src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 107     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 108     __m128i          ewitab;
 109     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     real             *ewtab;
 111     __m128d          dummy_mask,cutoff_mask;
 112     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 113     __m128d          one     = _mm_set1_pd(1.0);
 114     __m128d          two     = _mm_set1_pd(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_pd(fr->ic->epsfac);
 127     charge           = mdatoms->chargeA;
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 133     ewtab            = fr->ic->tabq_coul_FDV0;
 134     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 135     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 136
 137     /* Setup water-specific parameters */
 138     inr              = nlist->iinr[0];
 139     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 140     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 141     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 142     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 143
 144     jq0              = _mm_set1_pd(charge[inr+0]);
 145     jq1              = _mm_set1_pd(charge[inr+1]);
 146     jq2              = _mm_set1_pd(charge[inr+2]);
 147     vdwjidx0A        = 2*vdwtype[inr+0];
 148     qq00             = _mm_mul_pd(iq0,jq0);
 149     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 150     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 151     qq01             = _mm_mul_pd(iq0,jq1);
 152     qq02             = _mm_mul_pd(iq0,jq2);
 153     qq10             = _mm_mul_pd(iq1,jq0);
 154     qq11             = _mm_mul_pd(iq1,jq1);
 155     qq12             = _mm_mul_pd(iq1,jq2);
 156     qq20             = _mm_mul_pd(iq2,jq0);
 157     qq21             = _mm_mul_pd(iq2,jq1);
 158     qq22             = _mm_mul_pd(iq2,jq2);
 159
 160     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 161     rcutoff_scalar   = fr->ic->rcoulomb;
 162     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 163     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 164
 165     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 166     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 167
 168     /* Avoid stupid compiler warnings */
 169     jnrA = jnrB = 0;
 170     j_coord_offsetA = 0;
 171     j_coord_offsetB = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     /* Start outer loop over neighborlists */
 177     for(iidx=0; iidx<nri; iidx++)
 178     {
 179         /* Load shift vector for this list */
 180         i_shift_offset   = DIM*shiftidx[iidx];
 181
 182         /* Load limits for loop over neighbors */
 183         j_index_start    = jindex[iidx];
 184         j_index_end      = jindex[iidx+1];
 185
 186         /* Get outer coordinate index */
 187         inr              = iinr[iidx];
 188         i_coord_offset   = DIM*inr;
 189
 190         /* Load i particle coords and add shift vector */
 191         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 192                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 193
 194         fix0             = _mm_setzero_pd();
 195         fiy0             = _mm_setzero_pd();
 196         fiz0             = _mm_setzero_pd();
 197         fix1             = _mm_setzero_pd();
 198         fiy1             = _mm_setzero_pd();
 199         fiz1             = _mm_setzero_pd();
 200         fix2             = _mm_setzero_pd();
 201         fiy2             = _mm_setzero_pd();
 202         fiz2             = _mm_setzero_pd();
 203
 204         /* Reset potential sums */
 205         velecsum         = _mm_setzero_pd();
 206         vvdwsum          = _mm_setzero_pd();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             j_coord_offsetA  = DIM*jnrA;
 216             j_coord_offsetB  = DIM*jnrB;
 217
 218             /* load j atom coordinates */
 219             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 220                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _mm_sub_pd(ix0,jx0);
 224             dy00             = _mm_sub_pd(iy0,jy0);
 225             dz00             = _mm_sub_pd(iz0,jz0);
 226             dx01             = _mm_sub_pd(ix0,jx1);
 227             dy01             = _mm_sub_pd(iy0,jy1);
 228             dz01             = _mm_sub_pd(iz0,jz1);
 229             dx02             = _mm_sub_pd(ix0,jx2);
 230             dy02             = _mm_sub_pd(iy0,jy2);
 231             dz02             = _mm_sub_pd(iz0,jz2);
 232             dx10             = _mm_sub_pd(ix1,jx0);
 233             dy10             = _mm_sub_pd(iy1,jy0);
 234             dz10             = _mm_sub_pd(iz1,jz0);
 235             dx11             = _mm_sub_pd(ix1,jx1);
 236             dy11             = _mm_sub_pd(iy1,jy1);
 237             dz11             = _mm_sub_pd(iz1,jz1);
 238             dx12             = _mm_sub_pd(ix1,jx2);
 239             dy12             = _mm_sub_pd(iy1,jy2);
 240             dz12             = _mm_sub_pd(iz1,jz2);
 241             dx20             = _mm_sub_pd(ix2,jx0);
 242             dy20             = _mm_sub_pd(iy2,jy0);
 243             dz20             = _mm_sub_pd(iz2,jz0);
 244             dx21             = _mm_sub_pd(ix2,jx1);
 245             dy21             = _mm_sub_pd(iy2,jy1);
 246             dz21             = _mm_sub_pd(iz2,jz1);
 247             dx22             = _mm_sub_pd(ix2,jx2);
 248             dy22             = _mm_sub_pd(iy2,jy2);
 249             dz22             = _mm_sub_pd(iz2,jz2);
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 253             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 254             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 255             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 256             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 257             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 258             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 259             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 260             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 261
 262             rinv00           = sse41_invsqrt_d(rsq00);
 263             rinv01           = sse41_invsqrt_d(rsq01);
 264             rinv02           = sse41_invsqrt_d(rsq02);
 265             rinv10           = sse41_invsqrt_d(rsq10);
 266             rinv11           = sse41_invsqrt_d(rsq11);
 267             rinv12           = sse41_invsqrt_d(rsq12);
 268             rinv20           = sse41_invsqrt_d(rsq20);
 269             rinv21           = sse41_invsqrt_d(rsq21);
 270             rinv22           = sse41_invsqrt_d(rsq22);
 271
 272             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 273             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 274             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 275             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 276             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 277             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 278             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 279             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 280             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 281
 282             fjx0             = _mm_setzero_pd();
 283             fjy0             = _mm_setzero_pd();
 284             fjz0             = _mm_setzero_pd();
 285             fjx1             = _mm_setzero_pd();
 286             fjy1             = _mm_setzero_pd();
 287             fjz1             = _mm_setzero_pd();
 288             fjx2             = _mm_setzero_pd();
 289             fjy2             = _mm_setzero_pd();
 290             fjz2             = _mm_setzero_pd();
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             if (gmx_mm_any_lt(rsq00,rcutoff2))
 297             {
 298
 299             r00              = _mm_mul_pd(rsq00,rinv00);
 300
 301             /* EWALD ELECTROSTATICS */
 302
 303             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 304             ewrt             = _mm_mul_pd(r00,ewtabscale);
 305             ewitab           = _mm_cvttpd_epi32(ewrt);
 306             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 307             ewitab           = _mm_slli_epi32(ewitab,2);
 308             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 309             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 310             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 311             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 312             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 313             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 314             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 315             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 316             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 317             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 318
 319             /* LENNARD-JONES DISPERSION/REPULSION */
 320
 321             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 322             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 323             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 324             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 325                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 326             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 327
 328             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velec            = _mm_and_pd(velec,cutoff_mask);
 332             velecsum         = _mm_add_pd(velecsum,velec);
 333             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 334             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 335
 336             fscal            = _mm_add_pd(felec,fvdw);
 337
 338             fscal            = _mm_and_pd(fscal,cutoff_mask);
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = _mm_mul_pd(fscal,dx00);
 342             ty               = _mm_mul_pd(fscal,dy00);
 343             tz               = _mm_mul_pd(fscal,dz00);
 344
 345             /* Update vectorial force */
 346             fix0             = _mm_add_pd(fix0,tx);
 347             fiy0             = _mm_add_pd(fiy0,ty);
 348             fiz0             = _mm_add_pd(fiz0,tz);
 349
 350             fjx0             = _mm_add_pd(fjx0,tx);
 351             fjy0             = _mm_add_pd(fjy0,ty);
 352             fjz0             = _mm_add_pd(fjz0,tz);
 353
 354             }
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             if (gmx_mm_any_lt(rsq01,rcutoff2))
 361             {
 362
 363             r01              = _mm_mul_pd(rsq01,rinv01);
 364
 365             /* EWALD ELECTROSTATICS */
 366
 367             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 368             ewrt             = _mm_mul_pd(r01,ewtabscale);
 369             ewitab           = _mm_cvttpd_epi32(ewrt);
 370             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 371             ewitab           = _mm_slli_epi32(ewitab,2);
 372             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 373             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 374             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 375             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 376             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 377             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 378             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 379             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 380             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 381             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 382
 383             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _mm_and_pd(velec,cutoff_mask);
 387             velecsum         = _mm_add_pd(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             fscal            = _mm_and_pd(fscal,cutoff_mask);
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm_mul_pd(fscal,dx01);
 395             ty               = _mm_mul_pd(fscal,dy01);
 396             tz               = _mm_mul_pd(fscal,dz01);
 397
 398             /* Update vectorial force */
 399             fix0             = _mm_add_pd(fix0,tx);
 400             fiy0             = _mm_add_pd(fiy0,ty);
 401             fiz0             = _mm_add_pd(fiz0,tz);
 402
 403             fjx1             = _mm_add_pd(fjx1,tx);
 404             fjy1             = _mm_add_pd(fjy1,ty);
 405             fjz1             = _mm_add_pd(fjz1,tz);
 406
 407             }
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             if (gmx_mm_any_lt(rsq02,rcutoff2))
 414             {
 415
 416             r02              = _mm_mul_pd(rsq02,rinv02);
 417
 418             /* EWALD ELECTROSTATICS */
 419
 420             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 421             ewrt             = _mm_mul_pd(r02,ewtabscale);
 422             ewitab           = _mm_cvttpd_epi32(ewrt);
 423             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 424             ewitab           = _mm_slli_epi32(ewitab,2);
 425             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 426             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 427             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 428             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 429             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 430             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 431             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 432             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 433             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
 434             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 435
 436             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velec            = _mm_and_pd(velec,cutoff_mask);
 440             velecsum         = _mm_add_pd(velecsum,velec);
 441
 442             fscal            = felec;
 443
 444             fscal            = _mm_and_pd(fscal,cutoff_mask);
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm_mul_pd(fscal,dx02);
 448             ty               = _mm_mul_pd(fscal,dy02);
 449             tz               = _mm_mul_pd(fscal,dz02);
 450
 451             /* Update vectorial force */
 452             fix0             = _mm_add_pd(fix0,tx);
 453             fiy0             = _mm_add_pd(fiy0,ty);
 454             fiz0             = _mm_add_pd(fiz0,tz);
 455
 456             fjx2             = _mm_add_pd(fjx2,tx);
 457             fjy2             = _mm_add_pd(fjy2,ty);
 458             fjz2             = _mm_add_pd(fjz2,tz);
 459
 460             }
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             if (gmx_mm_any_lt(rsq10,rcutoff2))
 467             {
 468
 469             r10              = _mm_mul_pd(rsq10,rinv10);
 470
 471             /* EWALD ELECTROSTATICS */
 472
 473             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 474             ewrt             = _mm_mul_pd(r10,ewtabscale);
 475             ewitab           = _mm_cvttpd_epi32(ewrt);
 476             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 477             ewitab           = _mm_slli_epi32(ewitab,2);
 478             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 479             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 480             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 481             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 482             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 483             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 484             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 485             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 486             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 487             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 488
 489             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velec            = _mm_and_pd(velec,cutoff_mask);
 493             velecsum         = _mm_add_pd(velecsum,velec);
 494
 495             fscal            = felec;
 496
 497             fscal            = _mm_and_pd(fscal,cutoff_mask);
 498
 499             /* Calculate temporary vectorial force */
 500             tx               = _mm_mul_pd(fscal,dx10);
 501             ty               = _mm_mul_pd(fscal,dy10);
 502             tz               = _mm_mul_pd(fscal,dz10);
 503
 504             /* Update vectorial force */
 505             fix1             = _mm_add_pd(fix1,tx);
 506             fiy1             = _mm_add_pd(fiy1,ty);
 507             fiz1             = _mm_add_pd(fiz1,tz);
 508
 509             fjx0             = _mm_add_pd(fjx0,tx);
 510             fjy0             = _mm_add_pd(fjy0,ty);
 511             fjz0             = _mm_add_pd(fjz0,tz);
 512
 513             }
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             if (gmx_mm_any_lt(rsq11,rcutoff2))
 520             {
 521
 522             r11              = _mm_mul_pd(rsq11,rinv11);
 523
 524             /* EWALD ELECTROSTATICS */
 525
 526             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 527             ewrt             = _mm_mul_pd(r11,ewtabscale);
 528             ewitab           = _mm_cvttpd_epi32(ewrt);
 529             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 530             ewitab           = _mm_slli_epi32(ewitab,2);
 531             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 532             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 533             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 534             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 535             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 536             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 537             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 538             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 539             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 540             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 541
 542             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 543
 544             /* Update potential sum for this i atom from the interaction with this j atom. */
 545             velec            = _mm_and_pd(velec,cutoff_mask);
 546             velecsum         = _mm_add_pd(velecsum,velec);
 547
 548             fscal            = felec;
 549
 550             fscal            = _mm_and_pd(fscal,cutoff_mask);
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = _mm_mul_pd(fscal,dx11);
 554             ty               = _mm_mul_pd(fscal,dy11);
 555             tz               = _mm_mul_pd(fscal,dz11);
 556
 557             /* Update vectorial force */
 558             fix1             = _mm_add_pd(fix1,tx);
 559             fiy1             = _mm_add_pd(fiy1,ty);
 560             fiz1             = _mm_add_pd(fiz1,tz);
 561
 562             fjx1             = _mm_add_pd(fjx1,tx);
 563             fjy1             = _mm_add_pd(fjy1,ty);
 564             fjz1             = _mm_add_pd(fjz1,tz);
 565
 566             }
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             if (gmx_mm_any_lt(rsq12,rcutoff2))
 573             {
 574
 575             r12              = _mm_mul_pd(rsq12,rinv12);
 576
 577             /* EWALD ELECTROSTATICS */
 578
 579             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 580             ewrt             = _mm_mul_pd(r12,ewtabscale);
 581             ewitab           = _mm_cvttpd_epi32(ewrt);
 582             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 583             ewitab           = _mm_slli_epi32(ewitab,2);
 584             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 585             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 586             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 587             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 588             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 589             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 590             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 591             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 592             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 593             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 594
 595             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 596
 597             /* Update potential sum for this i atom from the interaction with this j atom. */
 598             velec            = _mm_and_pd(velec,cutoff_mask);
 599             velecsum         = _mm_add_pd(velecsum,velec);
 600
 601             fscal            = felec;
 602
 603             fscal            = _mm_and_pd(fscal,cutoff_mask);
 604
 605             /* Calculate temporary vectorial force */
 606             tx               = _mm_mul_pd(fscal,dx12);
 607             ty               = _mm_mul_pd(fscal,dy12);
 608             tz               = _mm_mul_pd(fscal,dz12);
 609
 610             /* Update vectorial force */
 611             fix1             = _mm_add_pd(fix1,tx);
 612             fiy1             = _mm_add_pd(fiy1,ty);
 613             fiz1             = _mm_add_pd(fiz1,tz);
 614
 615             fjx2             = _mm_add_pd(fjx2,tx);
 616             fjy2             = _mm_add_pd(fjy2,ty);
 617             fjz2             = _mm_add_pd(fjz2,tz);
 618
 619             }
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             if (gmx_mm_any_lt(rsq20,rcutoff2))
 626             {
 627
 628             r20              = _mm_mul_pd(rsq20,rinv20);
 629
 630             /* EWALD ELECTROSTATICS */
 631
 632             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 633             ewrt             = _mm_mul_pd(r20,ewtabscale);
 634             ewitab           = _mm_cvttpd_epi32(ewrt);
 635             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 636             ewitab           = _mm_slli_epi32(ewitab,2);
 637             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 638             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 639             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 640             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 641             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 642             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 643             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 644             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 645             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 646             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 647
 648             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 649
 650             /* Update potential sum for this i atom from the interaction with this j atom. */
 651             velec            = _mm_and_pd(velec,cutoff_mask);
 652             velecsum         = _mm_add_pd(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656             fscal            = _mm_and_pd(fscal,cutoff_mask);
 657
 658             /* Calculate temporary vectorial force */
 659             tx               = _mm_mul_pd(fscal,dx20);
 660             ty               = _mm_mul_pd(fscal,dy20);
 661             tz               = _mm_mul_pd(fscal,dz20);
 662
 663             /* Update vectorial force */
 664             fix2             = _mm_add_pd(fix2,tx);
 665             fiy2             = _mm_add_pd(fiy2,ty);
 666             fiz2             = _mm_add_pd(fiz2,tz);
 667
 668             fjx0             = _mm_add_pd(fjx0,tx);
 669             fjy0             = _mm_add_pd(fjy0,ty);
 670             fjz0             = _mm_add_pd(fjz0,tz);
 671
 672             }
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             if (gmx_mm_any_lt(rsq21,rcutoff2))
 679             {
 680
 681             r21              = _mm_mul_pd(rsq21,rinv21);
 682
 683             /* EWALD ELECTROSTATICS */
 684
 685             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 686             ewrt             = _mm_mul_pd(r21,ewtabscale);
 687             ewitab           = _mm_cvttpd_epi32(ewrt);
 688             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 689             ewitab           = _mm_slli_epi32(ewitab,2);
 690             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 691             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 692             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 693             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 694             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 695             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 696             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 697             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 698             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
 699             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 700
 701             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 702
 703             /* Update potential sum for this i atom from the interaction with this j atom. */
 704             velec            = _mm_and_pd(velec,cutoff_mask);
 705             velecsum         = _mm_add_pd(velecsum,velec);
 706
 707             fscal            = felec;
 708
 709             fscal            = _mm_and_pd(fscal,cutoff_mask);
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = _mm_mul_pd(fscal,dx21);
 713             ty               = _mm_mul_pd(fscal,dy21);
 714             tz               = _mm_mul_pd(fscal,dz21);
 715
 716             /* Update vectorial force */
 717             fix2             = _mm_add_pd(fix2,tx);
 718             fiy2             = _mm_add_pd(fiy2,ty);
 719             fiz2             = _mm_add_pd(fiz2,tz);
 720
 721             fjx1             = _mm_add_pd(fjx1,tx);
 722             fjy1             = _mm_add_pd(fjy1,ty);
 723             fjz1             = _mm_add_pd(fjz1,tz);
 724
 725             }
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             if (gmx_mm_any_lt(rsq22,rcutoff2))
 732             {
 733
 734             r22              = _mm_mul_pd(rsq22,rinv22);
 735
 736             /* EWALD ELECTROSTATICS */
 737
 738             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 739             ewrt             = _mm_mul_pd(r22,ewtabscale);
 740             ewitab           = _mm_cvttpd_epi32(ewrt);
 741             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 742             ewitab           = _mm_slli_epi32(ewitab,2);
 743             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 744             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 745             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 746             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 747             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 748             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 749             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 750             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 751             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
 752             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 753
 754             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 755
 756             /* Update potential sum for this i atom from the interaction with this j atom. */
 757             velec            = _mm_and_pd(velec,cutoff_mask);
 758             velecsum         = _mm_add_pd(velecsum,velec);
 759
 760             fscal            = felec;
 761
 762             fscal            = _mm_and_pd(fscal,cutoff_mask);
 763
 764             /* Calculate temporary vectorial force */
 765             tx               = _mm_mul_pd(fscal,dx22);
 766             ty               = _mm_mul_pd(fscal,dy22);
 767             tz               = _mm_mul_pd(fscal,dz22);
 768
 769             /* Update vectorial force */
 770             fix2             = _mm_add_pd(fix2,tx);
 771             fiy2             = _mm_add_pd(fiy2,ty);
 772             fiz2             = _mm_add_pd(fiz2,tz);
 773
 774             fjx2             = _mm_add_pd(fjx2,tx);
 775             fjy2             = _mm_add_pd(fjy2,ty);
 776             fjz2             = _mm_add_pd(fjz2,tz);
 777
 778             }
 779
 780             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 781
 782             /* Inner loop uses 432 flops */
 783         }
 784
 785         if(jidx<j_index_end)
 786         {
 787
 788             jnrA             = jjnr[jidx];
 789             j_coord_offsetA  = DIM*jnrA;
 790
 791             /* load j atom coordinates */
 792             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 793                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 794
 795             /* Calculate displacement vector */
 796             dx00             = _mm_sub_pd(ix0,jx0);
 797             dy00             = _mm_sub_pd(iy0,jy0);
 798             dz00             = _mm_sub_pd(iz0,jz0);
 799             dx01             = _mm_sub_pd(ix0,jx1);
 800             dy01             = _mm_sub_pd(iy0,jy1);
 801             dz01             = _mm_sub_pd(iz0,jz1);
 802             dx02             = _mm_sub_pd(ix0,jx2);
 803             dy02             = _mm_sub_pd(iy0,jy2);
 804             dz02             = _mm_sub_pd(iz0,jz2);
 805             dx10             = _mm_sub_pd(ix1,jx0);
 806             dy10             = _mm_sub_pd(iy1,jy0);
 807             dz10             = _mm_sub_pd(iz1,jz0);
 808             dx11             = _mm_sub_pd(ix1,jx1);
 809             dy11             = _mm_sub_pd(iy1,jy1);
 810             dz11             = _mm_sub_pd(iz1,jz1);
 811             dx12             = _mm_sub_pd(ix1,jx2);
 812             dy12             = _mm_sub_pd(iy1,jy2);
 813             dz12             = _mm_sub_pd(iz1,jz2);
 814             dx20             = _mm_sub_pd(ix2,jx0);
 815             dy20             = _mm_sub_pd(iy2,jy0);
 816             dz20             = _mm_sub_pd(iz2,jz0);
 817             dx21             = _mm_sub_pd(ix2,jx1);
 818             dy21             = _mm_sub_pd(iy2,jy1);
 819             dz21             = _mm_sub_pd(iz2,jz1);
 820             dx22             = _mm_sub_pd(ix2,jx2);
 821             dy22             = _mm_sub_pd(iy2,jy2);
 822             dz22             = _mm_sub_pd(iz2,jz2);
 823
 824             /* Calculate squared distance and things based on it */
 825             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 826             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 827             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 828             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 829             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 830             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 831             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 832             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 833             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 834
 835             rinv00           = sse41_invsqrt_d(rsq00);
 836             rinv01           = sse41_invsqrt_d(rsq01);
 837             rinv02           = sse41_invsqrt_d(rsq02);
 838             rinv10           = sse41_invsqrt_d(rsq10);
 839             rinv11           = sse41_invsqrt_d(rsq11);
 840             rinv12           = sse41_invsqrt_d(rsq12);
 841             rinv20           = sse41_invsqrt_d(rsq20);
 842             rinv21           = sse41_invsqrt_d(rsq21);
 843             rinv22           = sse41_invsqrt_d(rsq22);
 844
 845             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 846             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 847             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 848             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 849             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 850             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 851             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 852             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 853             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 854
 855             fjx0             = _mm_setzero_pd();
 856             fjy0             = _mm_setzero_pd();
 857             fjz0             = _mm_setzero_pd();
 858             fjx1             = _mm_setzero_pd();
 859             fjy1             = _mm_setzero_pd();
 860             fjz1             = _mm_setzero_pd();
 861             fjx2             = _mm_setzero_pd();
 862             fjy2             = _mm_setzero_pd();
 863             fjz2             = _mm_setzero_pd();
 864
 865             /**************************
 866              * CALCULATE INTERACTIONS *
 867              **************************/
 868
 869             if (gmx_mm_any_lt(rsq00,rcutoff2))
 870             {
 871
 872             r00              = _mm_mul_pd(rsq00,rinv00);
 873
 874             /* EWALD ELECTROSTATICS */
 875
 876             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 877             ewrt             = _mm_mul_pd(r00,ewtabscale);
 878             ewitab           = _mm_cvttpd_epi32(ewrt);
 879             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 880             ewitab           = _mm_slli_epi32(ewitab,2);
 881             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 882             ewtabD           = _mm_setzero_pd();
 883             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 884             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 885             ewtabFn          = _mm_setzero_pd();
 886             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 887             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 888             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 889             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 890             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 891
 892             /* LENNARD-JONES DISPERSION/REPULSION */
 893
 894             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 895             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 896             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 897             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 898                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 899             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 900
 901             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 902
 903             /* Update potential sum for this i atom from the interaction with this j atom. */
 904             velec            = _mm_and_pd(velec,cutoff_mask);
 905             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 906             velecsum         = _mm_add_pd(velecsum,velec);
 907             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 908             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 909             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 910
 911             fscal            = _mm_add_pd(felec,fvdw);
 912
 913             fscal            = _mm_and_pd(fscal,cutoff_mask);
 914
 915             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = _mm_mul_pd(fscal,dx00);
 919             ty               = _mm_mul_pd(fscal,dy00);
 920             tz               = _mm_mul_pd(fscal,dz00);
 921
 922             /* Update vectorial force */
 923             fix0             = _mm_add_pd(fix0,tx);
 924             fiy0             = _mm_add_pd(fiy0,ty);
 925             fiz0             = _mm_add_pd(fiz0,tz);
 926
 927             fjx0             = _mm_add_pd(fjx0,tx);
 928             fjy0             = _mm_add_pd(fjy0,ty);
 929             fjz0             = _mm_add_pd(fjz0,tz);
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (gmx_mm_any_lt(rsq01,rcutoff2))
 938             {
 939
 940             r01              = _mm_mul_pd(rsq01,rinv01);
 941
 942             /* EWALD ELECTROSTATICS */
 943
 944             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 945             ewrt             = _mm_mul_pd(r01,ewtabscale);
 946             ewitab           = _mm_cvttpd_epi32(ewrt);
 947             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 948             ewitab           = _mm_slli_epi32(ewitab,2);
 949             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 950             ewtabD           = _mm_setzero_pd();
 951             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 952             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 953             ewtabFn          = _mm_setzero_pd();
 954             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 955             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 956             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 957             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 958             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 959
 960             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 961
 962             /* Update potential sum for this i atom from the interaction with this j atom. */
 963             velec            = _mm_and_pd(velec,cutoff_mask);
 964             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 965             velecsum         = _mm_add_pd(velecsum,velec);
 966
 967             fscal            = felec;
 968
 969             fscal            = _mm_and_pd(fscal,cutoff_mask);
 970
 971             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 972
 973             /* Calculate temporary vectorial force */
 974             tx               = _mm_mul_pd(fscal,dx01);
 975             ty               = _mm_mul_pd(fscal,dy01);
 976             tz               = _mm_mul_pd(fscal,dz01);
 977
 978             /* Update vectorial force */
 979             fix0             = _mm_add_pd(fix0,tx);
 980             fiy0             = _mm_add_pd(fiy0,ty);
 981             fiz0             = _mm_add_pd(fiz0,tz);
 982
 983             fjx1             = _mm_add_pd(fjx1,tx);
 984             fjy1             = _mm_add_pd(fjy1,ty);
 985             fjz1             = _mm_add_pd(fjz1,tz);
 986
 987             }
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             if (gmx_mm_any_lt(rsq02,rcutoff2))
 994             {
 995
 996             r02              = _mm_mul_pd(rsq02,rinv02);
 997
 998             /* EWALD ELECTROSTATICS */
 999
1000             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1001             ewrt             = _mm_mul_pd(r02,ewtabscale);
1002             ewitab           = _mm_cvttpd_epi32(ewrt);
1003             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1004             ewitab           = _mm_slli_epi32(ewitab,2);
1005             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1006             ewtabD           = _mm_setzero_pd();
1007             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1008             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1009             ewtabFn          = _mm_setzero_pd();
1010             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1011             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1012             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1013             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
1014             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1015
1016             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1017
1018             /* Update potential sum for this i atom from the interaction with this j atom. */
1019             velec            = _mm_and_pd(velec,cutoff_mask);
1020             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1021             velecsum         = _mm_add_pd(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _mm_and_pd(fscal,cutoff_mask);
1026
1027             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = _mm_mul_pd(fscal,dx02);
1031             ty               = _mm_mul_pd(fscal,dy02);
1032             tz               = _mm_mul_pd(fscal,dz02);
1033
1034             /* Update vectorial force */
1035             fix0             = _mm_add_pd(fix0,tx);
1036             fiy0             = _mm_add_pd(fiy0,ty);
1037             fiz0             = _mm_add_pd(fiz0,tz);
1038
1039             fjx2             = _mm_add_pd(fjx2,tx);
1040             fjy2             = _mm_add_pd(fjy2,ty);
1041             fjz2             = _mm_add_pd(fjz2,tz);
1042
1043             }
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (gmx_mm_any_lt(rsq10,rcutoff2))
1050             {
1051
1052             r10              = _mm_mul_pd(rsq10,rinv10);
1053
1054             /* EWALD ELECTROSTATICS */
1055
1056             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057             ewrt             = _mm_mul_pd(r10,ewtabscale);
1058             ewitab           = _mm_cvttpd_epi32(ewrt);
1059             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1060             ewitab           = _mm_slli_epi32(ewitab,2);
1061             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1062             ewtabD           = _mm_setzero_pd();
1063             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1064             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1065             ewtabFn          = _mm_setzero_pd();
1066             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1067             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1068             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1069             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
1070             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1071
1072             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1073
1074             /* Update potential sum for this i atom from the interaction with this j atom. */
1075             velec            = _mm_and_pd(velec,cutoff_mask);
1076             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1077             velecsum         = _mm_add_pd(velecsum,velec);
1078
1079             fscal            = felec;
1080
1081             fscal            = _mm_and_pd(fscal,cutoff_mask);
1082
1083             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = _mm_mul_pd(fscal,dx10);
1087             ty               = _mm_mul_pd(fscal,dy10);
1088             tz               = _mm_mul_pd(fscal,dz10);
1089
1090             /* Update vectorial force */
1091             fix1             = _mm_add_pd(fix1,tx);
1092             fiy1             = _mm_add_pd(fiy1,ty);
1093             fiz1             = _mm_add_pd(fiz1,tz);
1094
1095             fjx0             = _mm_add_pd(fjx0,tx);
1096             fjy0             = _mm_add_pd(fjy0,ty);
1097             fjz0             = _mm_add_pd(fjz0,tz);
1098
1099             }
1100
1101             /**************************
1102              * CALCULATE INTERACTIONS *
1103              **************************/
1104
1105             if (gmx_mm_any_lt(rsq11,rcutoff2))
1106             {
1107
1108             r11              = _mm_mul_pd(rsq11,rinv11);
1109
1110             /* EWALD ELECTROSTATICS */
1111
1112             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1113             ewrt             = _mm_mul_pd(r11,ewtabscale);
1114             ewitab           = _mm_cvttpd_epi32(ewrt);
1115             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1116             ewitab           = _mm_slli_epi32(ewitab,2);
1117             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1118             ewtabD           = _mm_setzero_pd();
1119             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1120             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1121             ewtabFn          = _mm_setzero_pd();
1122             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1123             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1124             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1125             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1126             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1127
1128             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1129
1130             /* Update potential sum for this i atom from the interaction with this j atom. */
1131             velec            = _mm_and_pd(velec,cutoff_mask);
1132             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1133             velecsum         = _mm_add_pd(velecsum,velec);
1134
1135             fscal            = felec;
1136
1137             fscal            = _mm_and_pd(fscal,cutoff_mask);
1138
1139             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = _mm_mul_pd(fscal,dx11);
1143             ty               = _mm_mul_pd(fscal,dy11);
1144             tz               = _mm_mul_pd(fscal,dz11);
1145
1146             /* Update vectorial force */
1147             fix1             = _mm_add_pd(fix1,tx);
1148             fiy1             = _mm_add_pd(fiy1,ty);
1149             fiz1             = _mm_add_pd(fiz1,tz);
1150
1151             fjx1             = _mm_add_pd(fjx1,tx);
1152             fjy1             = _mm_add_pd(fjy1,ty);
1153             fjz1             = _mm_add_pd(fjz1,tz);
1154
1155             }
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             if (gmx_mm_any_lt(rsq12,rcutoff2))
1162             {
1163
1164             r12              = _mm_mul_pd(rsq12,rinv12);
1165
1166             /* EWALD ELECTROSTATICS */
1167
1168             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1169             ewrt             = _mm_mul_pd(r12,ewtabscale);
1170             ewitab           = _mm_cvttpd_epi32(ewrt);
1171             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1172             ewitab           = _mm_slli_epi32(ewitab,2);
1173             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1174             ewtabD           = _mm_setzero_pd();
1175             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1176             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1177             ewtabFn          = _mm_setzero_pd();
1178             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1179             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1180             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1181             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1182             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1183
1184             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1185
1186             /* Update potential sum for this i atom from the interaction with this j atom. */
1187             velec            = _mm_and_pd(velec,cutoff_mask);
1188             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1189             velecsum         = _mm_add_pd(velecsum,velec);
1190
1191             fscal            = felec;
1192
1193             fscal            = _mm_and_pd(fscal,cutoff_mask);
1194
1195             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1196
1197             /* Calculate temporary vectorial force */
1198             tx               = _mm_mul_pd(fscal,dx12);
1199             ty               = _mm_mul_pd(fscal,dy12);
1200             tz               = _mm_mul_pd(fscal,dz12);
1201
1202             /* Update vectorial force */
1203             fix1             = _mm_add_pd(fix1,tx);
1204             fiy1             = _mm_add_pd(fiy1,ty);
1205             fiz1             = _mm_add_pd(fiz1,tz);
1206
1207             fjx2             = _mm_add_pd(fjx2,tx);
1208             fjy2             = _mm_add_pd(fjy2,ty);
1209             fjz2             = _mm_add_pd(fjz2,tz);
1210
1211             }
1212
1213             /**************************
1214              * CALCULATE INTERACTIONS *
1215              **************************/
1216
1217             if (gmx_mm_any_lt(rsq20,rcutoff2))
1218             {
1219
1220             r20              = _mm_mul_pd(rsq20,rinv20);
1221
1222             /* EWALD ELECTROSTATICS */
1223
1224             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1225             ewrt             = _mm_mul_pd(r20,ewtabscale);
1226             ewitab           = _mm_cvttpd_epi32(ewrt);
1227             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1228             ewitab           = _mm_slli_epi32(ewitab,2);
1229             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1230             ewtabD           = _mm_setzero_pd();
1231             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1232             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1233             ewtabFn          = _mm_setzero_pd();
1234             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1235             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1236             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1237             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
1238             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1239
1240             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1241
1242             /* Update potential sum for this i atom from the interaction with this j atom. */
1243             velec            = _mm_and_pd(velec,cutoff_mask);
1244             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1245             velecsum         = _mm_add_pd(velecsum,velec);
1246
1247             fscal            = felec;
1248
1249             fscal            = _mm_and_pd(fscal,cutoff_mask);
1250
1251             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1252
1253             /* Calculate temporary vectorial force */
1254             tx               = _mm_mul_pd(fscal,dx20);
1255             ty               = _mm_mul_pd(fscal,dy20);
1256             tz               = _mm_mul_pd(fscal,dz20);
1257
1258             /* Update vectorial force */
1259             fix2             = _mm_add_pd(fix2,tx);
1260             fiy2             = _mm_add_pd(fiy2,ty);
1261             fiz2             = _mm_add_pd(fiz2,tz);
1262
1263             fjx0             = _mm_add_pd(fjx0,tx);
1264             fjy0             = _mm_add_pd(fjy0,ty);
1265             fjz0             = _mm_add_pd(fjz0,tz);
1266
1267             }
1268
1269             /**************************
1270              * CALCULATE INTERACTIONS *
1271              **************************/
1272
1273             if (gmx_mm_any_lt(rsq21,rcutoff2))
1274             {
1275
1276             r21              = _mm_mul_pd(rsq21,rinv21);
1277
1278             /* EWALD ELECTROSTATICS */
1279
1280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1281             ewrt             = _mm_mul_pd(r21,ewtabscale);
1282             ewitab           = _mm_cvttpd_epi32(ewrt);
1283             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1284             ewitab           = _mm_slli_epi32(ewitab,2);
1285             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1286             ewtabD           = _mm_setzero_pd();
1287             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1288             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1289             ewtabFn          = _mm_setzero_pd();
1290             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1291             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1292             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1293             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1294             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1295
1296             cutoff_mask      = _mm_cmplt_pd(rsq21,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,dx21);
1311             ty               = _mm_mul_pd(fscal,dy21);
1312             tz               = _mm_mul_pd(fscal,dz21);
1313
1314             /* Update vectorial force */
1315             fix2             = _mm_add_pd(fix2,tx);
1316             fiy2             = _mm_add_pd(fiy2,ty);
1317             fiz2             = _mm_add_pd(fiz2,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(rsq22,rcutoff2))
1330             {
1331
1332             r22              = _mm_mul_pd(rsq22,rinv22);
1333
1334             /* EWALD ELECTROSTATICS */
1335
1336             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1337             ewrt             = _mm_mul_pd(r22,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(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1350             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1351
1352             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1353
1354             /* Update potential sum for this i atom from the interaction with this j atom. */
1355             velec            = _mm_and_pd(velec,cutoff_mask);
1356             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1357             velecsum         = _mm_add_pd(velecsum,velec);
1358
1359             fscal            = felec;
1360
1361             fscal            = _mm_and_pd(fscal,cutoff_mask);
1362
1363             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1364
1365             /* Calculate temporary vectorial force */
1366             tx               = _mm_mul_pd(fscal,dx22);
1367             ty               = _mm_mul_pd(fscal,dy22);
1368             tz               = _mm_mul_pd(fscal,dz22);
1369
1370             /* Update vectorial force */
1371             fix2             = _mm_add_pd(fix2,tx);
1372             fiy2             = _mm_add_pd(fiy2,ty);
1373             fiz2             = _mm_add_pd(fiz2,tz);
1374
1375             fjx2             = _mm_add_pd(fjx2,tx);
1376             fjy2             = _mm_add_pd(fjy2,ty);
1377             fjz2             = _mm_add_pd(fjz2,tz);
1378
1379             }
1380
1381             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1382
1383             /* Inner loop uses 432 flops */
1384         }
1385
1386         /* End of innermost loop */
1387
1388         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1389                                               f+i_coord_offset,fshift+i_shift_offset);
1390
1391         ggid                        = gid[iidx];
1392         /* Update potential energies */
1393         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1394         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1395
1396         /* Increment number of inner iterations */
1397         inneriter                  += j_index_end - j_index_start;
1398
1399         /* Outer loop uses 20 flops */
1400     }
1401
1402     /* Increment number of outer iterations */
1403     outeriter        += nri;
1404
1405     /* Update outer/inner flops */
1406
1407     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*432);
1408 }
1409 /*
1410  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_double
1411  * Electrostatics interaction: Ewald
1412  * VdW interaction:            LennardJones
1413  * Geometry:                   Water3-Water3
1414  * Calculate force/pot:        Force
1415  */
1416 void
1417 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_double
1418                     (t_nblist                    * gmx_restrict       nlist,
1419                      rvec                        * gmx_restrict          xx,
1420                      rvec                        * gmx_restrict          ff,
1421                      struct t_forcerec           * gmx_restrict          fr,
1422                      t_mdatoms                   * gmx_restrict     mdatoms,
1423                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1424                      t_nrnb                      * gmx_restrict        nrnb)
1425 {
1426     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1427      * just 0 for non-waters.
1428      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1429      * jnr indices corresponding to data put in the four positions in the SIMD register.
1430      */
1431     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1432     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1433     int              jnrA,jnrB;
1434     int              j_coord_offsetA,j_coord_offsetB;
1435     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1436     real             rcutoff_scalar;
1437     real             *shiftvec,*fshift,*x,*f;
1438     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1439     int              vdwioffset0;
1440     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1441     int              vdwioffset1;
1442     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1443     int              vdwioffset2;
1444     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1445     int              vdwjidx0A,vdwjidx0B;
1446     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1447     int              vdwjidx1A,vdwjidx1B;
1448     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1449     int              vdwjidx2A,vdwjidx2B;
1450     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1451     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1452     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1453     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1454     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1455     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1456     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1457     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1458     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1459     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1460     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1461     real             *charge;
1462     int              nvdwtype;
1463     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1464     int              *vdwtype;
1465     real             *vdwparam;
1466     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1467     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1468     __m128i          ewitab;
1469     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1470     real             *ewtab;
1471     __m128d          dummy_mask,cutoff_mask;
1472     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1473     __m128d          one     = _mm_set1_pd(1.0);
1474     __m128d          two     = _mm_set1_pd(2.0);
1475     x                = xx[0];
1476     f                = ff[0];
1477
1478     nri              = nlist->nri;
1479     iinr             = nlist->iinr;
1480     jindex           = nlist->jindex;
1481     jjnr             = nlist->jjnr;
1482     shiftidx         = nlist->shift;
1483     gid              = nlist->gid;
1484     shiftvec         = fr->shift_vec[0];
1485     fshift           = fr->fshift[0];
1486     facel            = _mm_set1_pd(fr->ic->epsfac);
1487     charge           = mdatoms->chargeA;
1488     nvdwtype         = fr->ntype;
1489     vdwparam         = fr->nbfp;
1490     vdwtype          = mdatoms->typeA;
1491
1492     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1493     ewtab            = fr->ic->tabq_coul_F;
1494     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1495     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1496
1497     /* Setup water-specific parameters */
1498     inr              = nlist->iinr[0];
1499     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1500     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1501     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1502     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1503
1504     jq0              = _mm_set1_pd(charge[inr+0]);
1505     jq1              = _mm_set1_pd(charge[inr+1]);
1506     jq2              = _mm_set1_pd(charge[inr+2]);
1507     vdwjidx0A        = 2*vdwtype[inr+0];
1508     qq00             = _mm_mul_pd(iq0,jq0);
1509     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1510     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1511     qq01             = _mm_mul_pd(iq0,jq1);
1512     qq02             = _mm_mul_pd(iq0,jq2);
1513     qq10             = _mm_mul_pd(iq1,jq0);
1514     qq11             = _mm_mul_pd(iq1,jq1);
1515     qq12             = _mm_mul_pd(iq1,jq2);
1516     qq20             = _mm_mul_pd(iq2,jq0);
1517     qq21             = _mm_mul_pd(iq2,jq1);
1518     qq22             = _mm_mul_pd(iq2,jq2);
1519
1520     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1521     rcutoff_scalar   = fr->ic->rcoulomb;
1522     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1523     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1524
1525     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1526     rvdw             = _mm_set1_pd(fr->ic->rvdw);
1527
1528     /* Avoid stupid compiler warnings */
1529     jnrA = jnrB = 0;
1530     j_coord_offsetA = 0;
1531     j_coord_offsetB = 0;
1532
1533     outeriter        = 0;
1534     inneriter        = 0;
1535
1536     /* Start outer loop over neighborlists */
1537     for(iidx=0; iidx<nri; iidx++)
1538     {
1539         /* Load shift vector for this list */
1540         i_shift_offset   = DIM*shiftidx[iidx];
1541
1542         /* Load limits for loop over neighbors */
1543         j_index_start    = jindex[iidx];
1544         j_index_end      = jindex[iidx+1];
1545
1546         /* Get outer coordinate index */
1547         inr              = iinr[iidx];
1548         i_coord_offset   = DIM*inr;
1549
1550         /* Load i particle coords and add shift vector */
1551         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1552                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1553
1554         fix0             = _mm_setzero_pd();
1555         fiy0             = _mm_setzero_pd();
1556         fiz0             = _mm_setzero_pd();
1557         fix1             = _mm_setzero_pd();
1558         fiy1             = _mm_setzero_pd();
1559         fiz1             = _mm_setzero_pd();
1560         fix2             = _mm_setzero_pd();
1561         fiy2             = _mm_setzero_pd();
1562         fiz2             = _mm_setzero_pd();
1563
1564         /* Start inner kernel loop */
1565         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1566         {
1567
1568             /* Get j neighbor index, and coordinate index */
1569             jnrA             = jjnr[jidx];
1570             jnrB             = jjnr[jidx+1];
1571             j_coord_offsetA  = DIM*jnrA;
1572             j_coord_offsetB  = DIM*jnrB;
1573
1574             /* load j atom coordinates */
1575             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1576                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1577
1578             /* Calculate displacement vector */
1579             dx00             = _mm_sub_pd(ix0,jx0);
1580             dy00             = _mm_sub_pd(iy0,jy0);
1581             dz00             = _mm_sub_pd(iz0,jz0);
1582             dx01             = _mm_sub_pd(ix0,jx1);
1583             dy01             = _mm_sub_pd(iy0,jy1);
1584             dz01             = _mm_sub_pd(iz0,jz1);
1585             dx02             = _mm_sub_pd(ix0,jx2);
1586             dy02             = _mm_sub_pd(iy0,jy2);
1587             dz02             = _mm_sub_pd(iz0,jz2);
1588             dx10             = _mm_sub_pd(ix1,jx0);
1589             dy10             = _mm_sub_pd(iy1,jy0);
1590             dz10             = _mm_sub_pd(iz1,jz0);
1591             dx11             = _mm_sub_pd(ix1,jx1);
1592             dy11             = _mm_sub_pd(iy1,jy1);
1593             dz11             = _mm_sub_pd(iz1,jz1);
1594             dx12             = _mm_sub_pd(ix1,jx2);
1595             dy12             = _mm_sub_pd(iy1,jy2);
1596             dz12             = _mm_sub_pd(iz1,jz2);
1597             dx20             = _mm_sub_pd(ix2,jx0);
1598             dy20             = _mm_sub_pd(iy2,jy0);
1599             dz20             = _mm_sub_pd(iz2,jz0);
1600             dx21             = _mm_sub_pd(ix2,jx1);
1601             dy21             = _mm_sub_pd(iy2,jy1);
1602             dz21             = _mm_sub_pd(iz2,jz1);
1603             dx22             = _mm_sub_pd(ix2,jx2);
1604             dy22             = _mm_sub_pd(iy2,jy2);
1605             dz22             = _mm_sub_pd(iz2,jz2);
1606
1607             /* Calculate squared distance and things based on it */
1608             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1609             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1610             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1611             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1612             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1613             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1614             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1615             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1616             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1617
1618             rinv00           = sse41_invsqrt_d(rsq00);
1619             rinv01           = sse41_invsqrt_d(rsq01);
1620             rinv02           = sse41_invsqrt_d(rsq02);
1621             rinv10           = sse41_invsqrt_d(rsq10);
1622             rinv11           = sse41_invsqrt_d(rsq11);
1623             rinv12           = sse41_invsqrt_d(rsq12);
1624             rinv20           = sse41_invsqrt_d(rsq20);
1625             rinv21           = sse41_invsqrt_d(rsq21);
1626             rinv22           = sse41_invsqrt_d(rsq22);
1627
1628             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1629             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1630             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1631             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1632             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1633             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1634             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1635             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1636             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1637
1638             fjx0             = _mm_setzero_pd();
1639             fjy0             = _mm_setzero_pd();
1640             fjz0             = _mm_setzero_pd();
1641             fjx1             = _mm_setzero_pd();
1642             fjy1             = _mm_setzero_pd();
1643             fjz1             = _mm_setzero_pd();
1644             fjx2             = _mm_setzero_pd();
1645             fjy2             = _mm_setzero_pd();
1646             fjz2             = _mm_setzero_pd();
1647
1648             /**************************
1649              * CALCULATE INTERACTIONS *
1650              **************************/
1651
1652             if (gmx_mm_any_lt(rsq00,rcutoff2))
1653             {
1654
1655             r00              = _mm_mul_pd(rsq00,rinv00);
1656
1657             /* EWALD ELECTROSTATICS */
1658
1659             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1660             ewrt             = _mm_mul_pd(r00,ewtabscale);
1661             ewitab           = _mm_cvttpd_epi32(ewrt);
1662             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1663             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1664                                          &ewtabF,&ewtabFn);
1665             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1666             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1667
1668             /* LENNARD-JONES DISPERSION/REPULSION */
1669
1670             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1671             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1672
1673             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1674
1675             fscal            = _mm_add_pd(felec,fvdw);
1676
1677             fscal            = _mm_and_pd(fscal,cutoff_mask);
1678
1679             /* Calculate temporary vectorial force */
1680             tx               = _mm_mul_pd(fscal,dx00);
1681             ty               = _mm_mul_pd(fscal,dy00);
1682             tz               = _mm_mul_pd(fscal,dz00);
1683
1684             /* Update vectorial force */
1685             fix0             = _mm_add_pd(fix0,tx);
1686             fiy0             = _mm_add_pd(fiy0,ty);
1687             fiz0             = _mm_add_pd(fiz0,tz);
1688
1689             fjx0             = _mm_add_pd(fjx0,tx);
1690             fjy0             = _mm_add_pd(fjy0,ty);
1691             fjz0             = _mm_add_pd(fjz0,tz);
1692
1693             }
1694
1695             /**************************
1696              * CALCULATE INTERACTIONS *
1697              **************************/
1698
1699             if (gmx_mm_any_lt(rsq01,rcutoff2))
1700             {
1701
1702             r01              = _mm_mul_pd(rsq01,rinv01);
1703
1704             /* EWALD ELECTROSTATICS */
1705
1706             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1707             ewrt             = _mm_mul_pd(r01,ewtabscale);
1708             ewitab           = _mm_cvttpd_epi32(ewrt);
1709             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1710             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1711                                          &ewtabF,&ewtabFn);
1712             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1713             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1714
1715             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1716
1717             fscal            = felec;
1718
1719             fscal            = _mm_and_pd(fscal,cutoff_mask);
1720
1721             /* Calculate temporary vectorial force */
1722             tx               = _mm_mul_pd(fscal,dx01);
1723             ty               = _mm_mul_pd(fscal,dy01);
1724             tz               = _mm_mul_pd(fscal,dz01);
1725
1726             /* Update vectorial force */
1727             fix0             = _mm_add_pd(fix0,tx);
1728             fiy0             = _mm_add_pd(fiy0,ty);
1729             fiz0             = _mm_add_pd(fiz0,tz);
1730
1731             fjx1             = _mm_add_pd(fjx1,tx);
1732             fjy1             = _mm_add_pd(fjy1,ty);
1733             fjz1             = _mm_add_pd(fjz1,tz);
1734
1735             }
1736
1737             /**************************
1738              * CALCULATE INTERACTIONS *
1739              **************************/
1740
1741             if (gmx_mm_any_lt(rsq02,rcutoff2))
1742             {
1743
1744             r02              = _mm_mul_pd(rsq02,rinv02);
1745
1746             /* EWALD ELECTROSTATICS */
1747
1748             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1749             ewrt             = _mm_mul_pd(r02,ewtabscale);
1750             ewitab           = _mm_cvttpd_epi32(ewrt);
1751             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1752             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1753                                          &ewtabF,&ewtabFn);
1754             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1755             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1756
1757             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1758
1759             fscal            = felec;
1760
1761             fscal            = _mm_and_pd(fscal,cutoff_mask);
1762
1763             /* Calculate temporary vectorial force */
1764             tx               = _mm_mul_pd(fscal,dx02);
1765             ty               = _mm_mul_pd(fscal,dy02);
1766             tz               = _mm_mul_pd(fscal,dz02);
1767
1768             /* Update vectorial force */
1769             fix0             = _mm_add_pd(fix0,tx);
1770             fiy0             = _mm_add_pd(fiy0,ty);
1771             fiz0             = _mm_add_pd(fiz0,tz);
1772
1773             fjx2             = _mm_add_pd(fjx2,tx);
1774             fjy2             = _mm_add_pd(fjy2,ty);
1775             fjz2             = _mm_add_pd(fjz2,tz);
1776
1777             }
1778
1779             /**************************
1780              * CALCULATE INTERACTIONS *
1781              **************************/
1782
1783             if (gmx_mm_any_lt(rsq10,rcutoff2))
1784             {
1785
1786             r10              = _mm_mul_pd(rsq10,rinv10);
1787
1788             /* EWALD ELECTROSTATICS */
1789
1790             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1791             ewrt             = _mm_mul_pd(r10,ewtabscale);
1792             ewitab           = _mm_cvttpd_epi32(ewrt);
1793             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1794             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1795                                          &ewtabF,&ewtabFn);
1796             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1797             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1798
1799             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1800
1801             fscal            = felec;
1802
1803             fscal            = _mm_and_pd(fscal,cutoff_mask);
1804
1805             /* Calculate temporary vectorial force */
1806             tx               = _mm_mul_pd(fscal,dx10);
1807             ty               = _mm_mul_pd(fscal,dy10);
1808             tz               = _mm_mul_pd(fscal,dz10);
1809
1810             /* Update vectorial force */
1811             fix1             = _mm_add_pd(fix1,tx);
1812             fiy1             = _mm_add_pd(fiy1,ty);
1813             fiz1             = _mm_add_pd(fiz1,tz);
1814
1815             fjx0             = _mm_add_pd(fjx0,tx);
1816             fjy0             = _mm_add_pd(fjy0,ty);
1817             fjz0             = _mm_add_pd(fjz0,tz);
1818
1819             }
1820
1821             /**************************
1822              * CALCULATE INTERACTIONS *
1823              **************************/
1824
1825             if (gmx_mm_any_lt(rsq11,rcutoff2))
1826             {
1827
1828             r11              = _mm_mul_pd(rsq11,rinv11);
1829
1830             /* EWALD ELECTROSTATICS */
1831
1832             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1833             ewrt             = _mm_mul_pd(r11,ewtabscale);
1834             ewitab           = _mm_cvttpd_epi32(ewrt);
1835             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1836             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1837                                          &ewtabF,&ewtabFn);
1838             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1839             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1840
1841             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1842
1843             fscal            = felec;
1844
1845             fscal            = _mm_and_pd(fscal,cutoff_mask);
1846
1847             /* Calculate temporary vectorial force */
1848             tx               = _mm_mul_pd(fscal,dx11);
1849             ty               = _mm_mul_pd(fscal,dy11);
1850             tz               = _mm_mul_pd(fscal,dz11);
1851
1852             /* Update vectorial force */
1853             fix1             = _mm_add_pd(fix1,tx);
1854             fiy1             = _mm_add_pd(fiy1,ty);
1855             fiz1             = _mm_add_pd(fiz1,tz);
1856
1857             fjx1             = _mm_add_pd(fjx1,tx);
1858             fjy1             = _mm_add_pd(fjy1,ty);
1859             fjz1             = _mm_add_pd(fjz1,tz);
1860
1861             }
1862
1863             /**************************
1864              * CALCULATE INTERACTIONS *
1865              **************************/
1866
1867             if (gmx_mm_any_lt(rsq12,rcutoff2))
1868             {
1869
1870             r12              = _mm_mul_pd(rsq12,rinv12);
1871
1872             /* EWALD ELECTROSTATICS */
1873
1874             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1875             ewrt             = _mm_mul_pd(r12,ewtabscale);
1876             ewitab           = _mm_cvttpd_epi32(ewrt);
1877             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1878             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1879                                          &ewtabF,&ewtabFn);
1880             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1881             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1882
1883             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1884
1885             fscal            = felec;
1886
1887             fscal            = _mm_and_pd(fscal,cutoff_mask);
1888
1889             /* Calculate temporary vectorial force */
1890             tx               = _mm_mul_pd(fscal,dx12);
1891             ty               = _mm_mul_pd(fscal,dy12);
1892             tz               = _mm_mul_pd(fscal,dz12);
1893
1894             /* Update vectorial force */
1895             fix1             = _mm_add_pd(fix1,tx);
1896             fiy1             = _mm_add_pd(fiy1,ty);
1897             fiz1             = _mm_add_pd(fiz1,tz);
1898
1899             fjx2             = _mm_add_pd(fjx2,tx);
1900             fjy2             = _mm_add_pd(fjy2,ty);
1901             fjz2             = _mm_add_pd(fjz2,tz);
1902
1903             }
1904
1905             /**************************
1906              * CALCULATE INTERACTIONS *
1907              **************************/
1908
1909             if (gmx_mm_any_lt(rsq20,rcutoff2))
1910             {
1911
1912             r20              = _mm_mul_pd(rsq20,rinv20);
1913
1914             /* EWALD ELECTROSTATICS */
1915
1916             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1917             ewrt             = _mm_mul_pd(r20,ewtabscale);
1918             ewitab           = _mm_cvttpd_epi32(ewrt);
1919             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1920             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1921                                          &ewtabF,&ewtabFn);
1922             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1923             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1924
1925             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1926
1927             fscal            = felec;
1928
1929             fscal            = _mm_and_pd(fscal,cutoff_mask);
1930
1931             /* Calculate temporary vectorial force */
1932             tx               = _mm_mul_pd(fscal,dx20);
1933             ty               = _mm_mul_pd(fscal,dy20);
1934             tz               = _mm_mul_pd(fscal,dz20);
1935
1936             /* Update vectorial force */
1937             fix2             = _mm_add_pd(fix2,tx);
1938             fiy2             = _mm_add_pd(fiy2,ty);
1939             fiz2             = _mm_add_pd(fiz2,tz);
1940
1941             fjx0             = _mm_add_pd(fjx0,tx);
1942             fjy0             = _mm_add_pd(fjy0,ty);
1943             fjz0             = _mm_add_pd(fjz0,tz);
1944
1945             }
1946
1947             /**************************
1948              * CALCULATE INTERACTIONS *
1949              **************************/
1950
1951             if (gmx_mm_any_lt(rsq21,rcutoff2))
1952             {
1953
1954             r21              = _mm_mul_pd(rsq21,rinv21);
1955
1956             /* EWALD ELECTROSTATICS */
1957
1958             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1959             ewrt             = _mm_mul_pd(r21,ewtabscale);
1960             ewitab           = _mm_cvttpd_epi32(ewrt);
1961             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1962             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1963                                          &ewtabF,&ewtabFn);
1964             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1965             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1966
1967             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1968
1969             fscal            = felec;
1970
1971             fscal            = _mm_and_pd(fscal,cutoff_mask);
1972
1973             /* Calculate temporary vectorial force */
1974             tx               = _mm_mul_pd(fscal,dx21);
1975             ty               = _mm_mul_pd(fscal,dy21);
1976             tz               = _mm_mul_pd(fscal,dz21);
1977
1978             /* Update vectorial force */
1979             fix2             = _mm_add_pd(fix2,tx);
1980             fiy2             = _mm_add_pd(fiy2,ty);
1981             fiz2             = _mm_add_pd(fiz2,tz);
1982
1983             fjx1             = _mm_add_pd(fjx1,tx);
1984             fjy1             = _mm_add_pd(fjy1,ty);
1985             fjz1             = _mm_add_pd(fjz1,tz);
1986
1987             }
1988
1989             /**************************
1990              * CALCULATE INTERACTIONS *
1991              **************************/
1992
1993             if (gmx_mm_any_lt(rsq22,rcutoff2))
1994             {
1995
1996             r22              = _mm_mul_pd(rsq22,rinv22);
1997
1998             /* EWALD ELECTROSTATICS */
1999
2000             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2001             ewrt             = _mm_mul_pd(r22,ewtabscale);
2002             ewitab           = _mm_cvttpd_epi32(ewrt);
2003             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2004             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2005                                          &ewtabF,&ewtabFn);
2006             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2007             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2008
2009             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2010
2011             fscal            = felec;
2012
2013             fscal            = _mm_and_pd(fscal,cutoff_mask);
2014
2015             /* Calculate temporary vectorial force */
2016             tx               = _mm_mul_pd(fscal,dx22);
2017             ty               = _mm_mul_pd(fscal,dy22);
2018             tz               = _mm_mul_pd(fscal,dz22);
2019
2020             /* Update vectorial force */
2021             fix2             = _mm_add_pd(fix2,tx);
2022             fiy2             = _mm_add_pd(fiy2,ty);
2023             fiz2             = _mm_add_pd(fiz2,tz);
2024
2025             fjx2             = _mm_add_pd(fjx2,tx);
2026             fjy2             = _mm_add_pd(fjy2,ty);
2027             fjz2             = _mm_add_pd(fjz2,tz);
2028
2029             }
2030
2031             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2032
2033             /* Inner loop uses 358 flops */
2034         }
2035
2036         if(jidx<j_index_end)
2037         {
2038
2039             jnrA             = jjnr[jidx];
2040             j_coord_offsetA  = DIM*jnrA;
2041
2042             /* load j atom coordinates */
2043             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2044                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2045
2046             /* Calculate displacement vector */
2047             dx00             = _mm_sub_pd(ix0,jx0);
2048             dy00             = _mm_sub_pd(iy0,jy0);
2049             dz00             = _mm_sub_pd(iz0,jz0);
2050             dx01             = _mm_sub_pd(ix0,jx1);
2051             dy01             = _mm_sub_pd(iy0,jy1);
2052             dz01             = _mm_sub_pd(iz0,jz1);
2053             dx02             = _mm_sub_pd(ix0,jx2);
2054             dy02             = _mm_sub_pd(iy0,jy2);
2055             dz02             = _mm_sub_pd(iz0,jz2);
2056             dx10             = _mm_sub_pd(ix1,jx0);
2057             dy10             = _mm_sub_pd(iy1,jy0);
2058             dz10             = _mm_sub_pd(iz1,jz0);
2059             dx11             = _mm_sub_pd(ix1,jx1);
2060             dy11             = _mm_sub_pd(iy1,jy1);
2061             dz11             = _mm_sub_pd(iz1,jz1);
2062             dx12             = _mm_sub_pd(ix1,jx2);
2063             dy12             = _mm_sub_pd(iy1,jy2);
2064             dz12             = _mm_sub_pd(iz1,jz2);
2065             dx20             = _mm_sub_pd(ix2,jx0);
2066             dy20             = _mm_sub_pd(iy2,jy0);
2067             dz20             = _mm_sub_pd(iz2,jz0);
2068             dx21             = _mm_sub_pd(ix2,jx1);
2069             dy21             = _mm_sub_pd(iy2,jy1);
2070             dz21             = _mm_sub_pd(iz2,jz1);
2071             dx22             = _mm_sub_pd(ix2,jx2);
2072             dy22             = _mm_sub_pd(iy2,jy2);
2073             dz22             = _mm_sub_pd(iz2,jz2);
2074
2075             /* Calculate squared distance and things based on it */
2076             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2077             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2078             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2079             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2080             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2081             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2082             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2083             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2084             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2085
2086             rinv00           = sse41_invsqrt_d(rsq00);
2087             rinv01           = sse41_invsqrt_d(rsq01);
2088             rinv02           = sse41_invsqrt_d(rsq02);
2089             rinv10           = sse41_invsqrt_d(rsq10);
2090             rinv11           = sse41_invsqrt_d(rsq11);
2091             rinv12           = sse41_invsqrt_d(rsq12);
2092             rinv20           = sse41_invsqrt_d(rsq20);
2093             rinv21           = sse41_invsqrt_d(rsq21);
2094             rinv22           = sse41_invsqrt_d(rsq22);
2095
2096             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2097             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
2098             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
2099             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
2100             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2101             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2102             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
2103             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2104             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2105
2106             fjx0             = _mm_setzero_pd();
2107             fjy0             = _mm_setzero_pd();
2108             fjz0             = _mm_setzero_pd();
2109             fjx1             = _mm_setzero_pd();
2110             fjy1             = _mm_setzero_pd();
2111             fjz1             = _mm_setzero_pd();
2112             fjx2             = _mm_setzero_pd();
2113             fjy2             = _mm_setzero_pd();
2114             fjz2             = _mm_setzero_pd();
2115
2116             /**************************
2117              * CALCULATE INTERACTIONS *
2118              **************************/
2119
2120             if (gmx_mm_any_lt(rsq00,rcutoff2))
2121             {
2122
2123             r00              = _mm_mul_pd(rsq00,rinv00);
2124
2125             /* EWALD ELECTROSTATICS */
2126
2127             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2128             ewrt             = _mm_mul_pd(r00,ewtabscale);
2129             ewitab           = _mm_cvttpd_epi32(ewrt);
2130             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2131             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2132             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2133             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2134
2135             /* LENNARD-JONES DISPERSION/REPULSION */
2136
2137             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2138             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2139
2140             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2141
2142             fscal            = _mm_add_pd(felec,fvdw);
2143
2144             fscal            = _mm_and_pd(fscal,cutoff_mask);
2145
2146             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2147
2148             /* Calculate temporary vectorial force */
2149             tx               = _mm_mul_pd(fscal,dx00);
2150             ty               = _mm_mul_pd(fscal,dy00);
2151             tz               = _mm_mul_pd(fscal,dz00);
2152
2153             /* Update vectorial force */
2154             fix0             = _mm_add_pd(fix0,tx);
2155             fiy0             = _mm_add_pd(fiy0,ty);
2156             fiz0             = _mm_add_pd(fiz0,tz);
2157
2158             fjx0             = _mm_add_pd(fjx0,tx);
2159             fjy0             = _mm_add_pd(fjy0,ty);
2160             fjz0             = _mm_add_pd(fjz0,tz);
2161
2162             }
2163
2164             /**************************
2165              * CALCULATE INTERACTIONS *
2166              **************************/
2167
2168             if (gmx_mm_any_lt(rsq01,rcutoff2))
2169             {
2170
2171             r01              = _mm_mul_pd(rsq01,rinv01);
2172
2173             /* EWALD ELECTROSTATICS */
2174
2175             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2176             ewrt             = _mm_mul_pd(r01,ewtabscale);
2177             ewitab           = _mm_cvttpd_epi32(ewrt);
2178             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2179             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2180             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2181             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2182
2183             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
2184
2185             fscal            = felec;
2186
2187             fscal            = _mm_and_pd(fscal,cutoff_mask);
2188
2189             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2190
2191             /* Calculate temporary vectorial force */
2192             tx               = _mm_mul_pd(fscal,dx01);
2193             ty               = _mm_mul_pd(fscal,dy01);
2194             tz               = _mm_mul_pd(fscal,dz01);
2195
2196             /* Update vectorial force */
2197             fix0             = _mm_add_pd(fix0,tx);
2198             fiy0             = _mm_add_pd(fiy0,ty);
2199             fiz0             = _mm_add_pd(fiz0,tz);
2200
2201             fjx1             = _mm_add_pd(fjx1,tx);
2202             fjy1             = _mm_add_pd(fjy1,ty);
2203             fjz1             = _mm_add_pd(fjz1,tz);
2204
2205             }
2206
2207             /**************************
2208              * CALCULATE INTERACTIONS *
2209              **************************/
2210
2211             if (gmx_mm_any_lt(rsq02,rcutoff2))
2212             {
2213
2214             r02              = _mm_mul_pd(rsq02,rinv02);
2215
2216             /* EWALD ELECTROSTATICS */
2217
2218             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2219             ewrt             = _mm_mul_pd(r02,ewtabscale);
2220             ewitab           = _mm_cvttpd_epi32(ewrt);
2221             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2222             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2223             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2224             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2225
2226             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2227
2228             fscal            = felec;
2229
2230             fscal            = _mm_and_pd(fscal,cutoff_mask);
2231
2232             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2233
2234             /* Calculate temporary vectorial force */
2235             tx               = _mm_mul_pd(fscal,dx02);
2236             ty               = _mm_mul_pd(fscal,dy02);
2237             tz               = _mm_mul_pd(fscal,dz02);
2238
2239             /* Update vectorial force */
2240             fix0             = _mm_add_pd(fix0,tx);
2241             fiy0             = _mm_add_pd(fiy0,ty);
2242             fiz0             = _mm_add_pd(fiz0,tz);
2243
2244             fjx2             = _mm_add_pd(fjx2,tx);
2245             fjy2             = _mm_add_pd(fjy2,ty);
2246             fjz2             = _mm_add_pd(fjz2,tz);
2247
2248             }
2249
2250             /**************************
2251              * CALCULATE INTERACTIONS *
2252              **************************/
2253
2254             if (gmx_mm_any_lt(rsq10,rcutoff2))
2255             {
2256
2257             r10              = _mm_mul_pd(rsq10,rinv10);
2258
2259             /* EWALD ELECTROSTATICS */
2260
2261             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2262             ewrt             = _mm_mul_pd(r10,ewtabscale);
2263             ewitab           = _mm_cvttpd_epi32(ewrt);
2264             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2265             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2266             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2267             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2268
2269             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2270
2271             fscal            = felec;
2272
2273             fscal            = _mm_and_pd(fscal,cutoff_mask);
2274
2275             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2276
2277             /* Calculate temporary vectorial force */
2278             tx               = _mm_mul_pd(fscal,dx10);
2279             ty               = _mm_mul_pd(fscal,dy10);
2280             tz               = _mm_mul_pd(fscal,dz10);
2281
2282             /* Update vectorial force */
2283             fix1             = _mm_add_pd(fix1,tx);
2284             fiy1             = _mm_add_pd(fiy1,ty);
2285             fiz1             = _mm_add_pd(fiz1,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(rsq11,rcutoff2))
2298             {
2299
2300             r11              = _mm_mul_pd(rsq11,rinv11);
2301
2302             /* EWALD ELECTROSTATICS */
2303
2304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2305             ewrt             = _mm_mul_pd(r11,ewtabscale);
2306             ewitab           = _mm_cvttpd_epi32(ewrt);
2307             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2308             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2309             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2310             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2311
2312             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2313
2314             fscal            = felec;
2315
2316             fscal            = _mm_and_pd(fscal,cutoff_mask);
2317
2318             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2319
2320             /* Calculate temporary vectorial force */
2321             tx               = _mm_mul_pd(fscal,dx11);
2322             ty               = _mm_mul_pd(fscal,dy11);
2323             tz               = _mm_mul_pd(fscal,dz11);
2324
2325             /* Update vectorial force */
2326             fix1             = _mm_add_pd(fix1,tx);
2327             fiy1             = _mm_add_pd(fiy1,ty);
2328             fiz1             = _mm_add_pd(fiz1,tz);
2329
2330             fjx1             = _mm_add_pd(fjx1,tx);
2331             fjy1             = _mm_add_pd(fjy1,ty);
2332             fjz1             = _mm_add_pd(fjz1,tz);
2333
2334             }
2335
2336             /**************************
2337              * CALCULATE INTERACTIONS *
2338              **************************/
2339
2340             if (gmx_mm_any_lt(rsq12,rcutoff2))
2341             {
2342
2343             r12              = _mm_mul_pd(rsq12,rinv12);
2344
2345             /* EWALD ELECTROSTATICS */
2346
2347             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2348             ewrt             = _mm_mul_pd(r12,ewtabscale);
2349             ewitab           = _mm_cvttpd_epi32(ewrt);
2350             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2351             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2352             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2353             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2354
2355             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2356
2357             fscal            = felec;
2358
2359             fscal            = _mm_and_pd(fscal,cutoff_mask);
2360
2361             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2362
2363             /* Calculate temporary vectorial force */
2364             tx               = _mm_mul_pd(fscal,dx12);
2365             ty               = _mm_mul_pd(fscal,dy12);
2366             tz               = _mm_mul_pd(fscal,dz12);
2367
2368             /* Update vectorial force */
2369             fix1             = _mm_add_pd(fix1,tx);
2370             fiy1             = _mm_add_pd(fiy1,ty);
2371             fiz1             = _mm_add_pd(fiz1,tz);
2372
2373             fjx2             = _mm_add_pd(fjx2,tx);
2374             fjy2             = _mm_add_pd(fjy2,ty);
2375             fjz2             = _mm_add_pd(fjz2,tz);
2376
2377             }
2378
2379             /**************************
2380              * CALCULATE INTERACTIONS *
2381              **************************/
2382
2383             if (gmx_mm_any_lt(rsq20,rcutoff2))
2384             {
2385
2386             r20              = _mm_mul_pd(rsq20,rinv20);
2387
2388             /* EWALD ELECTROSTATICS */
2389
2390             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2391             ewrt             = _mm_mul_pd(r20,ewtabscale);
2392             ewitab           = _mm_cvttpd_epi32(ewrt);
2393             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2394             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2395             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2396             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2397
2398             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2399
2400             fscal            = felec;
2401
2402             fscal            = _mm_and_pd(fscal,cutoff_mask);
2403
2404             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2405
2406             /* Calculate temporary vectorial force */
2407             tx               = _mm_mul_pd(fscal,dx20);
2408             ty               = _mm_mul_pd(fscal,dy20);
2409             tz               = _mm_mul_pd(fscal,dz20);
2410
2411             /* Update vectorial force */
2412             fix2             = _mm_add_pd(fix2,tx);
2413             fiy2             = _mm_add_pd(fiy2,ty);
2414             fiz2             = _mm_add_pd(fiz2,tz);
2415
2416             fjx0             = _mm_add_pd(fjx0,tx);
2417             fjy0             = _mm_add_pd(fjy0,ty);
2418             fjz0             = _mm_add_pd(fjz0,tz);
2419
2420             }
2421
2422             /**************************
2423              * CALCULATE INTERACTIONS *
2424              **************************/
2425
2426             if (gmx_mm_any_lt(rsq21,rcutoff2))
2427             {
2428
2429             r21              = _mm_mul_pd(rsq21,rinv21);
2430
2431             /* EWALD ELECTROSTATICS */
2432
2433             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2434             ewrt             = _mm_mul_pd(r21,ewtabscale);
2435             ewitab           = _mm_cvttpd_epi32(ewrt);
2436             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2437             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2438             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2439             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2440
2441             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2442
2443             fscal            = felec;
2444
2445             fscal            = _mm_and_pd(fscal,cutoff_mask);
2446
2447             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2448
2449             /* Calculate temporary vectorial force */
2450             tx               = _mm_mul_pd(fscal,dx21);
2451             ty               = _mm_mul_pd(fscal,dy21);
2452             tz               = _mm_mul_pd(fscal,dz21);
2453
2454             /* Update vectorial force */
2455             fix2             = _mm_add_pd(fix2,tx);
2456             fiy2             = _mm_add_pd(fiy2,ty);
2457             fiz2             = _mm_add_pd(fiz2,tz);
2458
2459             fjx1             = _mm_add_pd(fjx1,tx);
2460             fjy1             = _mm_add_pd(fjy1,ty);
2461             fjz1             = _mm_add_pd(fjz1,tz);
2462
2463             }
2464
2465             /**************************
2466              * CALCULATE INTERACTIONS *
2467              **************************/
2468
2469             if (gmx_mm_any_lt(rsq22,rcutoff2))
2470             {
2471
2472             r22              = _mm_mul_pd(rsq22,rinv22);
2473
2474             /* EWALD ELECTROSTATICS */
2475
2476             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2477             ewrt             = _mm_mul_pd(r22,ewtabscale);
2478             ewitab           = _mm_cvttpd_epi32(ewrt);
2479             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2480             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2481             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2482             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2483
2484             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2485
2486             fscal            = felec;
2487
2488             fscal            = _mm_and_pd(fscal,cutoff_mask);
2489
2490             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2491
2492             /* Calculate temporary vectorial force */
2493             tx               = _mm_mul_pd(fscal,dx22);
2494             ty               = _mm_mul_pd(fscal,dy22);
2495             tz               = _mm_mul_pd(fscal,dz22);
2496
2497             /* Update vectorial force */
2498             fix2             = _mm_add_pd(fix2,tx);
2499             fiy2             = _mm_add_pd(fiy2,ty);
2500             fiz2             = _mm_add_pd(fiz2,tz);
2501
2502             fjx2             = _mm_add_pd(fjx2,tx);
2503             fjy2             = _mm_add_pd(fjy2,ty);
2504             fjz2             = _mm_add_pd(fjz2,tz);
2505
2506             }
2507
2508             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2509
2510             /* Inner loop uses 358 flops */
2511         }
2512
2513         /* End of innermost loop */
2514
2515         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2516                                               f+i_coord_offset,fshift+i_shift_offset);
2517
2518         /* Increment number of inner iterations */
2519         inneriter                  += j_index_end - j_index_start;
2520
2521         /* Outer loop uses 18 flops */
2522     }
2523
2524     /* Increment number of outer iterations */
2525     outeriter        += nri;
2526
2527     /* Update outer/inner flops */
2528
2529     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*358);
2530 }