src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_sse4_1_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128i          ewitab;
 110     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 111     real             *ewtab;
 112     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 113     real             rswitch_scalar,d_scalar;
 114     __m128d          dummy_mask,cutoff_mask;
 115     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 116     __m128d          one     = _mm_set1_pd(1.0);
 117     __m128d          two     = _mm_set1_pd(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_pd(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 138     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 143     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 144     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = _mm_set1_pd(charge[inr+0]);
 148     jq1              = _mm_set1_pd(charge[inr+1]);
 149     jq2              = _mm_set1_pd(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _mm_mul_pd(iq0,jq0);
 152     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq01             = _mm_mul_pd(iq0,jq1);
 155     qq02             = _mm_mul_pd(iq0,jq2);
 156     qq10             = _mm_mul_pd(iq1,jq0);
 157     qq11             = _mm_mul_pd(iq1,jq1);
 158     qq12             = _mm_mul_pd(iq1,jq2);
 159     qq20             = _mm_mul_pd(iq2,jq0);
 160     qq21             = _mm_mul_pd(iq2,jq1);
 161     qq22             = _mm_mul_pd(iq2,jq2);
 162
 163     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 164     rcutoff_scalar   = fr->rcoulomb;
 165     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 166     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 167
 168     rswitch_scalar   = fr->rcoulomb_switch;
 169     rswitch          = _mm_set1_pd(rswitch_scalar);
 170     /* Setup switch parameters */
 171     d_scalar         = rcutoff_scalar-rswitch_scalar;
 172     d                = _mm_set1_pd(d_scalar);
 173     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 174     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 175     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 176     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 177     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 178     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 179
 180     /* Avoid stupid compiler warnings */
 181     jnrA = jnrB = 0;
 182     j_coord_offsetA = 0;
 183     j_coord_offsetB = 0;
 184
 185     outeriter        = 0;
 186     inneriter        = 0;
 187
 188     /* Start outer loop over neighborlists */
 189     for(iidx=0; iidx<nri; iidx++)
 190     {
 191         /* Load shift vector for this list */
 192         i_shift_offset   = DIM*shiftidx[iidx];
 193
 194         /* Load limits for loop over neighbors */
 195         j_index_start    = jindex[iidx];
 196         j_index_end      = jindex[iidx+1];
 197
 198         /* Get outer coordinate index */
 199         inr              = iinr[iidx];
 200         i_coord_offset   = DIM*inr;
 201
 202         /* Load i particle coords and add shift vector */
 203         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 204                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 205
 206         fix0             = _mm_setzero_pd();
 207         fiy0             = _mm_setzero_pd();
 208         fiz0             = _mm_setzero_pd();
 209         fix1             = _mm_setzero_pd();
 210         fiy1             = _mm_setzero_pd();
 211         fiz1             = _mm_setzero_pd();
 212         fix2             = _mm_setzero_pd();
 213         fiy2             = _mm_setzero_pd();
 214         fiz2             = _mm_setzero_pd();
 215
 216         /* Reset potential sums */
 217         velecsum         = _mm_setzero_pd();
 218         vvdwsum          = _mm_setzero_pd();
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 222         {
 223
 224             /* Get j neighbor index, and coordinate index */
 225             jnrA             = jjnr[jidx];
 226             jnrB             = jjnr[jidx+1];
 227             j_coord_offsetA  = DIM*jnrA;
 228             j_coord_offsetB  = DIM*jnrB;
 229
 230             /* load j atom coordinates */
 231             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 232                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 233
 234             /* Calculate displacement vector */
 235             dx00             = _mm_sub_pd(ix0,jx0);
 236             dy00             = _mm_sub_pd(iy0,jy0);
 237             dz00             = _mm_sub_pd(iz0,jz0);
 238             dx01             = _mm_sub_pd(ix0,jx1);
 239             dy01             = _mm_sub_pd(iy0,jy1);
 240             dz01             = _mm_sub_pd(iz0,jz1);
 241             dx02             = _mm_sub_pd(ix0,jx2);
 242             dy02             = _mm_sub_pd(iy0,jy2);
 243             dz02             = _mm_sub_pd(iz0,jz2);
 244             dx10             = _mm_sub_pd(ix1,jx0);
 245             dy10             = _mm_sub_pd(iy1,jy0);
 246             dz10             = _mm_sub_pd(iz1,jz0);
 247             dx11             = _mm_sub_pd(ix1,jx1);
 248             dy11             = _mm_sub_pd(iy1,jy1);
 249             dz11             = _mm_sub_pd(iz1,jz1);
 250             dx12             = _mm_sub_pd(ix1,jx2);
 251             dy12             = _mm_sub_pd(iy1,jy2);
 252             dz12             = _mm_sub_pd(iz1,jz2);
 253             dx20             = _mm_sub_pd(ix2,jx0);
 254             dy20             = _mm_sub_pd(iy2,jy0);
 255             dz20             = _mm_sub_pd(iz2,jz0);
 256             dx21             = _mm_sub_pd(ix2,jx1);
 257             dy21             = _mm_sub_pd(iy2,jy1);
 258             dz21             = _mm_sub_pd(iz2,jz1);
 259             dx22             = _mm_sub_pd(ix2,jx2);
 260             dy22             = _mm_sub_pd(iy2,jy2);
 261             dz22             = _mm_sub_pd(iz2,jz2);
 262
 263             /* Calculate squared distance and things based on it */
 264             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 265             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 266             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 267             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 268             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 269             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 270             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 271             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 272             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 273
 274             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 275             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 276             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 277             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 278             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 279             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 280             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 281             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 282             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 283
 284             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 285             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 286             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 287             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 288             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 289             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 290             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 291             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 292             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 293
 294             fjx0             = _mm_setzero_pd();
 295             fjy0             = _mm_setzero_pd();
 296             fjz0             = _mm_setzero_pd();
 297             fjx1             = _mm_setzero_pd();
 298             fjy1             = _mm_setzero_pd();
 299             fjz1             = _mm_setzero_pd();
 300             fjx2             = _mm_setzero_pd();
 301             fjy2             = _mm_setzero_pd();
 302             fjz2             = _mm_setzero_pd();
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_mm_any_lt(rsq00,rcutoff2))
 309             {
 310
 311             r00              = _mm_mul_pd(rsq00,rinv00);
 312
 313             /* EWALD ELECTROSTATICS */
 314
 315             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 316             ewrt             = _mm_mul_pd(r00,ewtabscale);
 317             ewitab           = _mm_cvttpd_epi32(ewrt);
 318             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 319             ewitab           = _mm_slli_epi32(ewitab,2);
 320             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 321             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 322             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 323             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 324             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 325             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 326             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 327             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 328             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 329             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 330
 331             /* LENNARD-JONES DISPERSION/REPULSION */
 332
 333             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 334             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 335             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 336             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 337             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 338
 339             d                = _mm_sub_pd(r00,rswitch);
 340             d                = _mm_max_pd(d,_mm_setzero_pd());
 341             d2               = _mm_mul_pd(d,d);
 342             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 343
 344             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 345
 346             /* Evaluate switch function */
 347             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 348             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
 349             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 350             velec            = _mm_mul_pd(velec,sw);
 351             vvdw             = _mm_mul_pd(vvdw,sw);
 352             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 353
 354             /* Update potential sum for this i atom from the interaction with this j atom. */
 355             velec            = _mm_and_pd(velec,cutoff_mask);
 356             velecsum         = _mm_add_pd(velecsum,velec);
 357             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 358             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 359
 360             fscal            = _mm_add_pd(felec,fvdw);
 361
 362             fscal            = _mm_and_pd(fscal,cutoff_mask);
 363
 364             /* Calculate temporary vectorial force */
 365             tx               = _mm_mul_pd(fscal,dx00);
 366             ty               = _mm_mul_pd(fscal,dy00);
 367             tz               = _mm_mul_pd(fscal,dz00);
 368
 369             /* Update vectorial force */
 370             fix0             = _mm_add_pd(fix0,tx);
 371             fiy0             = _mm_add_pd(fiy0,ty);
 372             fiz0             = _mm_add_pd(fiz0,tz);
 373
 374             fjx0             = _mm_add_pd(fjx0,tx);
 375             fjy0             = _mm_add_pd(fjy0,ty);
 376             fjz0             = _mm_add_pd(fjz0,tz);
 377
 378             }
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (gmx_mm_any_lt(rsq01,rcutoff2))
 385             {
 386
 387             r01              = _mm_mul_pd(rsq01,rinv01);
 388
 389             /* EWALD ELECTROSTATICS */
 390
 391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 392             ewrt             = _mm_mul_pd(r01,ewtabscale);
 393             ewitab           = _mm_cvttpd_epi32(ewrt);
 394             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 395             ewitab           = _mm_slli_epi32(ewitab,2);
 396             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 397             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 398             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 399             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 400             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 401             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 402             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 403             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 404             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 405             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 406
 407             d                = _mm_sub_pd(r01,rswitch);
 408             d                = _mm_max_pd(d,_mm_setzero_pd());
 409             d2               = _mm_mul_pd(d,d);
 410             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 411
 412             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 413
 414             /* Evaluate switch function */
 415             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 416             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
 417             velec            = _mm_mul_pd(velec,sw);
 418             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_and_pd(velec,cutoff_mask);
 422             velecsum         = _mm_add_pd(velecsum,velec);
 423
 424             fscal            = felec;
 425
 426             fscal            = _mm_and_pd(fscal,cutoff_mask);
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_pd(fscal,dx01);
 430             ty               = _mm_mul_pd(fscal,dy01);
 431             tz               = _mm_mul_pd(fscal,dz01);
 432
 433             /* Update vectorial force */
 434             fix0             = _mm_add_pd(fix0,tx);
 435             fiy0             = _mm_add_pd(fiy0,ty);
 436             fiz0             = _mm_add_pd(fiz0,tz);
 437
 438             fjx1             = _mm_add_pd(fjx1,tx);
 439             fjy1             = _mm_add_pd(fjy1,ty);
 440             fjz1             = _mm_add_pd(fjz1,tz);
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (gmx_mm_any_lt(rsq02,rcutoff2))
 449             {
 450
 451             r02              = _mm_mul_pd(rsq02,rinv02);
 452
 453             /* EWALD ELECTROSTATICS */
 454
 455             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 456             ewrt             = _mm_mul_pd(r02,ewtabscale);
 457             ewitab           = _mm_cvttpd_epi32(ewrt);
 458             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 459             ewitab           = _mm_slli_epi32(ewitab,2);
 460             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 461             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 462             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 463             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 464             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 465             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 466             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 467             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 468             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 469             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 470
 471             d                = _mm_sub_pd(r02,rswitch);
 472             d                = _mm_max_pd(d,_mm_setzero_pd());
 473             d2               = _mm_mul_pd(d,d);
 474             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 475
 476             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 477
 478             /* Evaluate switch function */
 479             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 480             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
 481             velec            = _mm_mul_pd(velec,sw);
 482             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 483
 484             /* Update potential sum for this i atom from the interaction with this j atom. */
 485             velec            = _mm_and_pd(velec,cutoff_mask);
 486             velecsum         = _mm_add_pd(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             fscal            = _mm_and_pd(fscal,cutoff_mask);
 491
 492             /* Calculate temporary vectorial force */
 493             tx               = _mm_mul_pd(fscal,dx02);
 494             ty               = _mm_mul_pd(fscal,dy02);
 495             tz               = _mm_mul_pd(fscal,dz02);
 496
 497             /* Update vectorial force */
 498             fix0             = _mm_add_pd(fix0,tx);
 499             fiy0             = _mm_add_pd(fiy0,ty);
 500             fiz0             = _mm_add_pd(fiz0,tz);
 501
 502             fjx2             = _mm_add_pd(fjx2,tx);
 503             fjy2             = _mm_add_pd(fjy2,ty);
 504             fjz2             = _mm_add_pd(fjz2,tz);
 505
 506             }
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             if (gmx_mm_any_lt(rsq10,rcutoff2))
 513             {
 514
 515             r10              = _mm_mul_pd(rsq10,rinv10);
 516
 517             /* EWALD ELECTROSTATICS */
 518
 519             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 520             ewrt             = _mm_mul_pd(r10,ewtabscale);
 521             ewitab           = _mm_cvttpd_epi32(ewrt);
 522             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 523             ewitab           = _mm_slli_epi32(ewitab,2);
 524             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 525             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 526             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 527             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 528             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 529             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 530             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 531             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 532             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 533             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 534
 535             d                = _mm_sub_pd(r10,rswitch);
 536             d                = _mm_max_pd(d,_mm_setzero_pd());
 537             d2               = _mm_mul_pd(d,d);
 538             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 539
 540             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 541
 542             /* Evaluate switch function */
 543             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 544             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 545             velec            = _mm_mul_pd(velec,sw);
 546             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 547
 548             /* Update potential sum for this i atom from the interaction with this j atom. */
 549             velec            = _mm_and_pd(velec,cutoff_mask);
 550             velecsum         = _mm_add_pd(velecsum,velec);
 551
 552             fscal            = felec;
 553
 554             fscal            = _mm_and_pd(fscal,cutoff_mask);
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = _mm_mul_pd(fscal,dx10);
 558             ty               = _mm_mul_pd(fscal,dy10);
 559             tz               = _mm_mul_pd(fscal,dz10);
 560
 561             /* Update vectorial force */
 562             fix1             = _mm_add_pd(fix1,tx);
 563             fiy1             = _mm_add_pd(fiy1,ty);
 564             fiz1             = _mm_add_pd(fiz1,tz);
 565
 566             fjx0             = _mm_add_pd(fjx0,tx);
 567             fjy0             = _mm_add_pd(fjy0,ty);
 568             fjz0             = _mm_add_pd(fjz0,tz);
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (gmx_mm_any_lt(rsq11,rcutoff2))
 577             {
 578
 579             r11              = _mm_mul_pd(rsq11,rinv11);
 580
 581             /* EWALD ELECTROSTATICS */
 582
 583             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 584             ewrt             = _mm_mul_pd(r11,ewtabscale);
 585             ewitab           = _mm_cvttpd_epi32(ewrt);
 586             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 587             ewitab           = _mm_slli_epi32(ewitab,2);
 588             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 589             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 590             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 591             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 592             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 593             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 594             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 595             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 596             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 597             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 598
 599             d                = _mm_sub_pd(r11,rswitch);
 600             d                = _mm_max_pd(d,_mm_setzero_pd());
 601             d2               = _mm_mul_pd(d,d);
 602             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 603
 604             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 605
 606             /* Evaluate switch function */
 607             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 608             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
 609             velec            = _mm_mul_pd(velec,sw);
 610             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 611
 612             /* Update potential sum for this i atom from the interaction with this j atom. */
 613             velec            = _mm_and_pd(velec,cutoff_mask);
 614             velecsum         = _mm_add_pd(velecsum,velec);
 615
 616             fscal            = felec;
 617
 618             fscal            = _mm_and_pd(fscal,cutoff_mask);
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = _mm_mul_pd(fscal,dx11);
 622             ty               = _mm_mul_pd(fscal,dy11);
 623             tz               = _mm_mul_pd(fscal,dz11);
 624
 625             /* Update vectorial force */
 626             fix1             = _mm_add_pd(fix1,tx);
 627             fiy1             = _mm_add_pd(fiy1,ty);
 628             fiz1             = _mm_add_pd(fiz1,tz);
 629
 630             fjx1             = _mm_add_pd(fjx1,tx);
 631             fjy1             = _mm_add_pd(fjy1,ty);
 632             fjz1             = _mm_add_pd(fjz1,tz);
 633
 634             }
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             if (gmx_mm_any_lt(rsq12,rcutoff2))
 641             {
 642
 643             r12              = _mm_mul_pd(rsq12,rinv12);
 644
 645             /* EWALD ELECTROSTATICS */
 646
 647             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 648             ewrt             = _mm_mul_pd(r12,ewtabscale);
 649             ewitab           = _mm_cvttpd_epi32(ewrt);
 650             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 651             ewitab           = _mm_slli_epi32(ewitab,2);
 652             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 653             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 654             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 655             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 656             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 657             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 658             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 659             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 660             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 661             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 662
 663             d                = _mm_sub_pd(r12,rswitch);
 664             d                = _mm_max_pd(d,_mm_setzero_pd());
 665             d2               = _mm_mul_pd(d,d);
 666             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 667
 668             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 669
 670             /* Evaluate switch function */
 671             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 672             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
 673             velec            = _mm_mul_pd(velec,sw);
 674             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 675
 676             /* Update potential sum for this i atom from the interaction with this j atom. */
 677             velec            = _mm_and_pd(velec,cutoff_mask);
 678             velecsum         = _mm_add_pd(velecsum,velec);
 679
 680             fscal            = felec;
 681
 682             fscal            = _mm_and_pd(fscal,cutoff_mask);
 683
 684             /* Calculate temporary vectorial force */
 685             tx               = _mm_mul_pd(fscal,dx12);
 686             ty               = _mm_mul_pd(fscal,dy12);
 687             tz               = _mm_mul_pd(fscal,dz12);
 688
 689             /* Update vectorial force */
 690             fix1             = _mm_add_pd(fix1,tx);
 691             fiy1             = _mm_add_pd(fiy1,ty);
 692             fiz1             = _mm_add_pd(fiz1,tz);
 693
 694             fjx2             = _mm_add_pd(fjx2,tx);
 695             fjy2             = _mm_add_pd(fjy2,ty);
 696             fjz2             = _mm_add_pd(fjz2,tz);
 697
 698             }
 699
 700             /**************************
 701              * CALCULATE INTERACTIONS *
 702              **************************/
 703
 704             if (gmx_mm_any_lt(rsq20,rcutoff2))
 705             {
 706
 707             r20              = _mm_mul_pd(rsq20,rinv20);
 708
 709             /* EWALD ELECTROSTATICS */
 710
 711             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 712             ewrt             = _mm_mul_pd(r20,ewtabscale);
 713             ewitab           = _mm_cvttpd_epi32(ewrt);
 714             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 715             ewitab           = _mm_slli_epi32(ewitab,2);
 716             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 717             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 718             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 719             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 720             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 721             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 722             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 723             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 724             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 725             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 726
 727             d                = _mm_sub_pd(r20,rswitch);
 728             d                = _mm_max_pd(d,_mm_setzero_pd());
 729             d2               = _mm_mul_pd(d,d);
 730             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 731
 732             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 733
 734             /* Evaluate switch function */
 735             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 736             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 737             velec            = _mm_mul_pd(velec,sw);
 738             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _mm_and_pd(velec,cutoff_mask);
 742             velecsum         = _mm_add_pd(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm_and_pd(fscal,cutoff_mask);
 747
 748             /* Calculate temporary vectorial force */
 749             tx               = _mm_mul_pd(fscal,dx20);
 750             ty               = _mm_mul_pd(fscal,dy20);
 751             tz               = _mm_mul_pd(fscal,dz20);
 752
 753             /* Update vectorial force */
 754             fix2             = _mm_add_pd(fix2,tx);
 755             fiy2             = _mm_add_pd(fiy2,ty);
 756             fiz2             = _mm_add_pd(fiz2,tz);
 757
 758             fjx0             = _mm_add_pd(fjx0,tx);
 759             fjy0             = _mm_add_pd(fjy0,ty);
 760             fjz0             = _mm_add_pd(fjz0,tz);
 761
 762             }
 763
 764             /**************************
 765              * CALCULATE INTERACTIONS *
 766              **************************/
 767
 768             if (gmx_mm_any_lt(rsq21,rcutoff2))
 769             {
 770
 771             r21              = _mm_mul_pd(rsq21,rinv21);
 772
 773             /* EWALD ELECTROSTATICS */
 774
 775             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 776             ewrt             = _mm_mul_pd(r21,ewtabscale);
 777             ewitab           = _mm_cvttpd_epi32(ewrt);
 778             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 779             ewitab           = _mm_slli_epi32(ewitab,2);
 780             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 781             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 782             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 783             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 784             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 785             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 786             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 787             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 788             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 789             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 790
 791             d                = _mm_sub_pd(r21,rswitch);
 792             d                = _mm_max_pd(d,_mm_setzero_pd());
 793             d2               = _mm_mul_pd(d,d);
 794             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 795
 796             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 797
 798             /* Evaluate switch function */
 799             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 800             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
 801             velec            = _mm_mul_pd(velec,sw);
 802             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 803
 804             /* Update potential sum for this i atom from the interaction with this j atom. */
 805             velec            = _mm_and_pd(velec,cutoff_mask);
 806             velecsum         = _mm_add_pd(velecsum,velec);
 807
 808             fscal            = felec;
 809
 810             fscal            = _mm_and_pd(fscal,cutoff_mask);
 811
 812             /* Calculate temporary vectorial force */
 813             tx               = _mm_mul_pd(fscal,dx21);
 814             ty               = _mm_mul_pd(fscal,dy21);
 815             tz               = _mm_mul_pd(fscal,dz21);
 816
 817             /* Update vectorial force */
 818             fix2             = _mm_add_pd(fix2,tx);
 819             fiy2             = _mm_add_pd(fiy2,ty);
 820             fiz2             = _mm_add_pd(fiz2,tz);
 821
 822             fjx1             = _mm_add_pd(fjx1,tx);
 823             fjy1             = _mm_add_pd(fjy1,ty);
 824             fjz1             = _mm_add_pd(fjz1,tz);
 825
 826             }
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             if (gmx_mm_any_lt(rsq22,rcutoff2))
 833             {
 834
 835             r22              = _mm_mul_pd(rsq22,rinv22);
 836
 837             /* EWALD ELECTROSTATICS */
 838
 839             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 840             ewrt             = _mm_mul_pd(r22,ewtabscale);
 841             ewitab           = _mm_cvttpd_epi32(ewrt);
 842             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 843             ewitab           = _mm_slli_epi32(ewitab,2);
 844             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 845             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 846             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 847             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 848             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 849             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 850             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 851             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 852             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 853             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 854
 855             d                = _mm_sub_pd(r22,rswitch);
 856             d                = _mm_max_pd(d,_mm_setzero_pd());
 857             d2               = _mm_mul_pd(d,d);
 858             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 859
 860             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 861
 862             /* Evaluate switch function */
 863             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 864             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
 865             velec            = _mm_mul_pd(velec,sw);
 866             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             velec            = _mm_and_pd(velec,cutoff_mask);
 870             velecsum         = _mm_add_pd(velecsum,velec);
 871
 872             fscal            = felec;
 873
 874             fscal            = _mm_and_pd(fscal,cutoff_mask);
 875
 876             /* Calculate temporary vectorial force */
 877             tx               = _mm_mul_pd(fscal,dx22);
 878             ty               = _mm_mul_pd(fscal,dy22);
 879             tz               = _mm_mul_pd(fscal,dz22);
 880
 881             /* Update vectorial force */
 882             fix2             = _mm_add_pd(fix2,tx);
 883             fiy2             = _mm_add_pd(fiy2,ty);
 884             fiz2             = _mm_add_pd(fiz2,tz);
 885
 886             fjx2             = _mm_add_pd(fjx2,tx);
 887             fjy2             = _mm_add_pd(fjy2,ty);
 888             fjz2             = _mm_add_pd(fjz2,tz);
 889
 890             }
 891
 892             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 893
 894             /* Inner loop uses 603 flops */
 895         }
 896
 897         if(jidx<j_index_end)
 898         {
 899
 900             jnrA             = jjnr[jidx];
 901             j_coord_offsetA  = DIM*jnrA;
 902
 903             /* load j atom coordinates */
 904             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 905                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 906
 907             /* Calculate displacement vector */
 908             dx00             = _mm_sub_pd(ix0,jx0);
 909             dy00             = _mm_sub_pd(iy0,jy0);
 910             dz00             = _mm_sub_pd(iz0,jz0);
 911             dx01             = _mm_sub_pd(ix0,jx1);
 912             dy01             = _mm_sub_pd(iy0,jy1);
 913             dz01             = _mm_sub_pd(iz0,jz1);
 914             dx02             = _mm_sub_pd(ix0,jx2);
 915             dy02             = _mm_sub_pd(iy0,jy2);
 916             dz02             = _mm_sub_pd(iz0,jz2);
 917             dx10             = _mm_sub_pd(ix1,jx0);
 918             dy10             = _mm_sub_pd(iy1,jy0);
 919             dz10             = _mm_sub_pd(iz1,jz0);
 920             dx11             = _mm_sub_pd(ix1,jx1);
 921             dy11             = _mm_sub_pd(iy1,jy1);
 922             dz11             = _mm_sub_pd(iz1,jz1);
 923             dx12             = _mm_sub_pd(ix1,jx2);
 924             dy12             = _mm_sub_pd(iy1,jy2);
 925             dz12             = _mm_sub_pd(iz1,jz2);
 926             dx20             = _mm_sub_pd(ix2,jx0);
 927             dy20             = _mm_sub_pd(iy2,jy0);
 928             dz20             = _mm_sub_pd(iz2,jz0);
 929             dx21             = _mm_sub_pd(ix2,jx1);
 930             dy21             = _mm_sub_pd(iy2,jy1);
 931             dz21             = _mm_sub_pd(iz2,jz1);
 932             dx22             = _mm_sub_pd(ix2,jx2);
 933             dy22             = _mm_sub_pd(iy2,jy2);
 934             dz22             = _mm_sub_pd(iz2,jz2);
 935
 936             /* Calculate squared distance and things based on it */
 937             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 938             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 939             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 940             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 941             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 942             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 943             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 944             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 945             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 946
 947             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 948             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 949             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 950             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 951             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 952             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 953             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 954             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 955             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 956
 957             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 958             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 959             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 960             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 961             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 962             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 963             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 964             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 965             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 966
 967             fjx0             = _mm_setzero_pd();
 968             fjy0             = _mm_setzero_pd();
 969             fjz0             = _mm_setzero_pd();
 970             fjx1             = _mm_setzero_pd();
 971             fjy1             = _mm_setzero_pd();
 972             fjz1             = _mm_setzero_pd();
 973             fjx2             = _mm_setzero_pd();
 974             fjy2             = _mm_setzero_pd();
 975             fjz2             = _mm_setzero_pd();
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (gmx_mm_any_lt(rsq00,rcutoff2))
 982             {
 983
 984             r00              = _mm_mul_pd(rsq00,rinv00);
 985
 986             /* EWALD ELECTROSTATICS */
 987
 988             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 989             ewrt             = _mm_mul_pd(r00,ewtabscale);
 990             ewitab           = _mm_cvttpd_epi32(ewrt);
 991             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 992             ewitab           = _mm_slli_epi32(ewitab,2);
 993             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 994             ewtabD           = _mm_setzero_pd();
 995             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 996             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 997             ewtabFn          = _mm_setzero_pd();
 998             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 999             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1000             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1001             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1002             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1003
1004             /* LENNARD-JONES DISPERSION/REPULSION */
1005
1006             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1007             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1008             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1009             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1010             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1011
1012             d                = _mm_sub_pd(r00,rswitch);
1013             d                = _mm_max_pd(d,_mm_setzero_pd());
1014             d2               = _mm_mul_pd(d,d);
1015             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1016
1017             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1018
1019             /* Evaluate switch function */
1020             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1021             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1022             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1023             velec            = _mm_mul_pd(velec,sw);
1024             vvdw             = _mm_mul_pd(vvdw,sw);
1025             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1026
1027             /* Update potential sum for this i atom from the interaction with this j atom. */
1028             velec            = _mm_and_pd(velec,cutoff_mask);
1029             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1030             velecsum         = _mm_add_pd(velecsum,velec);
1031             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
1032             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
1033             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
1034
1035             fscal            = _mm_add_pd(felec,fvdw);
1036
1037             fscal            = _mm_and_pd(fscal,cutoff_mask);
1038
1039             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = _mm_mul_pd(fscal,dx00);
1043             ty               = _mm_mul_pd(fscal,dy00);
1044             tz               = _mm_mul_pd(fscal,dz00);
1045
1046             /* Update vectorial force */
1047             fix0             = _mm_add_pd(fix0,tx);
1048             fiy0             = _mm_add_pd(fiy0,ty);
1049             fiz0             = _mm_add_pd(fiz0,tz);
1050
1051             fjx0             = _mm_add_pd(fjx0,tx);
1052             fjy0             = _mm_add_pd(fjy0,ty);
1053             fjz0             = _mm_add_pd(fjz0,tz);
1054
1055             }
1056
1057             /**************************
1058              * CALCULATE INTERACTIONS *
1059              **************************/
1060
1061             if (gmx_mm_any_lt(rsq01,rcutoff2))
1062             {
1063
1064             r01              = _mm_mul_pd(rsq01,rinv01);
1065
1066             /* EWALD ELECTROSTATICS */
1067
1068             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1069             ewrt             = _mm_mul_pd(r01,ewtabscale);
1070             ewitab           = _mm_cvttpd_epi32(ewrt);
1071             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1072             ewitab           = _mm_slli_epi32(ewitab,2);
1073             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1074             ewtabD           = _mm_setzero_pd();
1075             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1076             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1077             ewtabFn          = _mm_setzero_pd();
1078             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1079             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1080             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1081             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1082             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1083
1084             d                = _mm_sub_pd(r01,rswitch);
1085             d                = _mm_max_pd(d,_mm_setzero_pd());
1086             d2               = _mm_mul_pd(d,d);
1087             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1088
1089             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1090
1091             /* Evaluate switch function */
1092             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1093             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1094             velec            = _mm_mul_pd(velec,sw);
1095             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1096
1097             /* Update potential sum for this i atom from the interaction with this j atom. */
1098             velec            = _mm_and_pd(velec,cutoff_mask);
1099             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1100             velecsum         = _mm_add_pd(velecsum,velec);
1101
1102             fscal            = felec;
1103
1104             fscal            = _mm_and_pd(fscal,cutoff_mask);
1105
1106             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm_mul_pd(fscal,dx01);
1110             ty               = _mm_mul_pd(fscal,dy01);
1111             tz               = _mm_mul_pd(fscal,dz01);
1112
1113             /* Update vectorial force */
1114             fix0             = _mm_add_pd(fix0,tx);
1115             fiy0             = _mm_add_pd(fiy0,ty);
1116             fiz0             = _mm_add_pd(fiz0,tz);
1117
1118             fjx1             = _mm_add_pd(fjx1,tx);
1119             fjy1             = _mm_add_pd(fjy1,ty);
1120             fjz1             = _mm_add_pd(fjz1,tz);
1121
1122             }
1123
1124             /**************************
1125              * CALCULATE INTERACTIONS *
1126              **************************/
1127
1128             if (gmx_mm_any_lt(rsq02,rcutoff2))
1129             {
1130
1131             r02              = _mm_mul_pd(rsq02,rinv02);
1132
1133             /* EWALD ELECTROSTATICS */
1134
1135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136             ewrt             = _mm_mul_pd(r02,ewtabscale);
1137             ewitab           = _mm_cvttpd_epi32(ewrt);
1138             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1139             ewitab           = _mm_slli_epi32(ewitab,2);
1140             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1141             ewtabD           = _mm_setzero_pd();
1142             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1143             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1144             ewtabFn          = _mm_setzero_pd();
1145             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1146             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1147             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1148             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
1149             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1150
1151             d                = _mm_sub_pd(r02,rswitch);
1152             d                = _mm_max_pd(d,_mm_setzero_pd());
1153             d2               = _mm_mul_pd(d,d);
1154             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1155
1156             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1157
1158             /* Evaluate switch function */
1159             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1160             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
1161             velec            = _mm_mul_pd(velec,sw);
1162             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1163
1164             /* Update potential sum for this i atom from the interaction with this j atom. */
1165             velec            = _mm_and_pd(velec,cutoff_mask);
1166             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1167             velecsum         = _mm_add_pd(velecsum,velec);
1168
1169             fscal            = felec;
1170
1171             fscal            = _mm_and_pd(fscal,cutoff_mask);
1172
1173             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1174
1175             /* Calculate temporary vectorial force */
1176             tx               = _mm_mul_pd(fscal,dx02);
1177             ty               = _mm_mul_pd(fscal,dy02);
1178             tz               = _mm_mul_pd(fscal,dz02);
1179
1180             /* Update vectorial force */
1181             fix0             = _mm_add_pd(fix0,tx);
1182             fiy0             = _mm_add_pd(fiy0,ty);
1183             fiz0             = _mm_add_pd(fiz0,tz);
1184
1185             fjx2             = _mm_add_pd(fjx2,tx);
1186             fjy2             = _mm_add_pd(fjy2,ty);
1187             fjz2             = _mm_add_pd(fjz2,tz);
1188
1189             }
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             if (gmx_mm_any_lt(rsq10,rcutoff2))
1196             {
1197
1198             r10              = _mm_mul_pd(rsq10,rinv10);
1199
1200             /* EWALD ELECTROSTATICS */
1201
1202             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1203             ewrt             = _mm_mul_pd(r10,ewtabscale);
1204             ewitab           = _mm_cvttpd_epi32(ewrt);
1205             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1206             ewitab           = _mm_slli_epi32(ewitab,2);
1207             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1208             ewtabD           = _mm_setzero_pd();
1209             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1210             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1211             ewtabFn          = _mm_setzero_pd();
1212             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1213             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1214             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1215             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1216             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1217
1218             d                = _mm_sub_pd(r10,rswitch);
1219             d                = _mm_max_pd(d,_mm_setzero_pd());
1220             d2               = _mm_mul_pd(d,d);
1221             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1222
1223             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1224
1225             /* Evaluate switch function */
1226             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1227             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1228             velec            = _mm_mul_pd(velec,sw);
1229             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1230
1231             /* Update potential sum for this i atom from the interaction with this j atom. */
1232             velec            = _mm_and_pd(velec,cutoff_mask);
1233             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1234             velecsum         = _mm_add_pd(velecsum,velec);
1235
1236             fscal            = felec;
1237
1238             fscal            = _mm_and_pd(fscal,cutoff_mask);
1239
1240             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1241
1242             /* Calculate temporary vectorial force */
1243             tx               = _mm_mul_pd(fscal,dx10);
1244             ty               = _mm_mul_pd(fscal,dy10);
1245             tz               = _mm_mul_pd(fscal,dz10);
1246
1247             /* Update vectorial force */
1248             fix1             = _mm_add_pd(fix1,tx);
1249             fiy1             = _mm_add_pd(fiy1,ty);
1250             fiz1             = _mm_add_pd(fiz1,tz);
1251
1252             fjx0             = _mm_add_pd(fjx0,tx);
1253             fjy0             = _mm_add_pd(fjy0,ty);
1254             fjz0             = _mm_add_pd(fjz0,tz);
1255
1256             }
1257
1258             /**************************
1259              * CALCULATE INTERACTIONS *
1260              **************************/
1261
1262             if (gmx_mm_any_lt(rsq11,rcutoff2))
1263             {
1264
1265             r11              = _mm_mul_pd(rsq11,rinv11);
1266
1267             /* EWALD ELECTROSTATICS */
1268
1269             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1270             ewrt             = _mm_mul_pd(r11,ewtabscale);
1271             ewitab           = _mm_cvttpd_epi32(ewrt);
1272             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1273             ewitab           = _mm_slli_epi32(ewitab,2);
1274             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1275             ewtabD           = _mm_setzero_pd();
1276             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1277             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1278             ewtabFn          = _mm_setzero_pd();
1279             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1280             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1281             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1282             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1283             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1284
1285             d                = _mm_sub_pd(r11,rswitch);
1286             d                = _mm_max_pd(d,_mm_setzero_pd());
1287             d2               = _mm_mul_pd(d,d);
1288             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1289
1290             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1291
1292             /* Evaluate switch function */
1293             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1294             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
1295             velec            = _mm_mul_pd(velec,sw);
1296             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1297
1298             /* Update potential sum for this i atom from the interaction with this j atom. */
1299             velec            = _mm_and_pd(velec,cutoff_mask);
1300             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1301             velecsum         = _mm_add_pd(velecsum,velec);
1302
1303             fscal            = felec;
1304
1305             fscal            = _mm_and_pd(fscal,cutoff_mask);
1306
1307             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1308
1309             /* Calculate temporary vectorial force */
1310             tx               = _mm_mul_pd(fscal,dx11);
1311             ty               = _mm_mul_pd(fscal,dy11);
1312             tz               = _mm_mul_pd(fscal,dz11);
1313
1314             /* Update vectorial force */
1315             fix1             = _mm_add_pd(fix1,tx);
1316             fiy1             = _mm_add_pd(fiy1,ty);
1317             fiz1             = _mm_add_pd(fiz1,tz);
1318
1319             fjx1             = _mm_add_pd(fjx1,tx);
1320             fjy1             = _mm_add_pd(fjy1,ty);
1321             fjz1             = _mm_add_pd(fjz1,tz);
1322
1323             }
1324
1325             /**************************
1326              * CALCULATE INTERACTIONS *
1327              **************************/
1328
1329             if (gmx_mm_any_lt(rsq12,rcutoff2))
1330             {
1331
1332             r12              = _mm_mul_pd(rsq12,rinv12);
1333
1334             /* EWALD ELECTROSTATICS */
1335
1336             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1337             ewrt             = _mm_mul_pd(r12,ewtabscale);
1338             ewitab           = _mm_cvttpd_epi32(ewrt);
1339             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1340             ewitab           = _mm_slli_epi32(ewitab,2);
1341             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1342             ewtabD           = _mm_setzero_pd();
1343             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1344             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1345             ewtabFn          = _mm_setzero_pd();
1346             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1347             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1348             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1349             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1350             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1351
1352             d                = _mm_sub_pd(r12,rswitch);
1353             d                = _mm_max_pd(d,_mm_setzero_pd());
1354             d2               = _mm_mul_pd(d,d);
1355             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1356
1357             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1358
1359             /* Evaluate switch function */
1360             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1361             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
1362             velec            = _mm_mul_pd(velec,sw);
1363             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1364
1365             /* Update potential sum for this i atom from the interaction with this j atom. */
1366             velec            = _mm_and_pd(velec,cutoff_mask);
1367             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1368             velecsum         = _mm_add_pd(velecsum,velec);
1369
1370             fscal            = felec;
1371
1372             fscal            = _mm_and_pd(fscal,cutoff_mask);
1373
1374             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1375
1376             /* Calculate temporary vectorial force */
1377             tx               = _mm_mul_pd(fscal,dx12);
1378             ty               = _mm_mul_pd(fscal,dy12);
1379             tz               = _mm_mul_pd(fscal,dz12);
1380
1381             /* Update vectorial force */
1382             fix1             = _mm_add_pd(fix1,tx);
1383             fiy1             = _mm_add_pd(fiy1,ty);
1384             fiz1             = _mm_add_pd(fiz1,tz);
1385
1386             fjx2             = _mm_add_pd(fjx2,tx);
1387             fjy2             = _mm_add_pd(fjy2,ty);
1388             fjz2             = _mm_add_pd(fjz2,tz);
1389
1390             }
1391
1392             /**************************
1393              * CALCULATE INTERACTIONS *
1394              **************************/
1395
1396             if (gmx_mm_any_lt(rsq20,rcutoff2))
1397             {
1398
1399             r20              = _mm_mul_pd(rsq20,rinv20);
1400
1401             /* EWALD ELECTROSTATICS */
1402
1403             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1404             ewrt             = _mm_mul_pd(r20,ewtabscale);
1405             ewitab           = _mm_cvttpd_epi32(ewrt);
1406             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1407             ewitab           = _mm_slli_epi32(ewitab,2);
1408             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1409             ewtabD           = _mm_setzero_pd();
1410             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1411             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1412             ewtabFn          = _mm_setzero_pd();
1413             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1414             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1415             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1416             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1417             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1418
1419             d                = _mm_sub_pd(r20,rswitch);
1420             d                = _mm_max_pd(d,_mm_setzero_pd());
1421             d2               = _mm_mul_pd(d,d);
1422             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1423
1424             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1425
1426             /* Evaluate switch function */
1427             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1428             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1429             velec            = _mm_mul_pd(velec,sw);
1430             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1431
1432             /* Update potential sum for this i atom from the interaction with this j atom. */
1433             velec            = _mm_and_pd(velec,cutoff_mask);
1434             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1435             velecsum         = _mm_add_pd(velecsum,velec);
1436
1437             fscal            = felec;
1438
1439             fscal            = _mm_and_pd(fscal,cutoff_mask);
1440
1441             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1442
1443             /* Calculate temporary vectorial force */
1444             tx               = _mm_mul_pd(fscal,dx20);
1445             ty               = _mm_mul_pd(fscal,dy20);
1446             tz               = _mm_mul_pd(fscal,dz20);
1447
1448             /* Update vectorial force */
1449             fix2             = _mm_add_pd(fix2,tx);
1450             fiy2             = _mm_add_pd(fiy2,ty);
1451             fiz2             = _mm_add_pd(fiz2,tz);
1452
1453             fjx0             = _mm_add_pd(fjx0,tx);
1454             fjy0             = _mm_add_pd(fjy0,ty);
1455             fjz0             = _mm_add_pd(fjz0,tz);
1456
1457             }
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             if (gmx_mm_any_lt(rsq21,rcutoff2))
1464             {
1465
1466             r21              = _mm_mul_pd(rsq21,rinv21);
1467
1468             /* EWALD ELECTROSTATICS */
1469
1470             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1471             ewrt             = _mm_mul_pd(r21,ewtabscale);
1472             ewitab           = _mm_cvttpd_epi32(ewrt);
1473             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1474             ewitab           = _mm_slli_epi32(ewitab,2);
1475             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1476             ewtabD           = _mm_setzero_pd();
1477             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1478             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1479             ewtabFn          = _mm_setzero_pd();
1480             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1481             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1482             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1483             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1484             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1485
1486             d                = _mm_sub_pd(r21,rswitch);
1487             d                = _mm_max_pd(d,_mm_setzero_pd());
1488             d2               = _mm_mul_pd(d,d);
1489             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1490
1491             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1492
1493             /* Evaluate switch function */
1494             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1495             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
1496             velec            = _mm_mul_pd(velec,sw);
1497             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1498
1499             /* Update potential sum for this i atom from the interaction with this j atom. */
1500             velec            = _mm_and_pd(velec,cutoff_mask);
1501             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1502             velecsum         = _mm_add_pd(velecsum,velec);
1503
1504             fscal            = felec;
1505
1506             fscal            = _mm_and_pd(fscal,cutoff_mask);
1507
1508             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1509
1510             /* Calculate temporary vectorial force */
1511             tx               = _mm_mul_pd(fscal,dx21);
1512             ty               = _mm_mul_pd(fscal,dy21);
1513             tz               = _mm_mul_pd(fscal,dz21);
1514
1515             /* Update vectorial force */
1516             fix2             = _mm_add_pd(fix2,tx);
1517             fiy2             = _mm_add_pd(fiy2,ty);
1518             fiz2             = _mm_add_pd(fiz2,tz);
1519
1520             fjx1             = _mm_add_pd(fjx1,tx);
1521             fjy1             = _mm_add_pd(fjy1,ty);
1522             fjz1             = _mm_add_pd(fjz1,tz);
1523
1524             }
1525
1526             /**************************
1527              * CALCULATE INTERACTIONS *
1528              **************************/
1529
1530             if (gmx_mm_any_lt(rsq22,rcutoff2))
1531             {
1532
1533             r22              = _mm_mul_pd(rsq22,rinv22);
1534
1535             /* EWALD ELECTROSTATICS */
1536
1537             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1538             ewrt             = _mm_mul_pd(r22,ewtabscale);
1539             ewitab           = _mm_cvttpd_epi32(ewrt);
1540             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1541             ewitab           = _mm_slli_epi32(ewitab,2);
1542             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1543             ewtabD           = _mm_setzero_pd();
1544             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1545             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1546             ewtabFn          = _mm_setzero_pd();
1547             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1548             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1549             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1550             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1551             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1552
1553             d                = _mm_sub_pd(r22,rswitch);
1554             d                = _mm_max_pd(d,_mm_setzero_pd());
1555             d2               = _mm_mul_pd(d,d);
1556             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1557
1558             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1559
1560             /* Evaluate switch function */
1561             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1562             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
1563             velec            = _mm_mul_pd(velec,sw);
1564             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1565
1566             /* Update potential sum for this i atom from the interaction with this j atom. */
1567             velec            = _mm_and_pd(velec,cutoff_mask);
1568             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1569             velecsum         = _mm_add_pd(velecsum,velec);
1570
1571             fscal            = felec;
1572
1573             fscal            = _mm_and_pd(fscal,cutoff_mask);
1574
1575             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1576
1577             /* Calculate temporary vectorial force */
1578             tx               = _mm_mul_pd(fscal,dx22);
1579             ty               = _mm_mul_pd(fscal,dy22);
1580             tz               = _mm_mul_pd(fscal,dz22);
1581
1582             /* Update vectorial force */
1583             fix2             = _mm_add_pd(fix2,tx);
1584             fiy2             = _mm_add_pd(fiy2,ty);
1585             fiz2             = _mm_add_pd(fiz2,tz);
1586
1587             fjx2             = _mm_add_pd(fjx2,tx);
1588             fjy2             = _mm_add_pd(fjy2,ty);
1589             fjz2             = _mm_add_pd(fjz2,tz);
1590
1591             }
1592
1593             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1594
1595             /* Inner loop uses 603 flops */
1596         }
1597
1598         /* End of innermost loop */
1599
1600         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1601                                               f+i_coord_offset,fshift+i_shift_offset);
1602
1603         ggid                        = gid[iidx];
1604         /* Update potential energies */
1605         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1606         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1607
1608         /* Increment number of inner iterations */
1609         inneriter                  += j_index_end - j_index_start;
1610
1611         /* Outer loop uses 20 flops */
1612     }
1613
1614     /* Increment number of outer iterations */
1615     outeriter        += nri;
1616
1617     /* Update outer/inner flops */
1618
1619     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*603);
1620 }
1621 /*
1622  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_sse4_1_double
1623  * Electrostatics interaction: Ewald
1624  * VdW interaction:            LennardJones
1625  * Geometry:                   Water3-Water3
1626  * Calculate force/pot:        Force
1627  */
1628 void
1629 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_sse4_1_double
1630                     (t_nblist                    * gmx_restrict       nlist,
1631                      rvec                        * gmx_restrict          xx,
1632                      rvec                        * gmx_restrict          ff,
1633                      t_forcerec                  * gmx_restrict          fr,
1634                      t_mdatoms                   * gmx_restrict     mdatoms,
1635                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1636                      t_nrnb                      * gmx_restrict        nrnb)
1637 {
1638     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1639      * just 0 for non-waters.
1640      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1641      * jnr indices corresponding to data put in the four positions in the SIMD register.
1642      */
1643     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1644     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1645     int              jnrA,jnrB;
1646     int              j_coord_offsetA,j_coord_offsetB;
1647     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1648     real             rcutoff_scalar;
1649     real             *shiftvec,*fshift,*x,*f;
1650     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1651     int              vdwioffset0;
1652     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1653     int              vdwioffset1;
1654     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1655     int              vdwioffset2;
1656     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1657     int              vdwjidx0A,vdwjidx0B;
1658     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1659     int              vdwjidx1A,vdwjidx1B;
1660     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1661     int              vdwjidx2A,vdwjidx2B;
1662     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1663     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1664     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1665     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1666     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1667     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1668     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1669     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1670     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1671     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1672     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1673     real             *charge;
1674     int              nvdwtype;
1675     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1676     int              *vdwtype;
1677     real             *vdwparam;
1678     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1679     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1680     __m128i          ewitab;
1681     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1682     real             *ewtab;
1683     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1684     real             rswitch_scalar,d_scalar;
1685     __m128d          dummy_mask,cutoff_mask;
1686     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1687     __m128d          one     = _mm_set1_pd(1.0);
1688     __m128d          two     = _mm_set1_pd(2.0);
1689     x                = xx[0];
1690     f                = ff[0];
1691
1692     nri              = nlist->nri;
1693     iinr             = nlist->iinr;
1694     jindex           = nlist->jindex;
1695     jjnr             = nlist->jjnr;
1696     shiftidx         = nlist->shift;
1697     gid              = nlist->gid;
1698     shiftvec         = fr->shift_vec[0];
1699     fshift           = fr->fshift[0];
1700     facel            = _mm_set1_pd(fr->epsfac);
1701     charge           = mdatoms->chargeA;
1702     nvdwtype         = fr->ntype;
1703     vdwparam         = fr->nbfp;
1704     vdwtype          = mdatoms->typeA;
1705
1706     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1707     ewtab            = fr->ic->tabq_coul_FDV0;
1708     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1709     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1710
1711     /* Setup water-specific parameters */
1712     inr              = nlist->iinr[0];
1713     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1714     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1715     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1716     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1717
1718     jq0              = _mm_set1_pd(charge[inr+0]);
1719     jq1              = _mm_set1_pd(charge[inr+1]);
1720     jq2              = _mm_set1_pd(charge[inr+2]);
1721     vdwjidx0A        = 2*vdwtype[inr+0];
1722     qq00             = _mm_mul_pd(iq0,jq0);
1723     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1724     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1725     qq01             = _mm_mul_pd(iq0,jq1);
1726     qq02             = _mm_mul_pd(iq0,jq2);
1727     qq10             = _mm_mul_pd(iq1,jq0);
1728     qq11             = _mm_mul_pd(iq1,jq1);
1729     qq12             = _mm_mul_pd(iq1,jq2);
1730     qq20             = _mm_mul_pd(iq2,jq0);
1731     qq21             = _mm_mul_pd(iq2,jq1);
1732     qq22             = _mm_mul_pd(iq2,jq2);
1733
1734     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1735     rcutoff_scalar   = fr->rcoulomb;
1736     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1737     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1738
1739     rswitch_scalar   = fr->rcoulomb_switch;
1740     rswitch          = _mm_set1_pd(rswitch_scalar);
1741     /* Setup switch parameters */
1742     d_scalar         = rcutoff_scalar-rswitch_scalar;
1743     d                = _mm_set1_pd(d_scalar);
1744     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1745     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1746     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1747     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1748     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1749     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1750
1751     /* Avoid stupid compiler warnings */
1752     jnrA = jnrB = 0;
1753     j_coord_offsetA = 0;
1754     j_coord_offsetB = 0;
1755
1756     outeriter        = 0;
1757     inneriter        = 0;
1758
1759     /* Start outer loop over neighborlists */
1760     for(iidx=0; iidx<nri; iidx++)
1761     {
1762         /* Load shift vector for this list */
1763         i_shift_offset   = DIM*shiftidx[iidx];
1764
1765         /* Load limits for loop over neighbors */
1766         j_index_start    = jindex[iidx];
1767         j_index_end      = jindex[iidx+1];
1768
1769         /* Get outer coordinate index */
1770         inr              = iinr[iidx];
1771         i_coord_offset   = DIM*inr;
1772
1773         /* Load i particle coords and add shift vector */
1774         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1775                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1776
1777         fix0             = _mm_setzero_pd();
1778         fiy0             = _mm_setzero_pd();
1779         fiz0             = _mm_setzero_pd();
1780         fix1             = _mm_setzero_pd();
1781         fiy1             = _mm_setzero_pd();
1782         fiz1             = _mm_setzero_pd();
1783         fix2             = _mm_setzero_pd();
1784         fiy2             = _mm_setzero_pd();
1785         fiz2             = _mm_setzero_pd();
1786
1787         /* Start inner kernel loop */
1788         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1789         {
1790
1791             /* Get j neighbor index, and coordinate index */
1792             jnrA             = jjnr[jidx];
1793             jnrB             = jjnr[jidx+1];
1794             j_coord_offsetA  = DIM*jnrA;
1795             j_coord_offsetB  = DIM*jnrB;
1796
1797             /* load j atom coordinates */
1798             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1799                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1800
1801             /* Calculate displacement vector */
1802             dx00             = _mm_sub_pd(ix0,jx0);
1803             dy00             = _mm_sub_pd(iy0,jy0);
1804             dz00             = _mm_sub_pd(iz0,jz0);
1805             dx01             = _mm_sub_pd(ix0,jx1);
1806             dy01             = _mm_sub_pd(iy0,jy1);
1807             dz01             = _mm_sub_pd(iz0,jz1);
1808             dx02             = _mm_sub_pd(ix0,jx2);
1809             dy02             = _mm_sub_pd(iy0,jy2);
1810             dz02             = _mm_sub_pd(iz0,jz2);
1811             dx10             = _mm_sub_pd(ix1,jx0);
1812             dy10             = _mm_sub_pd(iy1,jy0);
1813             dz10             = _mm_sub_pd(iz1,jz0);
1814             dx11             = _mm_sub_pd(ix1,jx1);
1815             dy11             = _mm_sub_pd(iy1,jy1);
1816             dz11             = _mm_sub_pd(iz1,jz1);
1817             dx12             = _mm_sub_pd(ix1,jx2);
1818             dy12             = _mm_sub_pd(iy1,jy2);
1819             dz12             = _mm_sub_pd(iz1,jz2);
1820             dx20             = _mm_sub_pd(ix2,jx0);
1821             dy20             = _mm_sub_pd(iy2,jy0);
1822             dz20             = _mm_sub_pd(iz2,jz0);
1823             dx21             = _mm_sub_pd(ix2,jx1);
1824             dy21             = _mm_sub_pd(iy2,jy1);
1825             dz21             = _mm_sub_pd(iz2,jz1);
1826             dx22             = _mm_sub_pd(ix2,jx2);
1827             dy22             = _mm_sub_pd(iy2,jy2);
1828             dz22             = _mm_sub_pd(iz2,jz2);
1829
1830             /* Calculate squared distance and things based on it */
1831             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1832             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1833             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1834             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1835             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1836             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1837             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1838             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1839             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1840
1841             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1842             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1843             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1844             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1845             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1846             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1847             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1848             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1849             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1850
1851             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1852             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1853             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1854             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1855             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1856             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1857             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1858             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1859             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1860
1861             fjx0             = _mm_setzero_pd();
1862             fjy0             = _mm_setzero_pd();
1863             fjz0             = _mm_setzero_pd();
1864             fjx1             = _mm_setzero_pd();
1865             fjy1             = _mm_setzero_pd();
1866             fjz1             = _mm_setzero_pd();
1867             fjx2             = _mm_setzero_pd();
1868             fjy2             = _mm_setzero_pd();
1869             fjz2             = _mm_setzero_pd();
1870
1871             /**************************
1872              * CALCULATE INTERACTIONS *
1873              **************************/
1874
1875             if (gmx_mm_any_lt(rsq00,rcutoff2))
1876             {
1877
1878             r00              = _mm_mul_pd(rsq00,rinv00);
1879
1880             /* EWALD ELECTROSTATICS */
1881
1882             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1883             ewrt             = _mm_mul_pd(r00,ewtabscale);
1884             ewitab           = _mm_cvttpd_epi32(ewrt);
1885             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1886             ewitab           = _mm_slli_epi32(ewitab,2);
1887             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1888             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1889             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1890             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1891             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1892             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1893             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1894             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1895             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1896             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1897
1898             /* LENNARD-JONES DISPERSION/REPULSION */
1899
1900             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1901             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1902             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1903             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1904             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1905
1906             d                = _mm_sub_pd(r00,rswitch);
1907             d                = _mm_max_pd(d,_mm_setzero_pd());
1908             d2               = _mm_mul_pd(d,d);
1909             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1910
1911             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1912
1913             /* Evaluate switch function */
1914             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1915             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1916             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1917             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1918
1919             fscal            = _mm_add_pd(felec,fvdw);
1920
1921             fscal            = _mm_and_pd(fscal,cutoff_mask);
1922
1923             /* Calculate temporary vectorial force */
1924             tx               = _mm_mul_pd(fscal,dx00);
1925             ty               = _mm_mul_pd(fscal,dy00);
1926             tz               = _mm_mul_pd(fscal,dz00);
1927
1928             /* Update vectorial force */
1929             fix0             = _mm_add_pd(fix0,tx);
1930             fiy0             = _mm_add_pd(fiy0,ty);
1931             fiz0             = _mm_add_pd(fiz0,tz);
1932
1933             fjx0             = _mm_add_pd(fjx0,tx);
1934             fjy0             = _mm_add_pd(fjy0,ty);
1935             fjz0             = _mm_add_pd(fjz0,tz);
1936
1937             }
1938
1939             /**************************
1940              * CALCULATE INTERACTIONS *
1941              **************************/
1942
1943             if (gmx_mm_any_lt(rsq01,rcutoff2))
1944             {
1945
1946             r01              = _mm_mul_pd(rsq01,rinv01);
1947
1948             /* EWALD ELECTROSTATICS */
1949
1950             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1951             ewrt             = _mm_mul_pd(r01,ewtabscale);
1952             ewitab           = _mm_cvttpd_epi32(ewrt);
1953             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1954             ewitab           = _mm_slli_epi32(ewitab,2);
1955             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1956             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1957             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1958             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1959             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1960             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1961             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1962             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1963             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1964             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1965
1966             d                = _mm_sub_pd(r01,rswitch);
1967             d                = _mm_max_pd(d,_mm_setzero_pd());
1968             d2               = _mm_mul_pd(d,d);
1969             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1970
1971             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1972
1973             /* Evaluate switch function */
1974             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1975             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1976             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1977
1978             fscal            = felec;
1979
1980             fscal            = _mm_and_pd(fscal,cutoff_mask);
1981
1982             /* Calculate temporary vectorial force */
1983             tx               = _mm_mul_pd(fscal,dx01);
1984             ty               = _mm_mul_pd(fscal,dy01);
1985             tz               = _mm_mul_pd(fscal,dz01);
1986
1987             /* Update vectorial force */
1988             fix0             = _mm_add_pd(fix0,tx);
1989             fiy0             = _mm_add_pd(fiy0,ty);
1990             fiz0             = _mm_add_pd(fiz0,tz);
1991
1992             fjx1             = _mm_add_pd(fjx1,tx);
1993             fjy1             = _mm_add_pd(fjy1,ty);
1994             fjz1             = _mm_add_pd(fjz1,tz);
1995
1996             }
1997
1998             /**************************
1999              * CALCULATE INTERACTIONS *
2000              **************************/
2001
2002             if (gmx_mm_any_lt(rsq02,rcutoff2))
2003             {
2004
2005             r02              = _mm_mul_pd(rsq02,rinv02);
2006
2007             /* EWALD ELECTROSTATICS */
2008
2009             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2010             ewrt             = _mm_mul_pd(r02,ewtabscale);
2011             ewitab           = _mm_cvttpd_epi32(ewrt);
2012             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2013             ewitab           = _mm_slli_epi32(ewitab,2);
2014             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2015             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2016             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2017             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2018             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2019             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2020             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2021             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2022             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
2023             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2024
2025             d                = _mm_sub_pd(r02,rswitch);
2026             d                = _mm_max_pd(d,_mm_setzero_pd());
2027             d2               = _mm_mul_pd(d,d);
2028             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2029
2030             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2031
2032             /* Evaluate switch function */
2033             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2034             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
2035             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2036
2037             fscal            = felec;
2038
2039             fscal            = _mm_and_pd(fscal,cutoff_mask);
2040
2041             /* Calculate temporary vectorial force */
2042             tx               = _mm_mul_pd(fscal,dx02);
2043             ty               = _mm_mul_pd(fscal,dy02);
2044             tz               = _mm_mul_pd(fscal,dz02);
2045
2046             /* Update vectorial force */
2047             fix0             = _mm_add_pd(fix0,tx);
2048             fiy0             = _mm_add_pd(fiy0,ty);
2049             fiz0             = _mm_add_pd(fiz0,tz);
2050
2051             fjx2             = _mm_add_pd(fjx2,tx);
2052             fjy2             = _mm_add_pd(fjy2,ty);
2053             fjz2             = _mm_add_pd(fjz2,tz);
2054
2055             }
2056
2057             /**************************
2058              * CALCULATE INTERACTIONS *
2059              **************************/
2060
2061             if (gmx_mm_any_lt(rsq10,rcutoff2))
2062             {
2063
2064             r10              = _mm_mul_pd(rsq10,rinv10);
2065
2066             /* EWALD ELECTROSTATICS */
2067
2068             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2069             ewrt             = _mm_mul_pd(r10,ewtabscale);
2070             ewitab           = _mm_cvttpd_epi32(ewrt);
2071             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2072             ewitab           = _mm_slli_epi32(ewitab,2);
2073             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2074             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2075             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2076             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2077             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2078             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2079             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2080             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2081             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2082             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2083
2084             d                = _mm_sub_pd(r10,rswitch);
2085             d                = _mm_max_pd(d,_mm_setzero_pd());
2086             d2               = _mm_mul_pd(d,d);
2087             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2088
2089             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2090
2091             /* Evaluate switch function */
2092             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2093             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2094             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2095
2096             fscal            = felec;
2097
2098             fscal            = _mm_and_pd(fscal,cutoff_mask);
2099
2100             /* Calculate temporary vectorial force */
2101             tx               = _mm_mul_pd(fscal,dx10);
2102             ty               = _mm_mul_pd(fscal,dy10);
2103             tz               = _mm_mul_pd(fscal,dz10);
2104
2105             /* Update vectorial force */
2106             fix1             = _mm_add_pd(fix1,tx);
2107             fiy1             = _mm_add_pd(fiy1,ty);
2108             fiz1             = _mm_add_pd(fiz1,tz);
2109
2110             fjx0             = _mm_add_pd(fjx0,tx);
2111             fjy0             = _mm_add_pd(fjy0,ty);
2112             fjz0             = _mm_add_pd(fjz0,tz);
2113
2114             }
2115
2116             /**************************
2117              * CALCULATE INTERACTIONS *
2118              **************************/
2119
2120             if (gmx_mm_any_lt(rsq11,rcutoff2))
2121             {
2122
2123             r11              = _mm_mul_pd(rsq11,rinv11);
2124
2125             /* EWALD ELECTROSTATICS */
2126
2127             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2128             ewrt             = _mm_mul_pd(r11,ewtabscale);
2129             ewitab           = _mm_cvttpd_epi32(ewrt);
2130             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2131             ewitab           = _mm_slli_epi32(ewitab,2);
2132             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2133             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2134             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2135             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2136             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2137             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2138             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2139             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2140             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2141             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2142
2143             d                = _mm_sub_pd(r11,rswitch);
2144             d                = _mm_max_pd(d,_mm_setzero_pd());
2145             d2               = _mm_mul_pd(d,d);
2146             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2147
2148             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2149
2150             /* Evaluate switch function */
2151             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2152             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2153             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2154
2155             fscal            = felec;
2156
2157             fscal            = _mm_and_pd(fscal,cutoff_mask);
2158
2159             /* Calculate temporary vectorial force */
2160             tx               = _mm_mul_pd(fscal,dx11);
2161             ty               = _mm_mul_pd(fscal,dy11);
2162             tz               = _mm_mul_pd(fscal,dz11);
2163
2164             /* Update vectorial force */
2165             fix1             = _mm_add_pd(fix1,tx);
2166             fiy1             = _mm_add_pd(fiy1,ty);
2167             fiz1             = _mm_add_pd(fiz1,tz);
2168
2169             fjx1             = _mm_add_pd(fjx1,tx);
2170             fjy1             = _mm_add_pd(fjy1,ty);
2171             fjz1             = _mm_add_pd(fjz1,tz);
2172
2173             }
2174
2175             /**************************
2176              * CALCULATE INTERACTIONS *
2177              **************************/
2178
2179             if (gmx_mm_any_lt(rsq12,rcutoff2))
2180             {
2181
2182             r12              = _mm_mul_pd(rsq12,rinv12);
2183
2184             /* EWALD ELECTROSTATICS */
2185
2186             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2187             ewrt             = _mm_mul_pd(r12,ewtabscale);
2188             ewitab           = _mm_cvttpd_epi32(ewrt);
2189             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2190             ewitab           = _mm_slli_epi32(ewitab,2);
2191             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2192             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2193             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2194             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2195             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2196             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2197             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2198             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2199             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2200             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2201
2202             d                = _mm_sub_pd(r12,rswitch);
2203             d                = _mm_max_pd(d,_mm_setzero_pd());
2204             d2               = _mm_mul_pd(d,d);
2205             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2206
2207             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2208
2209             /* Evaluate switch function */
2210             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2211             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2212             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2213
2214             fscal            = felec;
2215
2216             fscal            = _mm_and_pd(fscal,cutoff_mask);
2217
2218             /* Calculate temporary vectorial force */
2219             tx               = _mm_mul_pd(fscal,dx12);
2220             ty               = _mm_mul_pd(fscal,dy12);
2221             tz               = _mm_mul_pd(fscal,dz12);
2222
2223             /* Update vectorial force */
2224             fix1             = _mm_add_pd(fix1,tx);
2225             fiy1             = _mm_add_pd(fiy1,ty);
2226             fiz1             = _mm_add_pd(fiz1,tz);
2227
2228             fjx2             = _mm_add_pd(fjx2,tx);
2229             fjy2             = _mm_add_pd(fjy2,ty);
2230             fjz2             = _mm_add_pd(fjz2,tz);
2231
2232             }
2233
2234             /**************************
2235              * CALCULATE INTERACTIONS *
2236              **************************/
2237
2238             if (gmx_mm_any_lt(rsq20,rcutoff2))
2239             {
2240
2241             r20              = _mm_mul_pd(rsq20,rinv20);
2242
2243             /* EWALD ELECTROSTATICS */
2244
2245             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2246             ewrt             = _mm_mul_pd(r20,ewtabscale);
2247             ewitab           = _mm_cvttpd_epi32(ewrt);
2248             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2249             ewitab           = _mm_slli_epi32(ewitab,2);
2250             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2251             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2252             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2253             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2254             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2255             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2256             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2257             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2258             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2259             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2260
2261             d                = _mm_sub_pd(r20,rswitch);
2262             d                = _mm_max_pd(d,_mm_setzero_pd());
2263             d2               = _mm_mul_pd(d,d);
2264             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2265
2266             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2267
2268             /* Evaluate switch function */
2269             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2270             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2271             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2272
2273             fscal            = felec;
2274
2275             fscal            = _mm_and_pd(fscal,cutoff_mask);
2276
2277             /* Calculate temporary vectorial force */
2278             tx               = _mm_mul_pd(fscal,dx20);
2279             ty               = _mm_mul_pd(fscal,dy20);
2280             tz               = _mm_mul_pd(fscal,dz20);
2281
2282             /* Update vectorial force */
2283             fix2             = _mm_add_pd(fix2,tx);
2284             fiy2             = _mm_add_pd(fiy2,ty);
2285             fiz2             = _mm_add_pd(fiz2,tz);
2286
2287             fjx0             = _mm_add_pd(fjx0,tx);
2288             fjy0             = _mm_add_pd(fjy0,ty);
2289             fjz0             = _mm_add_pd(fjz0,tz);
2290
2291             }
2292
2293             /**************************
2294              * CALCULATE INTERACTIONS *
2295              **************************/
2296
2297             if (gmx_mm_any_lt(rsq21,rcutoff2))
2298             {
2299
2300             r21              = _mm_mul_pd(rsq21,rinv21);
2301
2302             /* EWALD ELECTROSTATICS */
2303
2304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2305             ewrt             = _mm_mul_pd(r21,ewtabscale);
2306             ewitab           = _mm_cvttpd_epi32(ewrt);
2307             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2308             ewitab           = _mm_slli_epi32(ewitab,2);
2309             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2310             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2311             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2312             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2313             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2314             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2315             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2316             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2317             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2318             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2319
2320             d                = _mm_sub_pd(r21,rswitch);
2321             d                = _mm_max_pd(d,_mm_setzero_pd());
2322             d2               = _mm_mul_pd(d,d);
2323             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2324
2325             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2326
2327             /* Evaluate switch function */
2328             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2329             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2330             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2331
2332             fscal            = felec;
2333
2334             fscal            = _mm_and_pd(fscal,cutoff_mask);
2335
2336             /* Calculate temporary vectorial force */
2337             tx               = _mm_mul_pd(fscal,dx21);
2338             ty               = _mm_mul_pd(fscal,dy21);
2339             tz               = _mm_mul_pd(fscal,dz21);
2340
2341             /* Update vectorial force */
2342             fix2             = _mm_add_pd(fix2,tx);
2343             fiy2             = _mm_add_pd(fiy2,ty);
2344             fiz2             = _mm_add_pd(fiz2,tz);
2345
2346             fjx1             = _mm_add_pd(fjx1,tx);
2347             fjy1             = _mm_add_pd(fjy1,ty);
2348             fjz1             = _mm_add_pd(fjz1,tz);
2349
2350             }
2351
2352             /**************************
2353              * CALCULATE INTERACTIONS *
2354              **************************/
2355
2356             if (gmx_mm_any_lt(rsq22,rcutoff2))
2357             {
2358
2359             r22              = _mm_mul_pd(rsq22,rinv22);
2360
2361             /* EWALD ELECTROSTATICS */
2362
2363             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2364             ewrt             = _mm_mul_pd(r22,ewtabscale);
2365             ewitab           = _mm_cvttpd_epi32(ewrt);
2366             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2367             ewitab           = _mm_slli_epi32(ewitab,2);
2368             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2369             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2370             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2371             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2372             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2373             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2374             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2375             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2376             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2377             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2378
2379             d                = _mm_sub_pd(r22,rswitch);
2380             d                = _mm_max_pd(d,_mm_setzero_pd());
2381             d2               = _mm_mul_pd(d,d);
2382             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2383
2384             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2385
2386             /* Evaluate switch function */
2387             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2388             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2389             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2390
2391             fscal            = felec;
2392
2393             fscal            = _mm_and_pd(fscal,cutoff_mask);
2394
2395             /* Calculate temporary vectorial force */
2396             tx               = _mm_mul_pd(fscal,dx22);
2397             ty               = _mm_mul_pd(fscal,dy22);
2398             tz               = _mm_mul_pd(fscal,dz22);
2399
2400             /* Update vectorial force */
2401             fix2             = _mm_add_pd(fix2,tx);
2402             fiy2             = _mm_add_pd(fiy2,ty);
2403             fiz2             = _mm_add_pd(fiz2,tz);
2404
2405             fjx2             = _mm_add_pd(fjx2,tx);
2406             fjy2             = _mm_add_pd(fjy2,ty);
2407             fjz2             = _mm_add_pd(fjz2,tz);
2408
2409             }
2410
2411             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2412
2413             /* Inner loop uses 573 flops */
2414         }
2415
2416         if(jidx<j_index_end)
2417         {
2418
2419             jnrA             = jjnr[jidx];
2420             j_coord_offsetA  = DIM*jnrA;
2421
2422             /* load j atom coordinates */
2423             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2424                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2425
2426             /* Calculate displacement vector */
2427             dx00             = _mm_sub_pd(ix0,jx0);
2428             dy00             = _mm_sub_pd(iy0,jy0);
2429             dz00             = _mm_sub_pd(iz0,jz0);
2430             dx01             = _mm_sub_pd(ix0,jx1);
2431             dy01             = _mm_sub_pd(iy0,jy1);
2432             dz01             = _mm_sub_pd(iz0,jz1);
2433             dx02             = _mm_sub_pd(ix0,jx2);
2434             dy02             = _mm_sub_pd(iy0,jy2);
2435             dz02             = _mm_sub_pd(iz0,jz2);
2436             dx10             = _mm_sub_pd(ix1,jx0);
2437             dy10             = _mm_sub_pd(iy1,jy0);
2438             dz10             = _mm_sub_pd(iz1,jz0);
2439             dx11             = _mm_sub_pd(ix1,jx1);
2440             dy11             = _mm_sub_pd(iy1,jy1);
2441             dz11             = _mm_sub_pd(iz1,jz1);
2442             dx12             = _mm_sub_pd(ix1,jx2);
2443             dy12             = _mm_sub_pd(iy1,jy2);
2444             dz12             = _mm_sub_pd(iz1,jz2);
2445             dx20             = _mm_sub_pd(ix2,jx0);
2446             dy20             = _mm_sub_pd(iy2,jy0);
2447             dz20             = _mm_sub_pd(iz2,jz0);
2448             dx21             = _mm_sub_pd(ix2,jx1);
2449             dy21             = _mm_sub_pd(iy2,jy1);
2450             dz21             = _mm_sub_pd(iz2,jz1);
2451             dx22             = _mm_sub_pd(ix2,jx2);
2452             dy22             = _mm_sub_pd(iy2,jy2);
2453             dz22             = _mm_sub_pd(iz2,jz2);
2454
2455             /* Calculate squared distance and things based on it */
2456             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2457             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2458             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2459             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2460             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2461             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2462             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2463             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2464             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2465
2466             rinv00           = gmx_mm_invsqrt_pd(rsq00);
2467             rinv01           = gmx_mm_invsqrt_pd(rsq01);
2468             rinv02           = gmx_mm_invsqrt_pd(rsq02);
2469             rinv10           = gmx_mm_invsqrt_pd(rsq10);
2470             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2471             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2472             rinv20           = gmx_mm_invsqrt_pd(rsq20);
2473             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2474             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2475
2476             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2477             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
2478             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
2479             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
2480             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2481             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2482             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
2483             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2484             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2485
2486             fjx0             = _mm_setzero_pd();
2487             fjy0             = _mm_setzero_pd();
2488             fjz0             = _mm_setzero_pd();
2489             fjx1             = _mm_setzero_pd();
2490             fjy1             = _mm_setzero_pd();
2491             fjz1             = _mm_setzero_pd();
2492             fjx2             = _mm_setzero_pd();
2493             fjy2             = _mm_setzero_pd();
2494             fjz2             = _mm_setzero_pd();
2495
2496             /**************************
2497              * CALCULATE INTERACTIONS *
2498              **************************/
2499
2500             if (gmx_mm_any_lt(rsq00,rcutoff2))
2501             {
2502
2503             r00              = _mm_mul_pd(rsq00,rinv00);
2504
2505             /* EWALD ELECTROSTATICS */
2506
2507             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2508             ewrt             = _mm_mul_pd(r00,ewtabscale);
2509             ewitab           = _mm_cvttpd_epi32(ewrt);
2510             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2511             ewitab           = _mm_slli_epi32(ewitab,2);
2512             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2513             ewtabD           = _mm_setzero_pd();
2514             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2515             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2516             ewtabFn          = _mm_setzero_pd();
2517             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2518             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2519             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2520             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
2521             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2522
2523             /* LENNARD-JONES DISPERSION/REPULSION */
2524
2525             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2526             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
2527             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
2528             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
2529             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
2530
2531             d                = _mm_sub_pd(r00,rswitch);
2532             d                = _mm_max_pd(d,_mm_setzero_pd());
2533             d2               = _mm_mul_pd(d,d);
2534             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2535
2536             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2537
2538             /* Evaluate switch function */
2539             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2540             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
2541             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
2542             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2543
2544             fscal            = _mm_add_pd(felec,fvdw);
2545
2546             fscal            = _mm_and_pd(fscal,cutoff_mask);
2547
2548             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2549
2550             /* Calculate temporary vectorial force */
2551             tx               = _mm_mul_pd(fscal,dx00);
2552             ty               = _mm_mul_pd(fscal,dy00);
2553             tz               = _mm_mul_pd(fscal,dz00);
2554
2555             /* Update vectorial force */
2556             fix0             = _mm_add_pd(fix0,tx);
2557             fiy0             = _mm_add_pd(fiy0,ty);
2558             fiz0             = _mm_add_pd(fiz0,tz);
2559
2560             fjx0             = _mm_add_pd(fjx0,tx);
2561             fjy0             = _mm_add_pd(fjy0,ty);
2562             fjz0             = _mm_add_pd(fjz0,tz);
2563
2564             }
2565
2566             /**************************
2567              * CALCULATE INTERACTIONS *
2568              **************************/
2569
2570             if (gmx_mm_any_lt(rsq01,rcutoff2))
2571             {
2572
2573             r01              = _mm_mul_pd(rsq01,rinv01);
2574
2575             /* EWALD ELECTROSTATICS */
2576
2577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2578             ewrt             = _mm_mul_pd(r01,ewtabscale);
2579             ewitab           = _mm_cvttpd_epi32(ewrt);
2580             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2581             ewitab           = _mm_slli_epi32(ewitab,2);
2582             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2583             ewtabD           = _mm_setzero_pd();
2584             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2585             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2586             ewtabFn          = _mm_setzero_pd();
2587             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2588             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2589             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2590             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
2591             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2592
2593             d                = _mm_sub_pd(r01,rswitch);
2594             d                = _mm_max_pd(d,_mm_setzero_pd());
2595             d2               = _mm_mul_pd(d,d);
2596             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2597
2598             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2599
2600             /* Evaluate switch function */
2601             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2602             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
2603             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
2604
2605             fscal            = felec;
2606
2607             fscal            = _mm_and_pd(fscal,cutoff_mask);
2608
2609             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2610
2611             /* Calculate temporary vectorial force */
2612             tx               = _mm_mul_pd(fscal,dx01);
2613             ty               = _mm_mul_pd(fscal,dy01);
2614             tz               = _mm_mul_pd(fscal,dz01);
2615
2616             /* Update vectorial force */
2617             fix0             = _mm_add_pd(fix0,tx);
2618             fiy0             = _mm_add_pd(fiy0,ty);
2619             fiz0             = _mm_add_pd(fiz0,tz);
2620
2621             fjx1             = _mm_add_pd(fjx1,tx);
2622             fjy1             = _mm_add_pd(fjy1,ty);
2623             fjz1             = _mm_add_pd(fjz1,tz);
2624
2625             }
2626
2627             /**************************
2628              * CALCULATE INTERACTIONS *
2629              **************************/
2630
2631             if (gmx_mm_any_lt(rsq02,rcutoff2))
2632             {
2633
2634             r02              = _mm_mul_pd(rsq02,rinv02);
2635
2636             /* EWALD ELECTROSTATICS */
2637
2638             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2639             ewrt             = _mm_mul_pd(r02,ewtabscale);
2640             ewitab           = _mm_cvttpd_epi32(ewrt);
2641             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2642             ewitab           = _mm_slli_epi32(ewitab,2);
2643             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2644             ewtabD           = _mm_setzero_pd();
2645             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2646             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2647             ewtabFn          = _mm_setzero_pd();
2648             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2649             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2650             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2651             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
2652             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2653
2654             d                = _mm_sub_pd(r02,rswitch);
2655             d                = _mm_max_pd(d,_mm_setzero_pd());
2656             d2               = _mm_mul_pd(d,d);
2657             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2658
2659             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2660
2661             /* Evaluate switch function */
2662             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2663             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
2664             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2665
2666             fscal            = felec;
2667
2668             fscal            = _mm_and_pd(fscal,cutoff_mask);
2669
2670             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2671
2672             /* Calculate temporary vectorial force */
2673             tx               = _mm_mul_pd(fscal,dx02);
2674             ty               = _mm_mul_pd(fscal,dy02);
2675             tz               = _mm_mul_pd(fscal,dz02);
2676
2677             /* Update vectorial force */
2678             fix0             = _mm_add_pd(fix0,tx);
2679             fiy0             = _mm_add_pd(fiy0,ty);
2680             fiz0             = _mm_add_pd(fiz0,tz);
2681
2682             fjx2             = _mm_add_pd(fjx2,tx);
2683             fjy2             = _mm_add_pd(fjy2,ty);
2684             fjz2             = _mm_add_pd(fjz2,tz);
2685
2686             }
2687
2688             /**************************
2689              * CALCULATE INTERACTIONS *
2690              **************************/
2691
2692             if (gmx_mm_any_lt(rsq10,rcutoff2))
2693             {
2694
2695             r10              = _mm_mul_pd(rsq10,rinv10);
2696
2697             /* EWALD ELECTROSTATICS */
2698
2699             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2700             ewrt             = _mm_mul_pd(r10,ewtabscale);
2701             ewitab           = _mm_cvttpd_epi32(ewrt);
2702             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2703             ewitab           = _mm_slli_epi32(ewitab,2);
2704             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2705             ewtabD           = _mm_setzero_pd();
2706             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2707             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2708             ewtabFn          = _mm_setzero_pd();
2709             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2710             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2711             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2712             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2713             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2714
2715             d                = _mm_sub_pd(r10,rswitch);
2716             d                = _mm_max_pd(d,_mm_setzero_pd());
2717             d2               = _mm_mul_pd(d,d);
2718             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2719
2720             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2721
2722             /* Evaluate switch function */
2723             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2724             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2725             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2726
2727             fscal            = felec;
2728
2729             fscal            = _mm_and_pd(fscal,cutoff_mask);
2730
2731             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2732
2733             /* Calculate temporary vectorial force */
2734             tx               = _mm_mul_pd(fscal,dx10);
2735             ty               = _mm_mul_pd(fscal,dy10);
2736             tz               = _mm_mul_pd(fscal,dz10);
2737
2738             /* Update vectorial force */
2739             fix1             = _mm_add_pd(fix1,tx);
2740             fiy1             = _mm_add_pd(fiy1,ty);
2741             fiz1             = _mm_add_pd(fiz1,tz);
2742
2743             fjx0             = _mm_add_pd(fjx0,tx);
2744             fjy0             = _mm_add_pd(fjy0,ty);
2745             fjz0             = _mm_add_pd(fjz0,tz);
2746
2747             }
2748
2749             /**************************
2750              * CALCULATE INTERACTIONS *
2751              **************************/
2752
2753             if (gmx_mm_any_lt(rsq11,rcutoff2))
2754             {
2755
2756             r11              = _mm_mul_pd(rsq11,rinv11);
2757
2758             /* EWALD ELECTROSTATICS */
2759
2760             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2761             ewrt             = _mm_mul_pd(r11,ewtabscale);
2762             ewitab           = _mm_cvttpd_epi32(ewrt);
2763             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2764             ewitab           = _mm_slli_epi32(ewitab,2);
2765             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2766             ewtabD           = _mm_setzero_pd();
2767             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2768             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2769             ewtabFn          = _mm_setzero_pd();
2770             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2771             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2772             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2773             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2774             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2775
2776             d                = _mm_sub_pd(r11,rswitch);
2777             d                = _mm_max_pd(d,_mm_setzero_pd());
2778             d2               = _mm_mul_pd(d,d);
2779             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2780
2781             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2782
2783             /* Evaluate switch function */
2784             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2785             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2786             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2787
2788             fscal            = felec;
2789
2790             fscal            = _mm_and_pd(fscal,cutoff_mask);
2791
2792             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2793
2794             /* Calculate temporary vectorial force */
2795             tx               = _mm_mul_pd(fscal,dx11);
2796             ty               = _mm_mul_pd(fscal,dy11);
2797             tz               = _mm_mul_pd(fscal,dz11);
2798
2799             /* Update vectorial force */
2800             fix1             = _mm_add_pd(fix1,tx);
2801             fiy1             = _mm_add_pd(fiy1,ty);
2802             fiz1             = _mm_add_pd(fiz1,tz);
2803
2804             fjx1             = _mm_add_pd(fjx1,tx);
2805             fjy1             = _mm_add_pd(fjy1,ty);
2806             fjz1             = _mm_add_pd(fjz1,tz);
2807
2808             }
2809
2810             /**************************
2811              * CALCULATE INTERACTIONS *
2812              **************************/
2813
2814             if (gmx_mm_any_lt(rsq12,rcutoff2))
2815             {
2816
2817             r12              = _mm_mul_pd(rsq12,rinv12);
2818
2819             /* EWALD ELECTROSTATICS */
2820
2821             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2822             ewrt             = _mm_mul_pd(r12,ewtabscale);
2823             ewitab           = _mm_cvttpd_epi32(ewrt);
2824             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2825             ewitab           = _mm_slli_epi32(ewitab,2);
2826             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2827             ewtabD           = _mm_setzero_pd();
2828             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2829             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2830             ewtabFn          = _mm_setzero_pd();
2831             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2832             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2833             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2834             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2835             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2836
2837             d                = _mm_sub_pd(r12,rswitch);
2838             d                = _mm_max_pd(d,_mm_setzero_pd());
2839             d2               = _mm_mul_pd(d,d);
2840             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2841
2842             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2843
2844             /* Evaluate switch function */
2845             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2846             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2847             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2848
2849             fscal            = felec;
2850
2851             fscal            = _mm_and_pd(fscal,cutoff_mask);
2852
2853             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2854
2855             /* Calculate temporary vectorial force */
2856             tx               = _mm_mul_pd(fscal,dx12);
2857             ty               = _mm_mul_pd(fscal,dy12);
2858             tz               = _mm_mul_pd(fscal,dz12);
2859
2860             /* Update vectorial force */
2861             fix1             = _mm_add_pd(fix1,tx);
2862             fiy1             = _mm_add_pd(fiy1,ty);
2863             fiz1             = _mm_add_pd(fiz1,tz);
2864
2865             fjx2             = _mm_add_pd(fjx2,tx);
2866             fjy2             = _mm_add_pd(fjy2,ty);
2867             fjz2             = _mm_add_pd(fjz2,tz);
2868
2869             }
2870
2871             /**************************
2872              * CALCULATE INTERACTIONS *
2873              **************************/
2874
2875             if (gmx_mm_any_lt(rsq20,rcutoff2))
2876             {
2877
2878             r20              = _mm_mul_pd(rsq20,rinv20);
2879
2880             /* EWALD ELECTROSTATICS */
2881
2882             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2883             ewrt             = _mm_mul_pd(r20,ewtabscale);
2884             ewitab           = _mm_cvttpd_epi32(ewrt);
2885             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2886             ewitab           = _mm_slli_epi32(ewitab,2);
2887             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2888             ewtabD           = _mm_setzero_pd();
2889             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2890             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2891             ewtabFn          = _mm_setzero_pd();
2892             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2893             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2894             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2895             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2896             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2897
2898             d                = _mm_sub_pd(r20,rswitch);
2899             d                = _mm_max_pd(d,_mm_setzero_pd());
2900             d2               = _mm_mul_pd(d,d);
2901             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2902
2903             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2904
2905             /* Evaluate switch function */
2906             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2907             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2908             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2909
2910             fscal            = felec;
2911
2912             fscal            = _mm_and_pd(fscal,cutoff_mask);
2913
2914             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2915
2916             /* Calculate temporary vectorial force */
2917             tx               = _mm_mul_pd(fscal,dx20);
2918             ty               = _mm_mul_pd(fscal,dy20);
2919             tz               = _mm_mul_pd(fscal,dz20);
2920
2921             /* Update vectorial force */
2922             fix2             = _mm_add_pd(fix2,tx);
2923             fiy2             = _mm_add_pd(fiy2,ty);
2924             fiz2             = _mm_add_pd(fiz2,tz);
2925
2926             fjx0             = _mm_add_pd(fjx0,tx);
2927             fjy0             = _mm_add_pd(fjy0,ty);
2928             fjz0             = _mm_add_pd(fjz0,tz);
2929
2930             }
2931
2932             /**************************
2933              * CALCULATE INTERACTIONS *
2934              **************************/
2935
2936             if (gmx_mm_any_lt(rsq21,rcutoff2))
2937             {
2938
2939             r21              = _mm_mul_pd(rsq21,rinv21);
2940
2941             /* EWALD ELECTROSTATICS */
2942
2943             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2944             ewrt             = _mm_mul_pd(r21,ewtabscale);
2945             ewitab           = _mm_cvttpd_epi32(ewrt);
2946             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2947             ewitab           = _mm_slli_epi32(ewitab,2);
2948             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2949             ewtabD           = _mm_setzero_pd();
2950             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2951             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2952             ewtabFn          = _mm_setzero_pd();
2953             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2954             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2955             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2956             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2957             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2958
2959             d                = _mm_sub_pd(r21,rswitch);
2960             d                = _mm_max_pd(d,_mm_setzero_pd());
2961             d2               = _mm_mul_pd(d,d);
2962             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2963
2964             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2965
2966             /* Evaluate switch function */
2967             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2968             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2969             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2970
2971             fscal            = felec;
2972
2973             fscal            = _mm_and_pd(fscal,cutoff_mask);
2974
2975             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2976
2977             /* Calculate temporary vectorial force */
2978             tx               = _mm_mul_pd(fscal,dx21);
2979             ty               = _mm_mul_pd(fscal,dy21);
2980             tz               = _mm_mul_pd(fscal,dz21);
2981
2982             /* Update vectorial force */
2983             fix2             = _mm_add_pd(fix2,tx);
2984             fiy2             = _mm_add_pd(fiy2,ty);
2985             fiz2             = _mm_add_pd(fiz2,tz);
2986
2987             fjx1             = _mm_add_pd(fjx1,tx);
2988             fjy1             = _mm_add_pd(fjy1,ty);
2989             fjz1             = _mm_add_pd(fjz1,tz);
2990
2991             }
2992
2993             /**************************
2994              * CALCULATE INTERACTIONS *
2995              **************************/
2996
2997             if (gmx_mm_any_lt(rsq22,rcutoff2))
2998             {
2999
3000             r22              = _mm_mul_pd(rsq22,rinv22);
3001
3002             /* EWALD ELECTROSTATICS */
3003
3004             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
3005             ewrt             = _mm_mul_pd(r22,ewtabscale);
3006             ewitab           = _mm_cvttpd_epi32(ewrt);
3007             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
3008             ewitab           = _mm_slli_epi32(ewitab,2);
3009             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
3010             ewtabD           = _mm_setzero_pd();
3011             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
3012             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
3013             ewtabFn          = _mm_setzero_pd();
3014             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
3015             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
3016             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
3017             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
3018             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
3019
3020             d                = _mm_sub_pd(r22,rswitch);
3021             d                = _mm_max_pd(d,_mm_setzero_pd());
3022             d2               = _mm_mul_pd(d,d);
3023             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
3024
3025             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
3026
3027             /* Evaluate switch function */
3028             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
3029             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
3030             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
3031
3032             fscal            = felec;
3033
3034             fscal            = _mm_and_pd(fscal,cutoff_mask);
3035
3036             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
3037
3038             /* Calculate temporary vectorial force */
3039             tx               = _mm_mul_pd(fscal,dx22);
3040             ty               = _mm_mul_pd(fscal,dy22);
3041             tz               = _mm_mul_pd(fscal,dz22);
3042
3043             /* Update vectorial force */
3044             fix2             = _mm_add_pd(fix2,tx);
3045             fiy2             = _mm_add_pd(fiy2,ty);
3046             fiz2             = _mm_add_pd(fiz2,tz);
3047
3048             fjx2             = _mm_add_pd(fjx2,tx);
3049             fjy2             = _mm_add_pd(fjy2,ty);
3050             fjz2             = _mm_add_pd(fjz2,tz);
3051
3052             }
3053
3054             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
3055
3056             /* Inner loop uses 573 flops */
3057         }
3058
3059         /* End of innermost loop */
3060
3061         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
3062                                               f+i_coord_offset,fshift+i_shift_offset);
3063
3064         /* Increment number of inner iterations */
3065         inneriter                  += j_index_end - j_index_start;
3066
3067         /* Outer loop uses 18 flops */
3068     }
3069
3070     /* Increment number of outer iterations */
3071     outeriter        += nri;
3072
3073     /* Update outer/inner flops */
3074
3075     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*573);
3076 }