src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEw_VdwLJEw_GeomW4W4_sse4_1_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 sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse4_1_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LJEwald
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B;
  93     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B;
  95     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B;
  97     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 102     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 105     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 106     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 107     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 108     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 109     real             *charge;
 110     int              nvdwtype;
 111     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 112     int              *vdwtype;
 113     real             *vdwparam;
 114     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 115     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 116     __m128d           c6grid_00;
 117     __m128d           c6grid_11;
 118     __m128d           c6grid_12;
 119     __m128d           c6grid_13;
 120     __m128d           c6grid_21;
 121     __m128d           c6grid_22;
 122     __m128d           c6grid_23;
 123     __m128d           c6grid_31;
 124     __m128d           c6grid_32;
 125     __m128d           c6grid_33;
 126     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 127     real             *vdwgridparam;
 128     __m128d           one_half = _mm_set1_pd(0.5);
 129     __m128d           minus_one = _mm_set1_pd(-1.0);
 130     __m128i          ewitab;
 131     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 132     real             *ewtab;
 133     __m128d          dummy_mask,cutoff_mask;
 134     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 135     __m128d          one     = _mm_set1_pd(1.0);
 136     __m128d          two     = _mm_set1_pd(2.0);
 137     x                = xx[0];
 138     f                = ff[0];
 139
 140     nri              = nlist->nri;
 141     iinr             = nlist->iinr;
 142     jindex           = nlist->jindex;
 143     jjnr             = nlist->jjnr;
 144     shiftidx         = nlist->shift;
 145     gid              = nlist->gid;
 146     shiftvec         = fr->shift_vec[0];
 147     fshift           = fr->fshift[0];
 148     facel            = _mm_set1_pd(fr->epsfac);
 149     charge           = mdatoms->chargeA;
 150     nvdwtype         = fr->ntype;
 151     vdwparam         = fr->nbfp;
 152     vdwtype          = mdatoms->typeA;
 153     vdwgridparam     = fr->ljpme_c6grid;
 154     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 155     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 156     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 157
 158     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 159     ewtab            = fr->ic->tabq_coul_FDV0;
 160     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 161     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 162
 163     /* Setup water-specific parameters */
 164     inr              = nlist->iinr[0];
 165     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 166     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 167     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 168     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 169
 170     jq1              = _mm_set1_pd(charge[inr+1]);
 171     jq2              = _mm_set1_pd(charge[inr+2]);
 172     jq3              = _mm_set1_pd(charge[inr+3]);
 173     vdwjidx0A        = 2*vdwtype[inr+0];
 174     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 175     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 176     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
 177     qq11             = _mm_mul_pd(iq1,jq1);
 178     qq12             = _mm_mul_pd(iq1,jq2);
 179     qq13             = _mm_mul_pd(iq1,jq3);
 180     qq21             = _mm_mul_pd(iq2,jq1);
 181     qq22             = _mm_mul_pd(iq2,jq2);
 182     qq23             = _mm_mul_pd(iq2,jq3);
 183     qq31             = _mm_mul_pd(iq3,jq1);
 184     qq32             = _mm_mul_pd(iq3,jq2);
 185     qq33             = _mm_mul_pd(iq3,jq3);
 186
 187     /* Avoid stupid compiler warnings */
 188     jnrA = jnrB = 0;
 189     j_coord_offsetA = 0;
 190     j_coord_offsetB = 0;
 191
 192     outeriter        = 0;
 193     inneriter        = 0;
 194
 195     /* Start outer loop over neighborlists */
 196     for(iidx=0; iidx<nri; iidx++)
 197     {
 198         /* Load shift vector for this list */
 199         i_shift_offset   = DIM*shiftidx[iidx];
 200
 201         /* Load limits for loop over neighbors */
 202         j_index_start    = jindex[iidx];
 203         j_index_end      = jindex[iidx+1];
 204
 205         /* Get outer coordinate index */
 206         inr              = iinr[iidx];
 207         i_coord_offset   = DIM*inr;
 208
 209         /* Load i particle coords and add shift vector */
 210         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 211                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 212
 213         fix0             = _mm_setzero_pd();
 214         fiy0             = _mm_setzero_pd();
 215         fiz0             = _mm_setzero_pd();
 216         fix1             = _mm_setzero_pd();
 217         fiy1             = _mm_setzero_pd();
 218         fiz1             = _mm_setzero_pd();
 219         fix2             = _mm_setzero_pd();
 220         fiy2             = _mm_setzero_pd();
 221         fiz2             = _mm_setzero_pd();
 222         fix3             = _mm_setzero_pd();
 223         fiy3             = _mm_setzero_pd();
 224         fiz3             = _mm_setzero_pd();
 225
 226         /* Reset potential sums */
 227         velecsum         = _mm_setzero_pd();
 228         vvdwsum          = _mm_setzero_pd();
 229
 230         /* Start inner kernel loop */
 231         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 232         {
 233
 234             /* Get j neighbor index, and coordinate index */
 235             jnrA             = jjnr[jidx];
 236             jnrB             = jjnr[jidx+1];
 237             j_coord_offsetA  = DIM*jnrA;
 238             j_coord_offsetB  = DIM*jnrB;
 239
 240             /* load j atom coordinates */
 241             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 242                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 243                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 244
 245             /* Calculate displacement vector */
 246             dx00             = _mm_sub_pd(ix0,jx0);
 247             dy00             = _mm_sub_pd(iy0,jy0);
 248             dz00             = _mm_sub_pd(iz0,jz0);
 249             dx11             = _mm_sub_pd(ix1,jx1);
 250             dy11             = _mm_sub_pd(iy1,jy1);
 251             dz11             = _mm_sub_pd(iz1,jz1);
 252             dx12             = _mm_sub_pd(ix1,jx2);
 253             dy12             = _mm_sub_pd(iy1,jy2);
 254             dz12             = _mm_sub_pd(iz1,jz2);
 255             dx13             = _mm_sub_pd(ix1,jx3);
 256             dy13             = _mm_sub_pd(iy1,jy3);
 257             dz13             = _mm_sub_pd(iz1,jz3);
 258             dx21             = _mm_sub_pd(ix2,jx1);
 259             dy21             = _mm_sub_pd(iy2,jy1);
 260             dz21             = _mm_sub_pd(iz2,jz1);
 261             dx22             = _mm_sub_pd(ix2,jx2);
 262             dy22             = _mm_sub_pd(iy2,jy2);
 263             dz22             = _mm_sub_pd(iz2,jz2);
 264             dx23             = _mm_sub_pd(ix2,jx3);
 265             dy23             = _mm_sub_pd(iy2,jy3);
 266             dz23             = _mm_sub_pd(iz2,jz3);
 267             dx31             = _mm_sub_pd(ix3,jx1);
 268             dy31             = _mm_sub_pd(iy3,jy1);
 269             dz31             = _mm_sub_pd(iz3,jz1);
 270             dx32             = _mm_sub_pd(ix3,jx2);
 271             dy32             = _mm_sub_pd(iy3,jy2);
 272             dz32             = _mm_sub_pd(iz3,jz2);
 273             dx33             = _mm_sub_pd(ix3,jx3);
 274             dy33             = _mm_sub_pd(iy3,jy3);
 275             dz33             = _mm_sub_pd(iz3,jz3);
 276
 277             /* Calculate squared distance and things based on it */
 278             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 279             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 280             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 281             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 282             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 283             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 284             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 285             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 286             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 287             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 288
 289             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 290             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 291             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 292             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 293             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 294             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 295             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 296             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 297             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 298             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 299
 300             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 301             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 302             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 303             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 304             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 305             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 306             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 307             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 308             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 309             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 310
 311             fjx0             = _mm_setzero_pd();
 312             fjy0             = _mm_setzero_pd();
 313             fjz0             = _mm_setzero_pd();
 314             fjx1             = _mm_setzero_pd();
 315             fjy1             = _mm_setzero_pd();
 316             fjz1             = _mm_setzero_pd();
 317             fjx2             = _mm_setzero_pd();
 318             fjy2             = _mm_setzero_pd();
 319             fjz2             = _mm_setzero_pd();
 320             fjx3             = _mm_setzero_pd();
 321             fjy3             = _mm_setzero_pd();
 322             fjz3             = _mm_setzero_pd();
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             r00              = _mm_mul_pd(rsq00,rinv00);
 329
 330             /* Analytical LJ-PME */
 331             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 332             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 333             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 334             exponent         = gmx_simd_exp_d(ewcljrsq);
 335             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 336             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 337             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 338             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 339             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 340             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 341             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 342             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 343
 344             /* Update potential sum for this i atom from the interaction with this j atom. */
 345             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 346
 347             fscal            = fvdw;
 348
 349             /* Calculate temporary vectorial force */
 350             tx               = _mm_mul_pd(fscal,dx00);
 351             ty               = _mm_mul_pd(fscal,dy00);
 352             tz               = _mm_mul_pd(fscal,dz00);
 353
 354             /* Update vectorial force */
 355             fix0             = _mm_add_pd(fix0,tx);
 356             fiy0             = _mm_add_pd(fiy0,ty);
 357             fiz0             = _mm_add_pd(fiz0,tz);
 358
 359             fjx0             = _mm_add_pd(fjx0,tx);
 360             fjy0             = _mm_add_pd(fjy0,ty);
 361             fjz0             = _mm_add_pd(fjz0,tz);
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             r11              = _mm_mul_pd(rsq11,rinv11);
 368
 369             /* EWALD ELECTROSTATICS */
 370
 371             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 372             ewrt             = _mm_mul_pd(r11,ewtabscale);
 373             ewitab           = _mm_cvttpd_epi32(ewrt);
 374             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 375             ewitab           = _mm_slli_epi32(ewitab,2);
 376             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 377             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 378             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 379             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 380             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 381             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 382             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 383             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 384             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 385             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 386
 387             /* Update potential sum for this i atom from the interaction with this j atom. */
 388             velecsum         = _mm_add_pd(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = _mm_mul_pd(fscal,dx11);
 394             ty               = _mm_mul_pd(fscal,dy11);
 395             tz               = _mm_mul_pd(fscal,dz11);
 396
 397             /* Update vectorial force */
 398             fix1             = _mm_add_pd(fix1,tx);
 399             fiy1             = _mm_add_pd(fiy1,ty);
 400             fiz1             = _mm_add_pd(fiz1,tz);
 401
 402             fjx1             = _mm_add_pd(fjx1,tx);
 403             fjy1             = _mm_add_pd(fjy1,ty);
 404             fjz1             = _mm_add_pd(fjz1,tz);
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             r12              = _mm_mul_pd(rsq12,rinv12);
 411
 412             /* EWALD ELECTROSTATICS */
 413
 414             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 415             ewrt             = _mm_mul_pd(r12,ewtabscale);
 416             ewitab           = _mm_cvttpd_epi32(ewrt);
 417             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 418             ewitab           = _mm_slli_epi32(ewitab,2);
 419             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 420             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 421             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 422             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 423             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 424             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 425             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 426             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 427             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 428             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 429
 430             /* Update potential sum for this i atom from the interaction with this j atom. */
 431             velecsum         = _mm_add_pd(velecsum,velec);
 432
 433             fscal            = felec;
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm_mul_pd(fscal,dx12);
 437             ty               = _mm_mul_pd(fscal,dy12);
 438             tz               = _mm_mul_pd(fscal,dz12);
 439
 440             /* Update vectorial force */
 441             fix1             = _mm_add_pd(fix1,tx);
 442             fiy1             = _mm_add_pd(fiy1,ty);
 443             fiz1             = _mm_add_pd(fiz1,tz);
 444
 445             fjx2             = _mm_add_pd(fjx2,tx);
 446             fjy2             = _mm_add_pd(fjy2,ty);
 447             fjz2             = _mm_add_pd(fjz2,tz);
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             r13              = _mm_mul_pd(rsq13,rinv13);
 454
 455             /* EWALD ELECTROSTATICS */
 456
 457             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 458             ewrt             = _mm_mul_pd(r13,ewtabscale);
 459             ewitab           = _mm_cvttpd_epi32(ewrt);
 460             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 461             ewitab           = _mm_slli_epi32(ewitab,2);
 462             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 463             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 464             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 465             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 466             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 467             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 468             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 469             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 470             velec            = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
 471             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 472
 473             /* Update potential sum for this i atom from the interaction with this j atom. */
 474             velecsum         = _mm_add_pd(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             /* Calculate temporary vectorial force */
 479             tx               = _mm_mul_pd(fscal,dx13);
 480             ty               = _mm_mul_pd(fscal,dy13);
 481             tz               = _mm_mul_pd(fscal,dz13);
 482
 483             /* Update vectorial force */
 484             fix1             = _mm_add_pd(fix1,tx);
 485             fiy1             = _mm_add_pd(fiy1,ty);
 486             fiz1             = _mm_add_pd(fiz1,tz);
 487
 488             fjx3             = _mm_add_pd(fjx3,tx);
 489             fjy3             = _mm_add_pd(fjy3,ty);
 490             fjz3             = _mm_add_pd(fjz3,tz);
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             r21              = _mm_mul_pd(rsq21,rinv21);
 497
 498             /* EWALD ELECTROSTATICS */
 499
 500             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 501             ewrt             = _mm_mul_pd(r21,ewtabscale);
 502             ewitab           = _mm_cvttpd_epi32(ewrt);
 503             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 504             ewitab           = _mm_slli_epi32(ewitab,2);
 505             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 506             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 507             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 508             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 509             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 510             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 511             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 512             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 513             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 514             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velecsum         = _mm_add_pd(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = _mm_mul_pd(fscal,dx21);
 523             ty               = _mm_mul_pd(fscal,dy21);
 524             tz               = _mm_mul_pd(fscal,dz21);
 525
 526             /* Update vectorial force */
 527             fix2             = _mm_add_pd(fix2,tx);
 528             fiy2             = _mm_add_pd(fiy2,ty);
 529             fiz2             = _mm_add_pd(fiz2,tz);
 530
 531             fjx1             = _mm_add_pd(fjx1,tx);
 532             fjy1             = _mm_add_pd(fjy1,ty);
 533             fjz1             = _mm_add_pd(fjz1,tz);
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             r22              = _mm_mul_pd(rsq22,rinv22);
 540
 541             /* EWALD ELECTROSTATICS */
 542
 543             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 544             ewrt             = _mm_mul_pd(r22,ewtabscale);
 545             ewitab           = _mm_cvttpd_epi32(ewrt);
 546             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 547             ewitab           = _mm_slli_epi32(ewitab,2);
 548             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 549             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 550             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 551             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 552             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 553             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 554             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 555             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 556             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 557             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velecsum         = _mm_add_pd(velecsum,velec);
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = _mm_mul_pd(fscal,dx22);
 566             ty               = _mm_mul_pd(fscal,dy22);
 567             tz               = _mm_mul_pd(fscal,dz22);
 568
 569             /* Update vectorial force */
 570             fix2             = _mm_add_pd(fix2,tx);
 571             fiy2             = _mm_add_pd(fiy2,ty);
 572             fiz2             = _mm_add_pd(fiz2,tz);
 573
 574             fjx2             = _mm_add_pd(fjx2,tx);
 575             fjy2             = _mm_add_pd(fjy2,ty);
 576             fjz2             = _mm_add_pd(fjz2,tz);
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             r23              = _mm_mul_pd(rsq23,rinv23);
 583
 584             /* EWALD ELECTROSTATICS */
 585
 586             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 587             ewrt             = _mm_mul_pd(r23,ewtabscale);
 588             ewitab           = _mm_cvttpd_epi32(ewrt);
 589             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 590             ewitab           = _mm_slli_epi32(ewitab,2);
 591             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 592             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 593             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 594             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 595             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 596             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 597             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 598             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 599             velec            = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
 600             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
 601
 602             /* Update potential sum for this i atom from the interaction with this j atom. */
 603             velecsum         = _mm_add_pd(velecsum,velec);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = _mm_mul_pd(fscal,dx23);
 609             ty               = _mm_mul_pd(fscal,dy23);
 610             tz               = _mm_mul_pd(fscal,dz23);
 611
 612             /* Update vectorial force */
 613             fix2             = _mm_add_pd(fix2,tx);
 614             fiy2             = _mm_add_pd(fiy2,ty);
 615             fiz2             = _mm_add_pd(fiz2,tz);
 616
 617             fjx3             = _mm_add_pd(fjx3,tx);
 618             fjy3             = _mm_add_pd(fjy3,ty);
 619             fjz3             = _mm_add_pd(fjz3,tz);
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             r31              = _mm_mul_pd(rsq31,rinv31);
 626
 627             /* EWALD ELECTROSTATICS */
 628
 629             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 630             ewrt             = _mm_mul_pd(r31,ewtabscale);
 631             ewitab           = _mm_cvttpd_epi32(ewrt);
 632             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 633             ewitab           = _mm_slli_epi32(ewitab,2);
 634             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 635             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 636             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 637             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 638             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 639             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 640             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 641             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 642             velec            = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
 643             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
 644
 645             /* Update potential sum for this i atom from the interaction with this j atom. */
 646             velecsum         = _mm_add_pd(velecsum,velec);
 647
 648             fscal            = felec;
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = _mm_mul_pd(fscal,dx31);
 652             ty               = _mm_mul_pd(fscal,dy31);
 653             tz               = _mm_mul_pd(fscal,dz31);
 654
 655             /* Update vectorial force */
 656             fix3             = _mm_add_pd(fix3,tx);
 657             fiy3             = _mm_add_pd(fiy3,ty);
 658             fiz3             = _mm_add_pd(fiz3,tz);
 659
 660             fjx1             = _mm_add_pd(fjx1,tx);
 661             fjy1             = _mm_add_pd(fjy1,ty);
 662             fjz1             = _mm_add_pd(fjz1,tz);
 663
 664             /**************************
 665              * CALCULATE INTERACTIONS *
 666              **************************/
 667
 668             r32              = _mm_mul_pd(rsq32,rinv32);
 669
 670             /* EWALD ELECTROSTATICS */
 671
 672             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 673             ewrt             = _mm_mul_pd(r32,ewtabscale);
 674             ewitab           = _mm_cvttpd_epi32(ewrt);
 675             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 676             ewitab           = _mm_slli_epi32(ewitab,2);
 677             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 678             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 679             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 680             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 681             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 682             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 683             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 684             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 685             velec            = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
 686             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
 687
 688             /* Update potential sum for this i atom from the interaction with this j atom. */
 689             velecsum         = _mm_add_pd(velecsum,velec);
 690
 691             fscal            = felec;
 692
 693             /* Calculate temporary vectorial force */
 694             tx               = _mm_mul_pd(fscal,dx32);
 695             ty               = _mm_mul_pd(fscal,dy32);
 696             tz               = _mm_mul_pd(fscal,dz32);
 697
 698             /* Update vectorial force */
 699             fix3             = _mm_add_pd(fix3,tx);
 700             fiy3             = _mm_add_pd(fiy3,ty);
 701             fiz3             = _mm_add_pd(fiz3,tz);
 702
 703             fjx2             = _mm_add_pd(fjx2,tx);
 704             fjy2             = _mm_add_pd(fjy2,ty);
 705             fjz2             = _mm_add_pd(fjz2,tz);
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             r33              = _mm_mul_pd(rsq33,rinv33);
 712
 713             /* EWALD ELECTROSTATICS */
 714
 715             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 716             ewrt             = _mm_mul_pd(r33,ewtabscale);
 717             ewitab           = _mm_cvttpd_epi32(ewrt);
 718             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 719             ewitab           = _mm_slli_epi32(ewitab,2);
 720             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 721             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 722             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 723             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 724             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 725             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 726             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 727             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 728             velec            = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
 729             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
 730
 731             /* Update potential sum for this i atom from the interaction with this j atom. */
 732             velecsum         = _mm_add_pd(velecsum,velec);
 733
 734             fscal            = felec;
 735
 736             /* Calculate temporary vectorial force */
 737             tx               = _mm_mul_pd(fscal,dx33);
 738             ty               = _mm_mul_pd(fscal,dy33);
 739             tz               = _mm_mul_pd(fscal,dz33);
 740
 741             /* Update vectorial force */
 742             fix3             = _mm_add_pd(fix3,tx);
 743             fiy3             = _mm_add_pd(fiy3,ty);
 744             fiz3             = _mm_add_pd(fiz3,tz);
 745
 746             fjx3             = _mm_add_pd(fjx3,tx);
 747             fjy3             = _mm_add_pd(fjy3,ty);
 748             fjz3             = _mm_add_pd(fjz3,tz);
 749
 750             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);
 751
 752             /* Inner loop uses 423 flops */
 753         }
 754
 755         if(jidx<j_index_end)
 756         {
 757
 758             jnrA             = jjnr[jidx];
 759             j_coord_offsetA  = DIM*jnrA;
 760
 761             /* load j atom coordinates */
 762             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 763                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 764                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 765
 766             /* Calculate displacement vector */
 767             dx00             = _mm_sub_pd(ix0,jx0);
 768             dy00             = _mm_sub_pd(iy0,jy0);
 769             dz00             = _mm_sub_pd(iz0,jz0);
 770             dx11             = _mm_sub_pd(ix1,jx1);
 771             dy11             = _mm_sub_pd(iy1,jy1);
 772             dz11             = _mm_sub_pd(iz1,jz1);
 773             dx12             = _mm_sub_pd(ix1,jx2);
 774             dy12             = _mm_sub_pd(iy1,jy2);
 775             dz12             = _mm_sub_pd(iz1,jz2);
 776             dx13             = _mm_sub_pd(ix1,jx3);
 777             dy13             = _mm_sub_pd(iy1,jy3);
 778             dz13             = _mm_sub_pd(iz1,jz3);
 779             dx21             = _mm_sub_pd(ix2,jx1);
 780             dy21             = _mm_sub_pd(iy2,jy1);
 781             dz21             = _mm_sub_pd(iz2,jz1);
 782             dx22             = _mm_sub_pd(ix2,jx2);
 783             dy22             = _mm_sub_pd(iy2,jy2);
 784             dz22             = _mm_sub_pd(iz2,jz2);
 785             dx23             = _mm_sub_pd(ix2,jx3);
 786             dy23             = _mm_sub_pd(iy2,jy3);
 787             dz23             = _mm_sub_pd(iz2,jz3);
 788             dx31             = _mm_sub_pd(ix3,jx1);
 789             dy31             = _mm_sub_pd(iy3,jy1);
 790             dz31             = _mm_sub_pd(iz3,jz1);
 791             dx32             = _mm_sub_pd(ix3,jx2);
 792             dy32             = _mm_sub_pd(iy3,jy2);
 793             dz32             = _mm_sub_pd(iz3,jz2);
 794             dx33             = _mm_sub_pd(ix3,jx3);
 795             dy33             = _mm_sub_pd(iy3,jy3);
 796             dz33             = _mm_sub_pd(iz3,jz3);
 797
 798             /* Calculate squared distance and things based on it */
 799             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 800             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 801             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 802             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 803             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 804             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 805             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 806             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 807             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 808             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 809
 810             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 811             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 812             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 813             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 814             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 815             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 816             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 817             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 818             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 819             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 820
 821             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 822             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 823             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 824             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 825             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 826             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 827             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 828             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 829             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 830             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 831
 832             fjx0             = _mm_setzero_pd();
 833             fjy0             = _mm_setzero_pd();
 834             fjz0             = _mm_setzero_pd();
 835             fjx1             = _mm_setzero_pd();
 836             fjy1             = _mm_setzero_pd();
 837             fjz1             = _mm_setzero_pd();
 838             fjx2             = _mm_setzero_pd();
 839             fjy2             = _mm_setzero_pd();
 840             fjz2             = _mm_setzero_pd();
 841             fjx3             = _mm_setzero_pd();
 842             fjy3             = _mm_setzero_pd();
 843             fjz3             = _mm_setzero_pd();
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             r00              = _mm_mul_pd(rsq00,rinv00);
 850
 851             /* Analytical LJ-PME */
 852             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 853             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 854             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 855             exponent         = gmx_simd_exp_d(ewcljrsq);
 856             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 857             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 858             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 859             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 860             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 861             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 862             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 863             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 864
 865             /* Update potential sum for this i atom from the interaction with this j atom. */
 866             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 867             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 868
 869             fscal            = fvdw;
 870
 871             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = _mm_mul_pd(fscal,dx00);
 875             ty               = _mm_mul_pd(fscal,dy00);
 876             tz               = _mm_mul_pd(fscal,dz00);
 877
 878             /* Update vectorial force */
 879             fix0             = _mm_add_pd(fix0,tx);
 880             fiy0             = _mm_add_pd(fiy0,ty);
 881             fiz0             = _mm_add_pd(fiz0,tz);
 882
 883             fjx0             = _mm_add_pd(fjx0,tx);
 884             fjy0             = _mm_add_pd(fjy0,ty);
 885             fjz0             = _mm_add_pd(fjz0,tz);
 886
 887             /**************************
 888              * CALCULATE INTERACTIONS *
 889              **************************/
 890
 891             r11              = _mm_mul_pd(rsq11,rinv11);
 892
 893             /* EWALD ELECTROSTATICS */
 894
 895             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 896             ewrt             = _mm_mul_pd(r11,ewtabscale);
 897             ewitab           = _mm_cvttpd_epi32(ewrt);
 898             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 899             ewitab           = _mm_slli_epi32(ewitab,2);
 900             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 901             ewtabD           = _mm_setzero_pd();
 902             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 903             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 904             ewtabFn          = _mm_setzero_pd();
 905             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 906             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 907             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 908             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 909             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 910
 911             /* Update potential sum for this i atom from the interaction with this j atom. */
 912             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 913             velecsum         = _mm_add_pd(velecsum,velec);
 914
 915             fscal            = felec;
 916
 917             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = _mm_mul_pd(fscal,dx11);
 921             ty               = _mm_mul_pd(fscal,dy11);
 922             tz               = _mm_mul_pd(fscal,dz11);
 923
 924             /* Update vectorial force */
 925             fix1             = _mm_add_pd(fix1,tx);
 926             fiy1             = _mm_add_pd(fiy1,ty);
 927             fiz1             = _mm_add_pd(fiz1,tz);
 928
 929             fjx1             = _mm_add_pd(fjx1,tx);
 930             fjy1             = _mm_add_pd(fjy1,ty);
 931             fjz1             = _mm_add_pd(fjz1,tz);
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             r12              = _mm_mul_pd(rsq12,rinv12);
 938
 939             /* EWALD ELECTROSTATICS */
 940
 941             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 942             ewrt             = _mm_mul_pd(r12,ewtabscale);
 943             ewitab           = _mm_cvttpd_epi32(ewrt);
 944             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 945             ewitab           = _mm_slli_epi32(ewitab,2);
 946             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 947             ewtabD           = _mm_setzero_pd();
 948             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 949             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 950             ewtabFn          = _mm_setzero_pd();
 951             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 952             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 953             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 954             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 955             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 956
 957             /* Update potential sum for this i atom from the interaction with this j atom. */
 958             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 959             velecsum         = _mm_add_pd(velecsum,velec);
 960
 961             fscal            = felec;
 962
 963             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 964
 965             /* Calculate temporary vectorial force */
 966             tx               = _mm_mul_pd(fscal,dx12);
 967             ty               = _mm_mul_pd(fscal,dy12);
 968             tz               = _mm_mul_pd(fscal,dz12);
 969
 970             /* Update vectorial force */
 971             fix1             = _mm_add_pd(fix1,tx);
 972             fiy1             = _mm_add_pd(fiy1,ty);
 973             fiz1             = _mm_add_pd(fiz1,tz);
 974
 975             fjx2             = _mm_add_pd(fjx2,tx);
 976             fjy2             = _mm_add_pd(fjy2,ty);
 977             fjz2             = _mm_add_pd(fjz2,tz);
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             r13              = _mm_mul_pd(rsq13,rinv13);
 984
 985             /* EWALD ELECTROSTATICS */
 986
 987             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 988             ewrt             = _mm_mul_pd(r13,ewtabscale);
 989             ewitab           = _mm_cvttpd_epi32(ewrt);
 990             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 991             ewitab           = _mm_slli_epi32(ewitab,2);
 992             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 993             ewtabD           = _mm_setzero_pd();
 994             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 995             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 996             ewtabFn          = _mm_setzero_pd();
 997             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 998             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 999             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1000             velec            = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1001             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1002
1003             /* Update potential sum for this i atom from the interaction with this j atom. */
1004             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1005             velecsum         = _mm_add_pd(velecsum,velec);
1006
1007             fscal            = felec;
1008
1009             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = _mm_mul_pd(fscal,dx13);
1013             ty               = _mm_mul_pd(fscal,dy13);
1014             tz               = _mm_mul_pd(fscal,dz13);
1015
1016             /* Update vectorial force */
1017             fix1             = _mm_add_pd(fix1,tx);
1018             fiy1             = _mm_add_pd(fiy1,ty);
1019             fiz1             = _mm_add_pd(fiz1,tz);
1020
1021             fjx3             = _mm_add_pd(fjx3,tx);
1022             fjy3             = _mm_add_pd(fjy3,ty);
1023             fjz3             = _mm_add_pd(fjz3,tz);
1024
1025             /**************************
1026              * CALCULATE INTERACTIONS *
1027              **************************/
1028
1029             r21              = _mm_mul_pd(rsq21,rinv21);
1030
1031             /* EWALD ELECTROSTATICS */
1032
1033             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034             ewrt             = _mm_mul_pd(r21,ewtabscale);
1035             ewitab           = _mm_cvttpd_epi32(ewrt);
1036             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1037             ewitab           = _mm_slli_epi32(ewitab,2);
1038             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1039             ewtabD           = _mm_setzero_pd();
1040             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1041             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1042             ewtabFn          = _mm_setzero_pd();
1043             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1044             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1045             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1046             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1047             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1048
1049             /* Update potential sum for this i atom from the interaction with this j atom. */
1050             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1051             velecsum         = _mm_add_pd(velecsum,velec);
1052
1053             fscal            = felec;
1054
1055             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = _mm_mul_pd(fscal,dx21);
1059             ty               = _mm_mul_pd(fscal,dy21);
1060             tz               = _mm_mul_pd(fscal,dz21);
1061
1062             /* Update vectorial force */
1063             fix2             = _mm_add_pd(fix2,tx);
1064             fiy2             = _mm_add_pd(fiy2,ty);
1065             fiz2             = _mm_add_pd(fiz2,tz);
1066
1067             fjx1             = _mm_add_pd(fjx1,tx);
1068             fjy1             = _mm_add_pd(fjy1,ty);
1069             fjz1             = _mm_add_pd(fjz1,tz);
1070
1071             /**************************
1072              * CALCULATE INTERACTIONS *
1073              **************************/
1074
1075             r22              = _mm_mul_pd(rsq22,rinv22);
1076
1077             /* EWALD ELECTROSTATICS */
1078
1079             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080             ewrt             = _mm_mul_pd(r22,ewtabscale);
1081             ewitab           = _mm_cvttpd_epi32(ewrt);
1082             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1083             ewitab           = _mm_slli_epi32(ewitab,2);
1084             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1085             ewtabD           = _mm_setzero_pd();
1086             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1087             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1088             ewtabFn          = _mm_setzero_pd();
1089             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1090             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1091             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1092             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1093             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1094
1095             /* Update potential sum for this i atom from the interaction with this j atom. */
1096             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1097             velecsum         = _mm_add_pd(velecsum,velec);
1098
1099             fscal            = felec;
1100
1101             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1102
1103             /* Calculate temporary vectorial force */
1104             tx               = _mm_mul_pd(fscal,dx22);
1105             ty               = _mm_mul_pd(fscal,dy22);
1106             tz               = _mm_mul_pd(fscal,dz22);
1107
1108             /* Update vectorial force */
1109             fix2             = _mm_add_pd(fix2,tx);
1110             fiy2             = _mm_add_pd(fiy2,ty);
1111             fiz2             = _mm_add_pd(fiz2,tz);
1112
1113             fjx2             = _mm_add_pd(fjx2,tx);
1114             fjy2             = _mm_add_pd(fjy2,ty);
1115             fjz2             = _mm_add_pd(fjz2,tz);
1116
1117             /**************************
1118              * CALCULATE INTERACTIONS *
1119              **************************/
1120
1121             r23              = _mm_mul_pd(rsq23,rinv23);
1122
1123             /* EWALD ELECTROSTATICS */
1124
1125             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1126             ewrt             = _mm_mul_pd(r23,ewtabscale);
1127             ewitab           = _mm_cvttpd_epi32(ewrt);
1128             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1129             ewitab           = _mm_slli_epi32(ewitab,2);
1130             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1131             ewtabD           = _mm_setzero_pd();
1132             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1133             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1134             ewtabFn          = _mm_setzero_pd();
1135             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1136             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1137             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1138             velec            = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1139             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1140
1141             /* Update potential sum for this i atom from the interaction with this j atom. */
1142             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1143             velecsum         = _mm_add_pd(velecsum,velec);
1144
1145             fscal            = felec;
1146
1147             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1148
1149             /* Calculate temporary vectorial force */
1150             tx               = _mm_mul_pd(fscal,dx23);
1151             ty               = _mm_mul_pd(fscal,dy23);
1152             tz               = _mm_mul_pd(fscal,dz23);
1153
1154             /* Update vectorial force */
1155             fix2             = _mm_add_pd(fix2,tx);
1156             fiy2             = _mm_add_pd(fiy2,ty);
1157             fiz2             = _mm_add_pd(fiz2,tz);
1158
1159             fjx3             = _mm_add_pd(fjx3,tx);
1160             fjy3             = _mm_add_pd(fjy3,ty);
1161             fjz3             = _mm_add_pd(fjz3,tz);
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             r31              = _mm_mul_pd(rsq31,rinv31);
1168
1169             /* EWALD ELECTROSTATICS */
1170
1171             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1172             ewrt             = _mm_mul_pd(r31,ewtabscale);
1173             ewitab           = _mm_cvttpd_epi32(ewrt);
1174             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1175             ewitab           = _mm_slli_epi32(ewitab,2);
1176             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1177             ewtabD           = _mm_setzero_pd();
1178             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1179             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1180             ewtabFn          = _mm_setzero_pd();
1181             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1182             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1183             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1184             velec            = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1185             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1186
1187             /* Update potential sum for this i atom from the interaction with this j atom. */
1188             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1189             velecsum         = _mm_add_pd(velecsum,velec);
1190
1191             fscal            = felec;
1192
1193             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1194
1195             /* Calculate temporary vectorial force */
1196             tx               = _mm_mul_pd(fscal,dx31);
1197             ty               = _mm_mul_pd(fscal,dy31);
1198             tz               = _mm_mul_pd(fscal,dz31);
1199
1200             /* Update vectorial force */
1201             fix3             = _mm_add_pd(fix3,tx);
1202             fiy3             = _mm_add_pd(fiy3,ty);
1203             fiz3             = _mm_add_pd(fiz3,tz);
1204
1205             fjx1             = _mm_add_pd(fjx1,tx);
1206             fjy1             = _mm_add_pd(fjy1,ty);
1207             fjz1             = _mm_add_pd(fjz1,tz);
1208
1209             /**************************
1210              * CALCULATE INTERACTIONS *
1211              **************************/
1212
1213             r32              = _mm_mul_pd(rsq32,rinv32);
1214
1215             /* EWALD ELECTROSTATICS */
1216
1217             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218             ewrt             = _mm_mul_pd(r32,ewtabscale);
1219             ewitab           = _mm_cvttpd_epi32(ewrt);
1220             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1221             ewitab           = _mm_slli_epi32(ewitab,2);
1222             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1223             ewtabD           = _mm_setzero_pd();
1224             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1225             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1226             ewtabFn          = _mm_setzero_pd();
1227             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1228             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1229             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1230             velec            = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1231             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1232
1233             /* Update potential sum for this i atom from the interaction with this j atom. */
1234             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1235             velecsum         = _mm_add_pd(velecsum,velec);
1236
1237             fscal            = felec;
1238
1239             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1240
1241             /* Calculate temporary vectorial force */
1242             tx               = _mm_mul_pd(fscal,dx32);
1243             ty               = _mm_mul_pd(fscal,dy32);
1244             tz               = _mm_mul_pd(fscal,dz32);
1245
1246             /* Update vectorial force */
1247             fix3             = _mm_add_pd(fix3,tx);
1248             fiy3             = _mm_add_pd(fiy3,ty);
1249             fiz3             = _mm_add_pd(fiz3,tz);
1250
1251             fjx2             = _mm_add_pd(fjx2,tx);
1252             fjy2             = _mm_add_pd(fjy2,ty);
1253             fjz2             = _mm_add_pd(fjz2,tz);
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             r33              = _mm_mul_pd(rsq33,rinv33);
1260
1261             /* EWALD ELECTROSTATICS */
1262
1263             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1264             ewrt             = _mm_mul_pd(r33,ewtabscale);
1265             ewitab           = _mm_cvttpd_epi32(ewrt);
1266             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1267             ewitab           = _mm_slli_epi32(ewitab,2);
1268             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1269             ewtabD           = _mm_setzero_pd();
1270             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1271             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1272             ewtabFn          = _mm_setzero_pd();
1273             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1274             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1275             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1276             velec            = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1277             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1278
1279             /* Update potential sum for this i atom from the interaction with this j atom. */
1280             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1281             velecsum         = _mm_add_pd(velecsum,velec);
1282
1283             fscal            = felec;
1284
1285             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1286
1287             /* Calculate temporary vectorial force */
1288             tx               = _mm_mul_pd(fscal,dx33);
1289             ty               = _mm_mul_pd(fscal,dy33);
1290             tz               = _mm_mul_pd(fscal,dz33);
1291
1292             /* Update vectorial force */
1293             fix3             = _mm_add_pd(fix3,tx);
1294             fiy3             = _mm_add_pd(fiy3,ty);
1295             fiz3             = _mm_add_pd(fiz3,tz);
1296
1297             fjx3             = _mm_add_pd(fjx3,tx);
1298             fjy3             = _mm_add_pd(fjy3,ty);
1299             fjz3             = _mm_add_pd(fjz3,tz);
1300
1301             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1302
1303             /* Inner loop uses 423 flops */
1304         }
1305
1306         /* End of innermost loop */
1307
1308         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1309                                               f+i_coord_offset,fshift+i_shift_offset);
1310
1311         ggid                        = gid[iidx];
1312         /* Update potential energies */
1313         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1314         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1315
1316         /* Increment number of inner iterations */
1317         inneriter                  += j_index_end - j_index_start;
1318
1319         /* Outer loop uses 26 flops */
1320     }
1321
1322     /* Increment number of outer iterations */
1323     outeriter        += nri;
1324
1325     /* Update outer/inner flops */
1326
1327     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*423);
1328 }
1329 /*
1330  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse4_1_double
1331  * Electrostatics interaction: Ewald
1332  * VdW interaction:            LJEwald
1333  * Geometry:                   Water4-Water4
1334  * Calculate force/pot:        Force
1335  */
1336 void
1337 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_sse4_1_double
1338                     (t_nblist                    * gmx_restrict       nlist,
1339                      rvec                        * gmx_restrict          xx,
1340                      rvec                        * gmx_restrict          ff,
1341                      t_forcerec                  * gmx_restrict          fr,
1342                      t_mdatoms                   * gmx_restrict     mdatoms,
1343                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1344                      t_nrnb                      * gmx_restrict        nrnb)
1345 {
1346     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1347      * just 0 for non-waters.
1348      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1349      * jnr indices corresponding to data put in the four positions in the SIMD register.
1350      */
1351     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1352     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1353     int              jnrA,jnrB;
1354     int              j_coord_offsetA,j_coord_offsetB;
1355     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1356     real             rcutoff_scalar;
1357     real             *shiftvec,*fshift,*x,*f;
1358     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1359     int              vdwioffset0;
1360     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1361     int              vdwioffset1;
1362     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1363     int              vdwioffset2;
1364     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1365     int              vdwioffset3;
1366     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1367     int              vdwjidx0A,vdwjidx0B;
1368     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1369     int              vdwjidx1A,vdwjidx1B;
1370     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1371     int              vdwjidx2A,vdwjidx2B;
1372     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1373     int              vdwjidx3A,vdwjidx3B;
1374     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1375     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1376     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1377     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1378     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1379     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1380     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1381     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1382     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1383     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1384     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1385     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1386     real             *charge;
1387     int              nvdwtype;
1388     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1389     int              *vdwtype;
1390     real             *vdwparam;
1391     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1392     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1393     __m128d           c6grid_00;
1394     __m128d           c6grid_11;
1395     __m128d           c6grid_12;
1396     __m128d           c6grid_13;
1397     __m128d           c6grid_21;
1398     __m128d           c6grid_22;
1399     __m128d           c6grid_23;
1400     __m128d           c6grid_31;
1401     __m128d           c6grid_32;
1402     __m128d           c6grid_33;
1403     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1404     real             *vdwgridparam;
1405     __m128d           one_half = _mm_set1_pd(0.5);
1406     __m128d           minus_one = _mm_set1_pd(-1.0);
1407     __m128i          ewitab;
1408     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1409     real             *ewtab;
1410     __m128d          dummy_mask,cutoff_mask;
1411     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1412     __m128d          one     = _mm_set1_pd(1.0);
1413     __m128d          two     = _mm_set1_pd(2.0);
1414     x                = xx[0];
1415     f                = ff[0];
1416
1417     nri              = nlist->nri;
1418     iinr             = nlist->iinr;
1419     jindex           = nlist->jindex;
1420     jjnr             = nlist->jjnr;
1421     shiftidx         = nlist->shift;
1422     gid              = nlist->gid;
1423     shiftvec         = fr->shift_vec[0];
1424     fshift           = fr->fshift[0];
1425     facel            = _mm_set1_pd(fr->epsfac);
1426     charge           = mdatoms->chargeA;
1427     nvdwtype         = fr->ntype;
1428     vdwparam         = fr->nbfp;
1429     vdwtype          = mdatoms->typeA;
1430     vdwgridparam     = fr->ljpme_c6grid;
1431     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
1432     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
1433     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1434
1435     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1436     ewtab            = fr->ic->tabq_coul_F;
1437     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1438     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1439
1440     /* Setup water-specific parameters */
1441     inr              = nlist->iinr[0];
1442     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1443     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1444     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1445     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1446
1447     jq1              = _mm_set1_pd(charge[inr+1]);
1448     jq2              = _mm_set1_pd(charge[inr+2]);
1449     jq3              = _mm_set1_pd(charge[inr+3]);
1450     vdwjidx0A        = 2*vdwtype[inr+0];
1451     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1452     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1453     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1454     qq11             = _mm_mul_pd(iq1,jq1);
1455     qq12             = _mm_mul_pd(iq1,jq2);
1456     qq13             = _mm_mul_pd(iq1,jq3);
1457     qq21             = _mm_mul_pd(iq2,jq1);
1458     qq22             = _mm_mul_pd(iq2,jq2);
1459     qq23             = _mm_mul_pd(iq2,jq3);
1460     qq31             = _mm_mul_pd(iq3,jq1);
1461     qq32             = _mm_mul_pd(iq3,jq2);
1462     qq33             = _mm_mul_pd(iq3,jq3);
1463
1464     /* Avoid stupid compiler warnings */
1465     jnrA = jnrB = 0;
1466     j_coord_offsetA = 0;
1467     j_coord_offsetB = 0;
1468
1469     outeriter        = 0;
1470     inneriter        = 0;
1471
1472     /* Start outer loop over neighborlists */
1473     for(iidx=0; iidx<nri; iidx++)
1474     {
1475         /* Load shift vector for this list */
1476         i_shift_offset   = DIM*shiftidx[iidx];
1477
1478         /* Load limits for loop over neighbors */
1479         j_index_start    = jindex[iidx];
1480         j_index_end      = jindex[iidx+1];
1481
1482         /* Get outer coordinate index */
1483         inr              = iinr[iidx];
1484         i_coord_offset   = DIM*inr;
1485
1486         /* Load i particle coords and add shift vector */
1487         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1488                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1489
1490         fix0             = _mm_setzero_pd();
1491         fiy0             = _mm_setzero_pd();
1492         fiz0             = _mm_setzero_pd();
1493         fix1             = _mm_setzero_pd();
1494         fiy1             = _mm_setzero_pd();
1495         fiz1             = _mm_setzero_pd();
1496         fix2             = _mm_setzero_pd();
1497         fiy2             = _mm_setzero_pd();
1498         fiz2             = _mm_setzero_pd();
1499         fix3             = _mm_setzero_pd();
1500         fiy3             = _mm_setzero_pd();
1501         fiz3             = _mm_setzero_pd();
1502
1503         /* Start inner kernel loop */
1504         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1505         {
1506
1507             /* Get j neighbor index, and coordinate index */
1508             jnrA             = jjnr[jidx];
1509             jnrB             = jjnr[jidx+1];
1510             j_coord_offsetA  = DIM*jnrA;
1511             j_coord_offsetB  = DIM*jnrB;
1512
1513             /* load j atom coordinates */
1514             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1515                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1516                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1517
1518             /* Calculate displacement vector */
1519             dx00             = _mm_sub_pd(ix0,jx0);
1520             dy00             = _mm_sub_pd(iy0,jy0);
1521             dz00             = _mm_sub_pd(iz0,jz0);
1522             dx11             = _mm_sub_pd(ix1,jx1);
1523             dy11             = _mm_sub_pd(iy1,jy1);
1524             dz11             = _mm_sub_pd(iz1,jz1);
1525             dx12             = _mm_sub_pd(ix1,jx2);
1526             dy12             = _mm_sub_pd(iy1,jy2);
1527             dz12             = _mm_sub_pd(iz1,jz2);
1528             dx13             = _mm_sub_pd(ix1,jx3);
1529             dy13             = _mm_sub_pd(iy1,jy3);
1530             dz13             = _mm_sub_pd(iz1,jz3);
1531             dx21             = _mm_sub_pd(ix2,jx1);
1532             dy21             = _mm_sub_pd(iy2,jy1);
1533             dz21             = _mm_sub_pd(iz2,jz1);
1534             dx22             = _mm_sub_pd(ix2,jx2);
1535             dy22             = _mm_sub_pd(iy2,jy2);
1536             dz22             = _mm_sub_pd(iz2,jz2);
1537             dx23             = _mm_sub_pd(ix2,jx3);
1538             dy23             = _mm_sub_pd(iy2,jy3);
1539             dz23             = _mm_sub_pd(iz2,jz3);
1540             dx31             = _mm_sub_pd(ix3,jx1);
1541             dy31             = _mm_sub_pd(iy3,jy1);
1542             dz31             = _mm_sub_pd(iz3,jz1);
1543             dx32             = _mm_sub_pd(ix3,jx2);
1544             dy32             = _mm_sub_pd(iy3,jy2);
1545             dz32             = _mm_sub_pd(iz3,jz2);
1546             dx33             = _mm_sub_pd(ix3,jx3);
1547             dy33             = _mm_sub_pd(iy3,jy3);
1548             dz33             = _mm_sub_pd(iz3,jz3);
1549
1550             /* Calculate squared distance and things based on it */
1551             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1552             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1553             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1554             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1555             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1556             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1557             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1558             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1559             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1560             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1561
1562             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1563             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1564             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1565             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1566             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1567             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1568             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1569             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1570             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1571             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1572
1573             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1574             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1575             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1576             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1577             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1578             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1579             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1580             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1581             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1582             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1583
1584             fjx0             = _mm_setzero_pd();
1585             fjy0             = _mm_setzero_pd();
1586             fjz0             = _mm_setzero_pd();
1587             fjx1             = _mm_setzero_pd();
1588             fjy1             = _mm_setzero_pd();
1589             fjz1             = _mm_setzero_pd();
1590             fjx2             = _mm_setzero_pd();
1591             fjy2             = _mm_setzero_pd();
1592             fjz2             = _mm_setzero_pd();
1593             fjx3             = _mm_setzero_pd();
1594             fjy3             = _mm_setzero_pd();
1595             fjz3             = _mm_setzero_pd();
1596
1597             /**************************
1598              * CALCULATE INTERACTIONS *
1599              **************************/
1600
1601             r00              = _mm_mul_pd(rsq00,rinv00);
1602
1603             /* Analytical LJ-PME */
1604             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1605             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1606             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1607             exponent         = gmx_simd_exp_d(ewcljrsq);
1608             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1609             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1610             /* f6A = 6 * C6grid * (1 - poly) */
1611             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1612             /* f6B = C6grid * exponent * beta^6 */
1613             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1614             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1615             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1616
1617             fscal            = fvdw;
1618
1619             /* Calculate temporary vectorial force */
1620             tx               = _mm_mul_pd(fscal,dx00);
1621             ty               = _mm_mul_pd(fscal,dy00);
1622             tz               = _mm_mul_pd(fscal,dz00);
1623
1624             /* Update vectorial force */
1625             fix0             = _mm_add_pd(fix0,tx);
1626             fiy0             = _mm_add_pd(fiy0,ty);
1627             fiz0             = _mm_add_pd(fiz0,tz);
1628
1629             fjx0             = _mm_add_pd(fjx0,tx);
1630             fjy0             = _mm_add_pd(fjy0,ty);
1631             fjz0             = _mm_add_pd(fjz0,tz);
1632
1633             /**************************
1634              * CALCULATE INTERACTIONS *
1635              **************************/
1636
1637             r11              = _mm_mul_pd(rsq11,rinv11);
1638
1639             /* EWALD ELECTROSTATICS */
1640
1641             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1642             ewrt             = _mm_mul_pd(r11,ewtabscale);
1643             ewitab           = _mm_cvttpd_epi32(ewrt);
1644             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1645             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1646                                          &ewtabF,&ewtabFn);
1647             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1648             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1649
1650             fscal            = felec;
1651
1652             /* Calculate temporary vectorial force */
1653             tx               = _mm_mul_pd(fscal,dx11);
1654             ty               = _mm_mul_pd(fscal,dy11);
1655             tz               = _mm_mul_pd(fscal,dz11);
1656
1657             /* Update vectorial force */
1658             fix1             = _mm_add_pd(fix1,tx);
1659             fiy1             = _mm_add_pd(fiy1,ty);
1660             fiz1             = _mm_add_pd(fiz1,tz);
1661
1662             fjx1             = _mm_add_pd(fjx1,tx);
1663             fjy1             = _mm_add_pd(fjy1,ty);
1664             fjz1             = _mm_add_pd(fjz1,tz);
1665
1666             /**************************
1667              * CALCULATE INTERACTIONS *
1668              **************************/
1669
1670             r12              = _mm_mul_pd(rsq12,rinv12);
1671
1672             /* EWALD ELECTROSTATICS */
1673
1674             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1675             ewrt             = _mm_mul_pd(r12,ewtabscale);
1676             ewitab           = _mm_cvttpd_epi32(ewrt);
1677             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1678             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1679                                          &ewtabF,&ewtabFn);
1680             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1681             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1682
1683             fscal            = felec;
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm_mul_pd(fscal,dx12);
1687             ty               = _mm_mul_pd(fscal,dy12);
1688             tz               = _mm_mul_pd(fscal,dz12);
1689
1690             /* Update vectorial force */
1691             fix1             = _mm_add_pd(fix1,tx);
1692             fiy1             = _mm_add_pd(fiy1,ty);
1693             fiz1             = _mm_add_pd(fiz1,tz);
1694
1695             fjx2             = _mm_add_pd(fjx2,tx);
1696             fjy2             = _mm_add_pd(fjy2,ty);
1697             fjz2             = _mm_add_pd(fjz2,tz);
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             r13              = _mm_mul_pd(rsq13,rinv13);
1704
1705             /* EWALD ELECTROSTATICS */
1706
1707             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1708             ewrt             = _mm_mul_pd(r13,ewtabscale);
1709             ewitab           = _mm_cvttpd_epi32(ewrt);
1710             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1711             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1712                                          &ewtabF,&ewtabFn);
1713             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1714             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1715
1716             fscal            = felec;
1717
1718             /* Calculate temporary vectorial force */
1719             tx               = _mm_mul_pd(fscal,dx13);
1720             ty               = _mm_mul_pd(fscal,dy13);
1721             tz               = _mm_mul_pd(fscal,dz13);
1722
1723             /* Update vectorial force */
1724             fix1             = _mm_add_pd(fix1,tx);
1725             fiy1             = _mm_add_pd(fiy1,ty);
1726             fiz1             = _mm_add_pd(fiz1,tz);
1727
1728             fjx3             = _mm_add_pd(fjx3,tx);
1729             fjy3             = _mm_add_pd(fjy3,ty);
1730             fjz3             = _mm_add_pd(fjz3,tz);
1731
1732             /**************************
1733              * CALCULATE INTERACTIONS *
1734              **************************/
1735
1736             r21              = _mm_mul_pd(rsq21,rinv21);
1737
1738             /* EWALD ELECTROSTATICS */
1739
1740             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1741             ewrt             = _mm_mul_pd(r21,ewtabscale);
1742             ewitab           = _mm_cvttpd_epi32(ewrt);
1743             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1744             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1745                                          &ewtabF,&ewtabFn);
1746             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1747             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1748
1749             fscal            = felec;
1750
1751             /* Calculate temporary vectorial force */
1752             tx               = _mm_mul_pd(fscal,dx21);
1753             ty               = _mm_mul_pd(fscal,dy21);
1754             tz               = _mm_mul_pd(fscal,dz21);
1755
1756             /* Update vectorial force */
1757             fix2             = _mm_add_pd(fix2,tx);
1758             fiy2             = _mm_add_pd(fiy2,ty);
1759             fiz2             = _mm_add_pd(fiz2,tz);
1760
1761             fjx1             = _mm_add_pd(fjx1,tx);
1762             fjy1             = _mm_add_pd(fjy1,ty);
1763             fjz1             = _mm_add_pd(fjz1,tz);
1764
1765             /**************************
1766              * CALCULATE INTERACTIONS *
1767              **************************/
1768
1769             r22              = _mm_mul_pd(rsq22,rinv22);
1770
1771             /* EWALD ELECTROSTATICS */
1772
1773             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1774             ewrt             = _mm_mul_pd(r22,ewtabscale);
1775             ewitab           = _mm_cvttpd_epi32(ewrt);
1776             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1777             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1778                                          &ewtabF,&ewtabFn);
1779             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1780             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1781
1782             fscal            = felec;
1783
1784             /* Calculate temporary vectorial force */
1785             tx               = _mm_mul_pd(fscal,dx22);
1786             ty               = _mm_mul_pd(fscal,dy22);
1787             tz               = _mm_mul_pd(fscal,dz22);
1788
1789             /* Update vectorial force */
1790             fix2             = _mm_add_pd(fix2,tx);
1791             fiy2             = _mm_add_pd(fiy2,ty);
1792             fiz2             = _mm_add_pd(fiz2,tz);
1793
1794             fjx2             = _mm_add_pd(fjx2,tx);
1795             fjy2             = _mm_add_pd(fjy2,ty);
1796             fjz2             = _mm_add_pd(fjz2,tz);
1797
1798             /**************************
1799              * CALCULATE INTERACTIONS *
1800              **************************/
1801
1802             r23              = _mm_mul_pd(rsq23,rinv23);
1803
1804             /* EWALD ELECTROSTATICS */
1805
1806             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1807             ewrt             = _mm_mul_pd(r23,ewtabscale);
1808             ewitab           = _mm_cvttpd_epi32(ewrt);
1809             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1810             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1811                                          &ewtabF,&ewtabFn);
1812             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1813             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1814
1815             fscal            = felec;
1816
1817             /* Calculate temporary vectorial force */
1818             tx               = _mm_mul_pd(fscal,dx23);
1819             ty               = _mm_mul_pd(fscal,dy23);
1820             tz               = _mm_mul_pd(fscal,dz23);
1821
1822             /* Update vectorial force */
1823             fix2             = _mm_add_pd(fix2,tx);
1824             fiy2             = _mm_add_pd(fiy2,ty);
1825             fiz2             = _mm_add_pd(fiz2,tz);
1826
1827             fjx3             = _mm_add_pd(fjx3,tx);
1828             fjy3             = _mm_add_pd(fjy3,ty);
1829             fjz3             = _mm_add_pd(fjz3,tz);
1830
1831             /**************************
1832              * CALCULATE INTERACTIONS *
1833              **************************/
1834
1835             r31              = _mm_mul_pd(rsq31,rinv31);
1836
1837             /* EWALD ELECTROSTATICS */
1838
1839             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1840             ewrt             = _mm_mul_pd(r31,ewtabscale);
1841             ewitab           = _mm_cvttpd_epi32(ewrt);
1842             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1843             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1844                                          &ewtabF,&ewtabFn);
1845             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1846             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1847
1848             fscal            = felec;
1849
1850             /* Calculate temporary vectorial force */
1851             tx               = _mm_mul_pd(fscal,dx31);
1852             ty               = _mm_mul_pd(fscal,dy31);
1853             tz               = _mm_mul_pd(fscal,dz31);
1854
1855             /* Update vectorial force */
1856             fix3             = _mm_add_pd(fix3,tx);
1857             fiy3             = _mm_add_pd(fiy3,ty);
1858             fiz3             = _mm_add_pd(fiz3,tz);
1859
1860             fjx1             = _mm_add_pd(fjx1,tx);
1861             fjy1             = _mm_add_pd(fjy1,ty);
1862             fjz1             = _mm_add_pd(fjz1,tz);
1863
1864             /**************************
1865              * CALCULATE INTERACTIONS *
1866              **************************/
1867
1868             r32              = _mm_mul_pd(rsq32,rinv32);
1869
1870             /* EWALD ELECTROSTATICS */
1871
1872             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1873             ewrt             = _mm_mul_pd(r32,ewtabscale);
1874             ewitab           = _mm_cvttpd_epi32(ewrt);
1875             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1876             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1877                                          &ewtabF,&ewtabFn);
1878             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1879             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1880
1881             fscal            = felec;
1882
1883             /* Calculate temporary vectorial force */
1884             tx               = _mm_mul_pd(fscal,dx32);
1885             ty               = _mm_mul_pd(fscal,dy32);
1886             tz               = _mm_mul_pd(fscal,dz32);
1887
1888             /* Update vectorial force */
1889             fix3             = _mm_add_pd(fix3,tx);
1890             fiy3             = _mm_add_pd(fiy3,ty);
1891             fiz3             = _mm_add_pd(fiz3,tz);
1892
1893             fjx2             = _mm_add_pd(fjx2,tx);
1894             fjy2             = _mm_add_pd(fjy2,ty);
1895             fjz2             = _mm_add_pd(fjz2,tz);
1896
1897             /**************************
1898              * CALCULATE INTERACTIONS *
1899              **************************/
1900
1901             r33              = _mm_mul_pd(rsq33,rinv33);
1902
1903             /* EWALD ELECTROSTATICS */
1904
1905             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1906             ewrt             = _mm_mul_pd(r33,ewtabscale);
1907             ewitab           = _mm_cvttpd_epi32(ewrt);
1908             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1909             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1910                                          &ewtabF,&ewtabFn);
1911             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1912             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1913
1914             fscal            = felec;
1915
1916             /* Calculate temporary vectorial force */
1917             tx               = _mm_mul_pd(fscal,dx33);
1918             ty               = _mm_mul_pd(fscal,dy33);
1919             tz               = _mm_mul_pd(fscal,dz33);
1920
1921             /* Update vectorial force */
1922             fix3             = _mm_add_pd(fix3,tx);
1923             fiy3             = _mm_add_pd(fiy3,ty);
1924             fiz3             = _mm_add_pd(fiz3,tz);
1925
1926             fjx3             = _mm_add_pd(fjx3,tx);
1927             fjy3             = _mm_add_pd(fjy3,ty);
1928             fjz3             = _mm_add_pd(fjz3,tz);
1929
1930             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);
1931
1932             /* Inner loop uses 373 flops */
1933         }
1934
1935         if(jidx<j_index_end)
1936         {
1937
1938             jnrA             = jjnr[jidx];
1939             j_coord_offsetA  = DIM*jnrA;
1940
1941             /* load j atom coordinates */
1942             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1943                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1944                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1945
1946             /* Calculate displacement vector */
1947             dx00             = _mm_sub_pd(ix0,jx0);
1948             dy00             = _mm_sub_pd(iy0,jy0);
1949             dz00             = _mm_sub_pd(iz0,jz0);
1950             dx11             = _mm_sub_pd(ix1,jx1);
1951             dy11             = _mm_sub_pd(iy1,jy1);
1952             dz11             = _mm_sub_pd(iz1,jz1);
1953             dx12             = _mm_sub_pd(ix1,jx2);
1954             dy12             = _mm_sub_pd(iy1,jy2);
1955             dz12             = _mm_sub_pd(iz1,jz2);
1956             dx13             = _mm_sub_pd(ix1,jx3);
1957             dy13             = _mm_sub_pd(iy1,jy3);
1958             dz13             = _mm_sub_pd(iz1,jz3);
1959             dx21             = _mm_sub_pd(ix2,jx1);
1960             dy21             = _mm_sub_pd(iy2,jy1);
1961             dz21             = _mm_sub_pd(iz2,jz1);
1962             dx22             = _mm_sub_pd(ix2,jx2);
1963             dy22             = _mm_sub_pd(iy2,jy2);
1964             dz22             = _mm_sub_pd(iz2,jz2);
1965             dx23             = _mm_sub_pd(ix2,jx3);
1966             dy23             = _mm_sub_pd(iy2,jy3);
1967             dz23             = _mm_sub_pd(iz2,jz3);
1968             dx31             = _mm_sub_pd(ix3,jx1);
1969             dy31             = _mm_sub_pd(iy3,jy1);
1970             dz31             = _mm_sub_pd(iz3,jz1);
1971             dx32             = _mm_sub_pd(ix3,jx2);
1972             dy32             = _mm_sub_pd(iy3,jy2);
1973             dz32             = _mm_sub_pd(iz3,jz2);
1974             dx33             = _mm_sub_pd(ix3,jx3);
1975             dy33             = _mm_sub_pd(iy3,jy3);
1976             dz33             = _mm_sub_pd(iz3,jz3);
1977
1978             /* Calculate squared distance and things based on it */
1979             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1980             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1981             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1982             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1983             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1984             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1985             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1986             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1987             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1988             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1989
1990             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1991             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1992             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1993             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1994             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1995             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1996             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1997             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1998             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1999             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2000
2001             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2002             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2003             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2004             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
2005             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2006             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2007             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
2008             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
2009             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
2010             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
2011
2012             fjx0             = _mm_setzero_pd();
2013             fjy0             = _mm_setzero_pd();
2014             fjz0             = _mm_setzero_pd();
2015             fjx1             = _mm_setzero_pd();
2016             fjy1             = _mm_setzero_pd();
2017             fjz1             = _mm_setzero_pd();
2018             fjx2             = _mm_setzero_pd();
2019             fjy2             = _mm_setzero_pd();
2020             fjz2             = _mm_setzero_pd();
2021             fjx3             = _mm_setzero_pd();
2022             fjy3             = _mm_setzero_pd();
2023             fjz3             = _mm_setzero_pd();
2024
2025             /**************************
2026              * CALCULATE INTERACTIONS *
2027              **************************/
2028
2029             r00              = _mm_mul_pd(rsq00,rinv00);
2030
2031             /* Analytical LJ-PME */
2032             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2033             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
2034             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2035             exponent         = gmx_simd_exp_d(ewcljrsq);
2036             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2037             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
2038             /* f6A = 6 * C6grid * (1 - poly) */
2039             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2040             /* f6B = C6grid * exponent * beta^6 */
2041             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2042             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2043             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2044
2045             fscal            = fvdw;
2046
2047             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2048
2049             /* Calculate temporary vectorial force */
2050             tx               = _mm_mul_pd(fscal,dx00);
2051             ty               = _mm_mul_pd(fscal,dy00);
2052             tz               = _mm_mul_pd(fscal,dz00);
2053
2054             /* Update vectorial force */
2055             fix0             = _mm_add_pd(fix0,tx);
2056             fiy0             = _mm_add_pd(fiy0,ty);
2057             fiz0             = _mm_add_pd(fiz0,tz);
2058
2059             fjx0             = _mm_add_pd(fjx0,tx);
2060             fjy0             = _mm_add_pd(fjy0,ty);
2061             fjz0             = _mm_add_pd(fjz0,tz);
2062
2063             /**************************
2064              * CALCULATE INTERACTIONS *
2065              **************************/
2066
2067             r11              = _mm_mul_pd(rsq11,rinv11);
2068
2069             /* EWALD ELECTROSTATICS */
2070
2071             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2072             ewrt             = _mm_mul_pd(r11,ewtabscale);
2073             ewitab           = _mm_cvttpd_epi32(ewrt);
2074             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2075             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2076             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2077             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2078
2079             fscal            = felec;
2080
2081             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2082
2083             /* Calculate temporary vectorial force */
2084             tx               = _mm_mul_pd(fscal,dx11);
2085             ty               = _mm_mul_pd(fscal,dy11);
2086             tz               = _mm_mul_pd(fscal,dz11);
2087
2088             /* Update vectorial force */
2089             fix1             = _mm_add_pd(fix1,tx);
2090             fiy1             = _mm_add_pd(fiy1,ty);
2091             fiz1             = _mm_add_pd(fiz1,tz);
2092
2093             fjx1             = _mm_add_pd(fjx1,tx);
2094             fjy1             = _mm_add_pd(fjy1,ty);
2095             fjz1             = _mm_add_pd(fjz1,tz);
2096
2097             /**************************
2098              * CALCULATE INTERACTIONS *
2099              **************************/
2100
2101             r12              = _mm_mul_pd(rsq12,rinv12);
2102
2103             /* EWALD ELECTROSTATICS */
2104
2105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2106             ewrt             = _mm_mul_pd(r12,ewtabscale);
2107             ewitab           = _mm_cvttpd_epi32(ewrt);
2108             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2109             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2110             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2111             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2112
2113             fscal            = felec;
2114
2115             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2116
2117             /* Calculate temporary vectorial force */
2118             tx               = _mm_mul_pd(fscal,dx12);
2119             ty               = _mm_mul_pd(fscal,dy12);
2120             tz               = _mm_mul_pd(fscal,dz12);
2121
2122             /* Update vectorial force */
2123             fix1             = _mm_add_pd(fix1,tx);
2124             fiy1             = _mm_add_pd(fiy1,ty);
2125             fiz1             = _mm_add_pd(fiz1,tz);
2126
2127             fjx2             = _mm_add_pd(fjx2,tx);
2128             fjy2             = _mm_add_pd(fjy2,ty);
2129             fjz2             = _mm_add_pd(fjz2,tz);
2130
2131             /**************************
2132              * CALCULATE INTERACTIONS *
2133              **************************/
2134
2135             r13              = _mm_mul_pd(rsq13,rinv13);
2136
2137             /* EWALD ELECTROSTATICS */
2138
2139             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2140             ewrt             = _mm_mul_pd(r13,ewtabscale);
2141             ewitab           = _mm_cvttpd_epi32(ewrt);
2142             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2143             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2144             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2145             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2146
2147             fscal            = felec;
2148
2149             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2150
2151             /* Calculate temporary vectorial force */
2152             tx               = _mm_mul_pd(fscal,dx13);
2153             ty               = _mm_mul_pd(fscal,dy13);
2154             tz               = _mm_mul_pd(fscal,dz13);
2155
2156             /* Update vectorial force */
2157             fix1             = _mm_add_pd(fix1,tx);
2158             fiy1             = _mm_add_pd(fiy1,ty);
2159             fiz1             = _mm_add_pd(fiz1,tz);
2160
2161             fjx3             = _mm_add_pd(fjx3,tx);
2162             fjy3             = _mm_add_pd(fjy3,ty);
2163             fjz3             = _mm_add_pd(fjz3,tz);
2164
2165             /**************************
2166              * CALCULATE INTERACTIONS *
2167              **************************/
2168
2169             r21              = _mm_mul_pd(rsq21,rinv21);
2170
2171             /* EWALD ELECTROSTATICS */
2172
2173             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2174             ewrt             = _mm_mul_pd(r21,ewtabscale);
2175             ewitab           = _mm_cvttpd_epi32(ewrt);
2176             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2177             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2178             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2179             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2180
2181             fscal            = felec;
2182
2183             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2184
2185             /* Calculate temporary vectorial force */
2186             tx               = _mm_mul_pd(fscal,dx21);
2187             ty               = _mm_mul_pd(fscal,dy21);
2188             tz               = _mm_mul_pd(fscal,dz21);
2189
2190             /* Update vectorial force */
2191             fix2             = _mm_add_pd(fix2,tx);
2192             fiy2             = _mm_add_pd(fiy2,ty);
2193             fiz2             = _mm_add_pd(fiz2,tz);
2194
2195             fjx1             = _mm_add_pd(fjx1,tx);
2196             fjy1             = _mm_add_pd(fjy1,ty);
2197             fjz1             = _mm_add_pd(fjz1,tz);
2198
2199             /**************************
2200              * CALCULATE INTERACTIONS *
2201              **************************/
2202
2203             r22              = _mm_mul_pd(rsq22,rinv22);
2204
2205             /* EWALD ELECTROSTATICS */
2206
2207             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2208             ewrt             = _mm_mul_pd(r22,ewtabscale);
2209             ewitab           = _mm_cvttpd_epi32(ewrt);
2210             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2211             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2212             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2213             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2214
2215             fscal            = felec;
2216
2217             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2218
2219             /* Calculate temporary vectorial force */
2220             tx               = _mm_mul_pd(fscal,dx22);
2221             ty               = _mm_mul_pd(fscal,dy22);
2222             tz               = _mm_mul_pd(fscal,dz22);
2223
2224             /* Update vectorial force */
2225             fix2             = _mm_add_pd(fix2,tx);
2226             fiy2             = _mm_add_pd(fiy2,ty);
2227             fiz2             = _mm_add_pd(fiz2,tz);
2228
2229             fjx2             = _mm_add_pd(fjx2,tx);
2230             fjy2             = _mm_add_pd(fjy2,ty);
2231             fjz2             = _mm_add_pd(fjz2,tz);
2232
2233             /**************************
2234              * CALCULATE INTERACTIONS *
2235              **************************/
2236
2237             r23              = _mm_mul_pd(rsq23,rinv23);
2238
2239             /* EWALD ELECTROSTATICS */
2240
2241             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2242             ewrt             = _mm_mul_pd(r23,ewtabscale);
2243             ewitab           = _mm_cvttpd_epi32(ewrt);
2244             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2245             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2246             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2247             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2248
2249             fscal            = felec;
2250
2251             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2252
2253             /* Calculate temporary vectorial force */
2254             tx               = _mm_mul_pd(fscal,dx23);
2255             ty               = _mm_mul_pd(fscal,dy23);
2256             tz               = _mm_mul_pd(fscal,dz23);
2257
2258             /* Update vectorial force */
2259             fix2             = _mm_add_pd(fix2,tx);
2260             fiy2             = _mm_add_pd(fiy2,ty);
2261             fiz2             = _mm_add_pd(fiz2,tz);
2262
2263             fjx3             = _mm_add_pd(fjx3,tx);
2264             fjy3             = _mm_add_pd(fjy3,ty);
2265             fjz3             = _mm_add_pd(fjz3,tz);
2266
2267             /**************************
2268              * CALCULATE INTERACTIONS *
2269              **************************/
2270
2271             r31              = _mm_mul_pd(rsq31,rinv31);
2272
2273             /* EWALD ELECTROSTATICS */
2274
2275             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2276             ewrt             = _mm_mul_pd(r31,ewtabscale);
2277             ewitab           = _mm_cvttpd_epi32(ewrt);
2278             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2279             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2280             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2281             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2282
2283             fscal            = felec;
2284
2285             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2286
2287             /* Calculate temporary vectorial force */
2288             tx               = _mm_mul_pd(fscal,dx31);
2289             ty               = _mm_mul_pd(fscal,dy31);
2290             tz               = _mm_mul_pd(fscal,dz31);
2291
2292             /* Update vectorial force */
2293             fix3             = _mm_add_pd(fix3,tx);
2294             fiy3             = _mm_add_pd(fiy3,ty);
2295             fiz3             = _mm_add_pd(fiz3,tz);
2296
2297             fjx1             = _mm_add_pd(fjx1,tx);
2298             fjy1             = _mm_add_pd(fjy1,ty);
2299             fjz1             = _mm_add_pd(fjz1,tz);
2300
2301             /**************************
2302              * CALCULATE INTERACTIONS *
2303              **************************/
2304
2305             r32              = _mm_mul_pd(rsq32,rinv32);
2306
2307             /* EWALD ELECTROSTATICS */
2308
2309             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2310             ewrt             = _mm_mul_pd(r32,ewtabscale);
2311             ewitab           = _mm_cvttpd_epi32(ewrt);
2312             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2316
2317             fscal            = felec;
2318
2319             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2320
2321             /* Calculate temporary vectorial force */
2322             tx               = _mm_mul_pd(fscal,dx32);
2323             ty               = _mm_mul_pd(fscal,dy32);
2324             tz               = _mm_mul_pd(fscal,dz32);
2325
2326             /* Update vectorial force */
2327             fix3             = _mm_add_pd(fix3,tx);
2328             fiy3             = _mm_add_pd(fiy3,ty);
2329             fiz3             = _mm_add_pd(fiz3,tz);
2330
2331             fjx2             = _mm_add_pd(fjx2,tx);
2332             fjy2             = _mm_add_pd(fjy2,ty);
2333             fjz2             = _mm_add_pd(fjz2,tz);
2334
2335             /**************************
2336              * CALCULATE INTERACTIONS *
2337              **************************/
2338
2339             r33              = _mm_mul_pd(rsq33,rinv33);
2340
2341             /* EWALD ELECTROSTATICS */
2342
2343             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2344             ewrt             = _mm_mul_pd(r33,ewtabscale);
2345             ewitab           = _mm_cvttpd_epi32(ewrt);
2346             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2347             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2348             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2349             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2350
2351             fscal            = felec;
2352
2353             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2354
2355             /* Calculate temporary vectorial force */
2356             tx               = _mm_mul_pd(fscal,dx33);
2357             ty               = _mm_mul_pd(fscal,dy33);
2358             tz               = _mm_mul_pd(fscal,dz33);
2359
2360             /* Update vectorial force */
2361             fix3             = _mm_add_pd(fix3,tx);
2362             fiy3             = _mm_add_pd(fiy3,ty);
2363             fiz3             = _mm_add_pd(fiz3,tz);
2364
2365             fjx3             = _mm_add_pd(fjx3,tx);
2366             fjy3             = _mm_add_pd(fjy3,ty);
2367             fjz3             = _mm_add_pd(fjz3,tz);
2368
2369             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2370
2371             /* Inner loop uses 373 flops */
2372         }
2373
2374         /* End of innermost loop */
2375
2376         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2377                                               f+i_coord_offset,fshift+i_shift_offset);
2378
2379         /* Increment number of inner iterations */
2380         inneriter                  += j_index_end - j_index_start;
2381
2382         /* Outer loop uses 24 flops */
2383     }
2384
2385     /* Increment number of outer iterations */
2386     outeriter        += nri;
2387
2388     /* Update outer/inner flops */
2389
2390     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*373);
2391 }