2             = _mm_add_pd(fix2,tx);
2033             fiy2             = _mm_add_pd(fiy2,ty);
2034             fiz2             = _mm_add_pd(fiz2,tz);
2035
2036             fjx3             = _mm_add_pd(fjx3,tx);
2037             fjy3             = _mm_add_pd(fjy3,ty);
2038             fjz3             = _mm_add_pd(fjz3,tz);
2039
2040             }
2041
2042             /**************************
2043              * CALCULATE INTERACTIONS *
2044              **************************/
2045
2046             if (gmx_mm_any_lt(rsq31,rcutoff2))
2047             {
2048
2049             r31              = _mm_mul_pd(rsq31,rinv31);
2050
2051             /* EWALD ELECTROSTATICS */
2052
2053             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2054             ewrt             = _mm_mul_pd(r31,ewtabscale);
2055             ewitab           = _mm_cvttpd_epi32(ewrt);
2056             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2057             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2058                                          &ewtabF,&ewtabFn);
2059             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2060             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2061
2062             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
2063
2064             fscal            = felec;
2065
2066             fscal            = _mm_and_pd(fscal,cutoff_mask);
2067
2068             /* Calculate temporary vectorial force */
2069             tx               = _mm_mul_pd(fscal,dx31);
2070             ty               = _mm_mul_pd(fscal,dy31);
2071             tz               = _mm_mul_pd(fscal,dz31);
2072
2073             /* Update vectorial force */
2074             fix3             = _mm_add_pd(fix3,tx);
2075             fiy3             = _mm_add_pd(fiy3,ty);
2076             fiz3             = _mm_add_pd(fiz3,tz);
2077
2078             fjx1             = _mm_add_pd(fjx1,tx);
2079             fjy1             = _mm_add_pd(fjy1,ty);
2080             fjz1             = _mm_add_pd(fjz1,tz);
2081
2082             }
2083
2084             /**************************
2085              * CALCULATE INTERACTIONS *
2086              **************************/
2087
2088             if (gmx_mm_any_lt(rsq32,rcutoff2))
2089             {
2090
2091             r32              = _mm_mul_pd(rsq32,rinv32);
2092
2093             /* EWALD ELECTROSTATICS */
2094
2095             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2096             ewrt             = _mm_mul_pd(r32,ewtabscale);
2097             ewitab           = _mm_cvttpd_epi32(ewrt);
2098             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2099             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2100                                          &ewtabF,&ewtabFn);
2101             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2102             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2103
2104             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
2105
2106             fscal            = felec;
2107
2108             fscal            = _mm_and_pd(fscal,cutoff_mask);
2109
2110             /* Calculate temporary vectorial force */
2111             tx               = _mm_mul_pd(fscal,dx32);
2112             ty               = _mm_mul_pd(fscal,dy32);
2113             tz               = _mm_mul_pd(fscal,dz32);
2114
2115             /* Update vectorial force */
2116             fix3             = _mm_add_pd(fix3,tx);
2117             fiy3             = _mm_add_pd(fiy3,ty);
2118             fiz3             = _mm_add_pd(fiz3,tz);
2119
2120             fjx2             = _mm_add_pd(fjx2,tx);
2121             fjy2             = _mm_add_pd(fjy2,ty);
2122             fjz2             = _mm_add_pd(fjz2,tz);
2123
2124             }
2125
2126             /**************************
2127              * CALCULATE INTERACTIONS *
2128              **************************/
2129
2130             if (gmx_mm_any_lt(rsq33,rcutoff2))
2131             {
2132
2133             r33              = _mm_mul_pd(rsq33,rinv33);
2134
2135             /* EWALD ELECTROSTATICS */
2136
2137             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2138             ewrt             = _mm_mul_pd(r33,ewtabscale);
2139             ewitab           = _mm_cvttpd_epi32(ewrt);
2140             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2141             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2142                                          &ewtabF,&ewtabFn);
2143             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2144             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2145
2146             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
2147
2148             fscal            = felec;
2149
2150             fscal            = _mm_and_pd(fscal,cutoff_mask);
2151
2152             /* Calculate temporary vectorial force */
2153             tx               = _mm_mul_pd(fscal,dx33);
2154             ty               = _mm_mul_pd(fscal,dy33);
2155             tz               = _mm_mul_pd(fscal,dz33);
2156
2157             /* Update vectorial force */
2158             fix3             = _mm_add_pd(fix3,tx);
2159             fiy3             = _mm_add_pd(fiy3,ty);
2160             fiz3             = _mm_add_pd(fiz3,tz);
2161
2162             fjx3             = _mm_add_pd(fjx3,tx);
2163             fjy3             = _mm_add_pd(fjy3,ty);
2164             fjz3             = _mm_add_pd(fjz3,tz);
2165
2166             }
2167
2168             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2169
2170             /* Inner loop uses 384 flops */
2171         }
2172
2173         if(jidx<j_index_end)
2174         {
2175
2176             jnrA             = jjnr[jidx];
2177             j_coord_offsetA  = DIM*jnrA;
2178
2179             /* load j atom coordinates */
2180             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2181                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2182                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2183
2184             /* Calculate displacement vector */
2185             dx00             = _mm_sub_pd(ix0,jx0);
2186             dy00             = _mm_sub_pd(iy0,jy0);
2187             dz00             = _mm_sub_pd(iz0,jz0);
2188             dx11             = _mm_sub_pd(ix1,jx1);
2189             dy11             = _mm_sub_pd(iy1,jy1);
2190             dz11             = _mm_sub_pd(iz1,jz1);
2191             dx12             = _mm_sub_pd(ix1,jx2);
2192             dy12             = _mm_sub_pd(iy1,jy2);
2193             dz12             = _mm_sub_pd(iz1,jz2);
2194             dx13             = _mm_sub_pd(ix1,jx3);
2195             dy13             = _mm_sub_pd(iy1,jy3);
2196             dz13             = _mm_sub_pd(iz1,jz3);
2197             dx21             = _mm_sub_pd(ix2,jx1);
2198             dy21             = _mm_sub_pd(iy2,jy1);
2199             dz21             = _mm_sub_pd(iz2,jz1);
2200             dx22             = _mm_sub_pd(ix2,jx2);
2201             dy22             = _mm_sub_pd(iy2,jy2);
2202             dz22             = _mm_sub_pd(iz2,jz2);
2203             dx23             = _mm_sub_pd(ix2,jx3);
2204             dy23             = _mm_sub_pd(iy2,jy3);
2205             dz23             = _mm_sub_pd(iz2,jz3);
2206             dx31             = _mm_sub_pd(ix3,jx1);
2207             dy31             = _mm_sub_pd(iy3,jy1);
2208             dz31             = _mm_sub_pd(iz3,jz1);
2209             dx32             = _mm_sub_pd(ix3,jx2);
2210             dy32             = _mm_sub_pd(iy3,jy2);
2211             dz32             = _mm_sub_pd(iz3,jz2);
2212             dx33             = _mm_sub_pd(ix3,jx3);
2213             dy33             = _mm_sub_pd(iy3,jy3);
2214             dz33             = _mm_sub_pd(iz3,jz3);
2215
2216             /* Calculate squared distance and things based on it */
2217             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2218             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2219             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2220             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2221             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2222             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2223             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2224             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2225             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2226             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2227
2228             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2229             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2230             rinv13           = gmx_mm_invsqrt_pd(rsq13);
2231             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2232             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2233             rinv23           = gmx_mm_invsqrt_pd(rsq23);
2234             rinv31           = gmx_mm_invsqrt_pd(rsq31);
2235             rinv32           = gmx_mm_invsqrt_pd(rsq32);
2236             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2237
2238             rinvsq00         = gmx_mm_inv_pd(rsq00);
2239             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2240             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2241             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
2242             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2243             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2244             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
2245             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
2246             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
2247             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
2248
2249             fjx0             = _mm_setzero_pd();
2250             fjy0             = _mm_setzero_pd();
2251             fjz0             = _mm_setzero_pd();
2252             fjx1             = _mm_setzero_pd();
2253             fjy1             = _mm_setzero_pd();
2254             fjz1             = _mm_setzero_pd();
2255             fjx2             = _mm_setzero_pd();
2256             fjy2             = _mm_setzero_pd();
2257             fjz2             = _mm_setzero_pd();
2258             fjx3             = _mm_setzero_pd();
2259             fjy3             = _mm_setzero_pd();
2260             fjz3             = _mm_setzero_pd();
2261
2262             /**************************
2263              * CALCULATE INTERACTIONS *
2264              **************************/
2265
2266             if (gmx_mm_any_lt(rsq00,rcutoff2))
2267             {
2268
2269             /* LENNARD-JONES DISPERSION/REPULSION */
2270
2271             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2272             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2273
2274             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2275
2276             fscal            = fvdw;
2277
2278             fscal            = _mm_and_pd(fscal,cutoff_mask);
2279
2280             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2281
2282             /* Calculate temporary vectorial force */
2283             tx               = _mm_mul_pd(fscal,dx00);
2284             ty               = _mm_mul_pd(fscal,dy00);
2285             tz               = _mm_mul_pd(fscal,dz00);
2286
2287             /* Update vectorial force */
2288             fix0             = _mm_add_pd(fix0,tx);
2289             fiy0             = _mm_add_pd(fiy0,ty);
2290             fiz0             = _mm_add_pd(fiz0,tz);
2291
2292             fjx0             = _mm_add_pd(fjx0,tx);
2293             fjy0             = _mm_add_pd(fjy0,ty);
2294             fjz0             = _mm_add_pd(fjz0,tz);
2295
2296             }
2297
2298             /**************************
2299              * CALCULATE INTERACTIONS *
2300              **************************/
2301
2302             if (gmx_mm_any_lt(rsq11,rcutoff2))
2303             {
2304
2305             r11              = _mm_mul_pd(rsq11,rinv11);
2306
2307             /* EWALD ELECTROSTATICS */
2308
2309             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2310             ewrt             = _mm_mul_pd(r11,ewtabscale);
2311             ewitab           = _mm_cvttpd_epi32(ewrt);
2312             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2313             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2314             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2315             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2316
2317             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2318
2319             fscal            = felec;
2320
2321             fscal            = _mm_and_pd(fscal,cutoff_mask);
2322
2323             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2324
2325             /* Calculate temporary vectorial force */
2326             tx               = _mm_mul_pd(fscal,dx11);
2327             ty               = _mm_mul_pd(fscal,dy11);
2328             tz               = _mm_mul_pd(fscal,dz11);
2329
2330             /* Update vectorial force */
2331             fix1             = _mm_add_pd(fix1,tx);
2332             fiy1             = _mm_add_pd(fiy1,ty);
2333             fiz1             = _mm_add_pd(fiz1,tz);
2334
2335             fjx1             = _mm_add_pd(fjx1,tx);
2336             fjy1             = _mm_add_pd(fjy1,ty);
2337             fjz1             = _mm_add_pd(fjz1,tz);
2338
2339             }
2340
2341             /**************************
2342              * CALCULATE INTERACTIONS *
2343              **************************/
2344
2345             if (gmx_mm_any_lt(rsq12,rcutoff2))
2346             {
2347
2348             r12              = _mm_mul_pd(rsq12,rinv12);
2349
2350             /* EWALD ELECTROSTATICS */
2351
2352             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2353             ewrt             = _mm_mul_pd(r12,ewtabscale);
2354             ewitab           = _mm_cvttpd_epi32(ewrt);
2355             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2356             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2357             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2358             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2359
2360             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2361
2362             fscal            = felec;
2363
2364             fscal            = _mm_and_pd(fscal,cutoff_mask);
2365
2366             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2367
2368             /* Calculate temporary vectorial force */
2369             tx               = _mm_mul_pd(fscal,dx12);
2370             ty               = _mm_mul_pd(fscal,dy12);
2371             tz               = _mm_mul_pd(fscal,dz12);
2372
2373             /* Update vectorial force */
2374             fix1             = _mm_add_pd(fix1,tx);
2375             fiy1             = _mm_add_pd(fiy1,ty);
2376             fiz1             = _mm_add_pd(fiz1,tz);
2377
2378             fjx2             = _mm_add_pd(fjx2,tx);
2379             fjy2             = _mm_add_pd(fjy2,ty);
2380             fjz2             = _mm_add_pd(fjz2,tz);
2381
2382             }
2383
2384             /**************************
2385              * CALCULATE INTERACTIONS *
2386              **************************/
2387
2388             if (gmx_mm_any_lt(rsq13,rcutoff2))
2389             {
2390
2391             r13              = _mm_mul_pd(rsq13,rinv13);
2392
2393             /* EWALD ELECTROSTATICS */
2394
2395             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2396             ewrt             = _mm_mul_pd(r13,ewtabscale);
2397             ewitab           = _mm_cvttpd_epi32(ewrt);
2398             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2399             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2400             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2401             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2402
2403             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
2404
2405             fscal            = felec;
2406
2407             fscal            = _mm_and_pd(fscal,cutoff_mask);
2408
2409             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2410
2411             /* Calculate temporary vectorial force */
2412             tx               = _mm_mul_pd(fscal,dx13);
2413             ty               = _mm_mul_pd(fscal,dy13);
2414             tz               = _mm_mul_pd(fscal,dz13);
2415
2416             /* Update vectorial force */
2417             fix1             = _mm_add_pd(fix1,tx);
2418             fiy1             = _mm_add_pd(fiy1,ty);
2419             fiz1             = _mm_add_pd(fiz1,tz);
2420
2421             fjx3             = _mm_add_pd(fjx3,tx);
2422             fjy3             = _mm_add_pd(fjy3,ty);
2423             fjz3             = _mm_add_pd(fjz3,tz);
2424
2425             }
2426
2427             /**************************
2428              * CALCULATE INTERACTIONS *
2429              **************************/
2430
2431             if (gmx_mm_any_lt(rsq21,rcutoff2))
2432             {
2433
2434             r21              = _mm_mul_pd(rsq21,rinv21);
2435
2436             /* EWALD ELECTROSTATICS */
2437
2438             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2439             ewrt             = _mm_mul_pd(r21,ewtabscale);
2440             ewitab           = _mm_cvttpd_epi32(ewrt);
2441             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2442             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2443             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2444             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2445
2446             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2447
2448             fscal            = felec;
2449
2450             fscal            = _mm_and_pd(fscal,cutoff_mask);
2451
2452             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2453
2454             /* Calculate temporary vectorial force */
2455             tx               = _mm_mul_pd(fscal,dx21);
2456             ty               = _mm_mul_pd(fscal,dy21);
2457             tz               = _mm_mul_pd(fscal,dz21);
2458
2459             /* Update vectorial force */
2460             fix2             = _mm_add_pd(fix2,tx);
2461             fiy2             = _mm_add_pd(fiy2,ty);
2462             fiz2             = _mm_add_pd(fiz2,tz);
2463
2464             fjx1             = _mm_add_pd(fjx1,tx);
2465             fjy1             = _mm_add_pd(fjy1,ty);
2466             fjz1             = _mm_add_pd(fjz1,tz);
2467
2468             }
2469
2470             /**************************
2471              * CALCULATE INTERACTIONS *
2472              **************************/
2473
2474             if (gmx_mm_any_lt(rsq22,rcutoff2))
2475             {
2476
2477             r22              = _mm_mul_pd(rsq22,rinv22);
2478
2479             /* EWALD ELECTROSTATICS */
2480
2481             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2482             ewrt             = _mm_mul_pd(r22,ewtabscale);
2483             ewitab           = _mm_cvttpd_epi32(ewrt);
2484             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2485             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2486             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2487             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2488
2489             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2490
2491             fscal            = felec;
2492
2493             fscal            = _mm_and_pd(fscal,cutoff_mask);
2494
2495             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2496
2497             /* Calculate temporary vectorial force */
2498             tx               = _mm_mul_pd(fscal,dx22);
2499             ty               = _mm_mul_pd(fscal,dy22);
2500             tz               = _mm_mul_pd(fscal,dz22);
2501
2502             /* Update vectorial force */
2503             fix2             = _mm_add_pd(fix2,tx);
2504             fiy2             = _mm_add_pd(fiy2,ty);
2505             fiz2             = _mm_add_pd(fiz2,tz);
2506
2507             fjx2             = _mm_add_pd(fjx2,tx);
2508             fjy2             = _mm_add_pd(fjy2,ty);
2509             fjz2             = _mm_add_pd(fjz2,tz);
2510
2511             }
2512
2513             /**************************
2514              * CALCULATE INTERACTIONS *
2515              **************************/
2516
2517             if (gmx_mm_any_lt(rsq23,rcutoff2))
2518             {
2519
2520             r23              = _mm_mul_pd(rsq23,rinv23);
2521
2522             /* EWALD ELECTROSTATICS */
2523
2524             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2525             ewrt             = _mm_mul_pd(r23,ewtabscale);
2526             ewitab           = _mm_cvttpd_epi32(ewrt);
2527             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2528             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2529             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2530             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2531
2532             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
2533
2534             fscal            = felec;
2535
2536             fscal            = _mm_and_pd(fscal,cutoff_mask);
2537
2538             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2539
2540             /* Calculate temporary vectorial force */
2541             tx               = _mm_mul_pd(fscal,dx23);
2542             ty               = _mm_mul_pd(fscal,dy23);
2543             tz               = _mm_mul_pd(fscal,dz23);
2544
2545             /* Update vectorial force */
2546             fix2             = _mm_add_pd(fix2,tx);
2547             fiy2             = _mm_add_pd(fiy2,ty);
2548             fiz2             = _mm_add_pd(fiz2,tz);
2549
2550             fjx3             = _mm_add_pd(fjx3,tx);
2551             fjy3             = _mm_add_pd(fjy3,ty);
2552             fjz3             = _mm_add_pd(fjz3,tz);
2553
2554             }
2555
2556             /**************************
2557              * CALCULATE INTERACTIONS *
2558              **************************/
2559
2560             if (gmx_mm_any_lt(rsq31,rcutoff2))
2561             {
2562
2563             r31              = _mm_mul_pd(rsq31,rinv31);
2564
2565             /* EWALD ELECTROSTATICS */
2566
2567             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2568             ewrt             = _mm_mul_pd(r31,ewtabscale);
2569             ewitab           = _mm_cvttpd_epi32(ewrt);
2570             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2571             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2572             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2573             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2574
2575             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
2576
2577             fscal            = felec;
2578
2579             fscal            = _mm_and_pd(fscal,cutoff_mask);
2580
2581             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2582
2583             /* Calculate temporary vectorial force */
2584             tx               = _mm_mul_pd(fscal,dx31);
2585             ty               = _mm_mul_pd(fscal,dy31);
2586             tz               = _mm_mul_pd(fscal,dz31);
2587
2588             /* Update vectorial force */
2589             fix3             = _mm_add_pd(fix3,tx);
2590             fiy3             = _mm_add_pd(fiy3,ty);
2591             fiz3             = _mm_add_pd(fiz3,tz);
2592
2593             fjx1             = _mm_add_pd(fjx1,tx);
2594             fjy1             = _mm_add_pd(fjy1,ty);
2595             fjz1             = _mm_add_pd(fjz1,tz);
2596
2597             }
2598
2599             /**************************
2600              * CALCULATE INTERACTIONS *
2601              **************************/
2602
2603             if (gmx_mm_any_lt(rsq32,rcutoff2))
2604             {
2605
2606             r32              = _mm_mul_pd(rsq32,rinv32);
2607
2608             /* EWALD ELECTROSTATICS */
2609
2610             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2611             ewrt             = _mm_mul_pd(r32,ewtabscale);
2612             ewitab           = _mm_cvttpd_epi32(ewrt);
2613             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2614             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2615             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2616             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2617
2618             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
2619
2620             fscal            = felec;
2621
2622             fscal            = _mm_and_pd(fscal,cutoff_mask);
2623
2624             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2625
2626             /* Calculate temporary vectorial force */
2627             tx               = _mm_mul_pd(fscal,dx32);
2628             ty               = _mm_mul_pd(fscal,dy32);
2629             tz               = _mm_mul_pd(fscal,dz32);
2630
2631             /* Update vectorial force */
2632             fix3             = _mm_add_pd(fix3,tx);
2633             fiy3             = _mm_add_pd(fiy3,ty);
2634             fiz3             = _mm_add_pd(fiz3,tz);
2635
2636             fjx2             = _mm_add_pd(fjx2,tx);
2637             fjy2             = _mm_add_pd(fjy2,ty);
2638             fjz2             = _mm_add_pd(fjz2,tz);
2639
2640             }
2641
2642             /**************************
2643              * CALCULATE INTERACTIONS *
2644              **************************/
2645
2646             if (gmx_mm_any_lt(rsq33,rcutoff2))
2647             {
2648
2649             r33              = _mm_mul_pd(rsq33,rinv33);
2650
2651             /* EWALD ELECTROSTATICS */
2652
2653             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2654             ewrt             = _mm_mul_pd(r33,ewtabscale);
2655             ewitab           = _mm_cvttpd_epi32(ewrt);
2656             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2657             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2658             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2659             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2660
2661             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
2662
2663             fscal            = felec;
2664
2665             fscal            = _mm_and_pd(fscal,cutoff_mask);
2666
2667             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2668
2669             /* Calculate temporary vectorial force */
2670             tx               = _mm_mul_pd(fscal,dx33);
2671             ty               = _mm_mul_pd(fscal,dy33);
2672             tz               = _mm_mul_pd(fscal,dz33);
2673
2674             /* Update vectorial force */
2675             fix3             = _mm_add_pd(fix3,tx);
2676             fiy3             = _mm_add_pd(fiy3,ty);
2677             fiz3             = _mm_add_pd(fiz3,tz);
2678
2679             fjx3             = _mm_add_pd(fjx3,tx);
2680             fjy3             = _mm_add_pd(fjy3,ty);
2681             fjz3             = _mm_add_pd(fjz3,tz);
2682
2683             }
2684
2685             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2686
2687             /* Inner loop uses 384 flops */
2688         }
2689
2690         /* End of innermost loop */
2691
2692         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2693                                               f+i_coord_offset,fshift+i_shift_offset);
2694
2695         /* Increment number of inner iterations */
2696         inneriter                  += j_index_end - j_index_start;
2697
2698         /* Outer loop uses 24 flops */
2699     }
2700
2701     /* Increment number of outer iterations */
2702     outeriter        += nri;
2703
2704     /* Update outer/inner flops */
2705
2706     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);
2707 }