src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecEw_VdwLJEw_GeomW3W3_sse2_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW3W3_VF_sse2_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_VF_sse2_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     __m128d           c6grid_00;
 109     __m128d           c6grid_01;
 110     __m128d           c6grid_02;
 111     __m128d           c6grid_10;
 112     __m128d           c6grid_11;
 113     __m128d           c6grid_12;
 114     __m128d           c6grid_20;
 115     __m128d           c6grid_21;
 116     __m128d           c6grid_22;
 117     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 118     real             *vdwgridparam;
 119     __m128d           one_half = _mm_set1_pd(0.5);
 120     __m128d           minus_one = _mm_set1_pd(-1.0);
 121     __m128i          ewitab;
 122     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 123     real             *ewtab;
 124     __m128d          dummy_mask,cutoff_mask;
 125     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 126     __m128d          one     = _mm_set1_pd(1.0);
 127     __m128d          two     = _mm_set1_pd(2.0);
 128     x                = xx[0];
 129     f                = ff[0];
 130
 131     nri              = nlist->nri;
 132     iinr             = nlist->iinr;
 133     jindex           = nlist->jindex;
 134     jjnr             = nlist->jjnr;
 135     shiftidx         = nlist->shift;
 136     gid              = nlist->gid;
 137     shiftvec         = fr->shift_vec[0];
 138     fshift           = fr->fshift[0];
 139     facel            = _mm_set1_pd(fr->ic->epsfac);
 140     charge           = mdatoms->chargeA;
 141     nvdwtype         = fr->ntype;
 142     vdwparam         = fr->nbfp;
 143     vdwtype          = mdatoms->typeA;
 144     vdwgridparam     = fr->ljpme_c6grid;
 145     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 146     ewclj            = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
 147     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 148
 149     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 150     ewtab            = fr->ic->tabq_coul_FDV0;
 151     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 152     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 153
 154     /* Setup water-specific parameters */
 155     inr              = nlist->iinr[0];
 156     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 157     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 158     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 159     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 160
 161     jq0              = _mm_set1_pd(charge[inr+0]);
 162     jq1              = _mm_set1_pd(charge[inr+1]);
 163     jq2              = _mm_set1_pd(charge[inr+2]);
 164     vdwjidx0A        = 2*vdwtype[inr+0];
 165     qq00             = _mm_mul_pd(iq0,jq0);
 166     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 167     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 168     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
 169     qq01             = _mm_mul_pd(iq0,jq1);
 170     qq02             = _mm_mul_pd(iq0,jq2);
 171     qq10             = _mm_mul_pd(iq1,jq0);
 172     qq11             = _mm_mul_pd(iq1,jq1);
 173     qq12             = _mm_mul_pd(iq1,jq2);
 174     qq20             = _mm_mul_pd(iq2,jq0);
 175     qq21             = _mm_mul_pd(iq2,jq1);
 176     qq22             = _mm_mul_pd(iq2,jq2);
 177
 178     /* Avoid stupid compiler warnings */
 179     jnrA = jnrB = 0;
 180     j_coord_offsetA = 0;
 181     j_coord_offsetB = 0;
 182
 183     outeriter        = 0;
 184     inneriter        = 0;
 185
 186     /* Start outer loop over neighborlists */
 187     for(iidx=0; iidx<nri; iidx++)
 188     {
 189         /* Load shift vector for this list */
 190         i_shift_offset   = DIM*shiftidx[iidx];
 191
 192         /* Load limits for loop over neighbors */
 193         j_index_start    = jindex[iidx];
 194         j_index_end      = jindex[iidx+1];
 195
 196         /* Get outer coordinate index */
 197         inr              = iinr[iidx];
 198         i_coord_offset   = DIM*inr;
 199
 200         /* Load i particle coords and add shift vector */
 201         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 202                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 203
 204         fix0             = _mm_setzero_pd();
 205         fiy0             = _mm_setzero_pd();
 206         fiz0             = _mm_setzero_pd();
 207         fix1             = _mm_setzero_pd();
 208         fiy1             = _mm_setzero_pd();
 209         fiz1             = _mm_setzero_pd();
 210         fix2             = _mm_setzero_pd();
 211         fiy2             = _mm_setzero_pd();
 212         fiz2             = _mm_setzero_pd();
 213
 214         /* Reset potential sums */
 215         velecsum         = _mm_setzero_pd();
 216         vvdwsum          = _mm_setzero_pd();
 217
 218         /* Start inner kernel loop */
 219         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 220         {
 221
 222             /* Get j neighbor index, and coordinate index */
 223             jnrA             = jjnr[jidx];
 224             jnrB             = jjnr[jidx+1];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227
 228             /* load j atom coordinates */
 229             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm_sub_pd(ix0,jx0);
 234             dy00             = _mm_sub_pd(iy0,jy0);
 235             dz00             = _mm_sub_pd(iz0,jz0);
 236             dx01             = _mm_sub_pd(ix0,jx1);
 237             dy01             = _mm_sub_pd(iy0,jy1);
 238             dz01             = _mm_sub_pd(iz0,jz1);
 239             dx02             = _mm_sub_pd(ix0,jx2);
 240             dy02             = _mm_sub_pd(iy0,jy2);
 241             dz02             = _mm_sub_pd(iz0,jz2);
 242             dx10             = _mm_sub_pd(ix1,jx0);
 243             dy10             = _mm_sub_pd(iy1,jy0);
 244             dz10             = _mm_sub_pd(iz1,jz0);
 245             dx11             = _mm_sub_pd(ix1,jx1);
 246             dy11             = _mm_sub_pd(iy1,jy1);
 247             dz11             = _mm_sub_pd(iz1,jz1);
 248             dx12             = _mm_sub_pd(ix1,jx2);
 249             dy12             = _mm_sub_pd(iy1,jy2);
 250             dz12             = _mm_sub_pd(iz1,jz2);
 251             dx20             = _mm_sub_pd(ix2,jx0);
 252             dy20             = _mm_sub_pd(iy2,jy0);
 253             dz20             = _mm_sub_pd(iz2,jz0);
 254             dx21             = _mm_sub_pd(ix2,jx1);
 255             dy21             = _mm_sub_pd(iy2,jy1);
 256             dz21             = _mm_sub_pd(iz2,jz1);
 257             dx22             = _mm_sub_pd(ix2,jx2);
 258             dy22             = _mm_sub_pd(iy2,jy2);
 259             dz22             = _mm_sub_pd(iz2,jz2);
 260
 261             /* Calculate squared distance and things based on it */
 262             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 263             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 264             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 265             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 266             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 267             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 268             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 269             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 270             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 271
 272             rinv00           = sse2_invsqrt_d(rsq00);
 273             rinv01           = sse2_invsqrt_d(rsq01);
 274             rinv02           = sse2_invsqrt_d(rsq02);
 275             rinv10           = sse2_invsqrt_d(rsq10);
 276             rinv11           = sse2_invsqrt_d(rsq11);
 277             rinv12           = sse2_invsqrt_d(rsq12);
 278             rinv20           = sse2_invsqrt_d(rsq20);
 279             rinv21           = sse2_invsqrt_d(rsq21);
 280             rinv22           = sse2_invsqrt_d(rsq22);
 281
 282             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 283             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 284             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 285             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 286             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 287             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 288             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 289             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 290             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 291
 292             fjx0             = _mm_setzero_pd();
 293             fjy0             = _mm_setzero_pd();
 294             fjz0             = _mm_setzero_pd();
 295             fjx1             = _mm_setzero_pd();
 296             fjy1             = _mm_setzero_pd();
 297             fjz1             = _mm_setzero_pd();
 298             fjx2             = _mm_setzero_pd();
 299             fjy2             = _mm_setzero_pd();
 300             fjz2             = _mm_setzero_pd();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r00              = _mm_mul_pd(rsq00,rinv00);
 307
 308             /* EWALD ELECTROSTATICS */
 309
 310             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 311             ewrt             = _mm_mul_pd(r00,ewtabscale);
 312             ewitab           = _mm_cvttpd_epi32(ewrt);
 313             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 314             ewitab           = _mm_slli_epi32(ewitab,2);
 315             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 316             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 317             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 318             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 319             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 320             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 321             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 322             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 323             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 324             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 325
 326             /* Analytical LJ-PME */
 327             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 328             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 329             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 330             exponent         = sse2_exp_d(ewcljrsq);
 331             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 332             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 333             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 334             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 335             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 336             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 337             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 338             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velecsum         = _mm_add_pd(velecsum,velec);
 342             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 343
 344             fscal            = _mm_add_pd(felec,fvdw);
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = _mm_mul_pd(fscal,dx00);
 348             ty               = _mm_mul_pd(fscal,dy00);
 349             tz               = _mm_mul_pd(fscal,dz00);
 350
 351             /* Update vectorial force */
 352             fix0             = _mm_add_pd(fix0,tx);
 353             fiy0             = _mm_add_pd(fiy0,ty);
 354             fiz0             = _mm_add_pd(fiz0,tz);
 355
 356             fjx0             = _mm_add_pd(fjx0,tx);
 357             fjy0             = _mm_add_pd(fjy0,ty);
 358             fjz0             = _mm_add_pd(fjz0,tz);
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             r01              = _mm_mul_pd(rsq01,rinv01);
 365
 366             /* EWALD ELECTROSTATICS */
 367
 368             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 369             ewrt             = _mm_mul_pd(r01,ewtabscale);
 370             ewitab           = _mm_cvttpd_epi32(ewrt);
 371             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 372             ewitab           = _mm_slli_epi32(ewitab,2);
 373             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 374             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 375             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 376             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 377             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 378             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 379             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 380             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 381             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 382             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_pd(fscal,dx01);
 391             ty               = _mm_mul_pd(fscal,dy01);
 392             tz               = _mm_mul_pd(fscal,dz01);
 393
 394             /* Update vectorial force */
 395             fix0             = _mm_add_pd(fix0,tx);
 396             fiy0             = _mm_add_pd(fiy0,ty);
 397             fiz0             = _mm_add_pd(fiz0,tz);
 398
 399             fjx1             = _mm_add_pd(fjx1,tx);
 400             fjy1             = _mm_add_pd(fjy1,ty);
 401             fjz1             = _mm_add_pd(fjz1,tz);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             r02              = _mm_mul_pd(rsq02,rinv02);
 408
 409             /* EWALD ELECTROSTATICS */
 410
 411             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 412             ewrt             = _mm_mul_pd(r02,ewtabscale);
 413             ewitab           = _mm_cvttpd_epi32(ewrt);
 414             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 415             ewitab           = _mm_slli_epi32(ewitab,2);
 416             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 417             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 418             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 419             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 420             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 421             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 422             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 423             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 424             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 425             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velecsum         = _mm_add_pd(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm_mul_pd(fscal,dx02);
 434             ty               = _mm_mul_pd(fscal,dy02);
 435             tz               = _mm_mul_pd(fscal,dz02);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm_add_pd(fix0,tx);
 439             fiy0             = _mm_add_pd(fiy0,ty);
 440             fiz0             = _mm_add_pd(fiz0,tz);
 441
 442             fjx2             = _mm_add_pd(fjx2,tx);
 443             fjy2             = _mm_add_pd(fjy2,ty);
 444             fjz2             = _mm_add_pd(fjz2,tz);
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             r10              = _mm_mul_pd(rsq10,rinv10);
 451
 452             /* EWALD ELECTROSTATICS */
 453
 454             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 455             ewrt             = _mm_mul_pd(r10,ewtabscale);
 456             ewitab           = _mm_cvttpd_epi32(ewrt);
 457             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 458             ewitab           = _mm_slli_epi32(ewitab,2);
 459             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 460             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 461             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 462             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 463             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 464             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 465             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 466             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 467             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 468             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velecsum         = _mm_add_pd(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = _mm_mul_pd(fscal,dx10);
 477             ty               = _mm_mul_pd(fscal,dy10);
 478             tz               = _mm_mul_pd(fscal,dz10);
 479
 480             /* Update vectorial force */
 481             fix1             = _mm_add_pd(fix1,tx);
 482             fiy1             = _mm_add_pd(fiy1,ty);
 483             fiz1             = _mm_add_pd(fiz1,tz);
 484
 485             fjx0             = _mm_add_pd(fjx0,tx);
 486             fjy0             = _mm_add_pd(fjy0,ty);
 487             fjz0             = _mm_add_pd(fjz0,tz);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             r11              = _mm_mul_pd(rsq11,rinv11);
 494
 495             /* EWALD ELECTROSTATICS */
 496
 497             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 498             ewrt             = _mm_mul_pd(r11,ewtabscale);
 499             ewitab           = _mm_cvttpd_epi32(ewrt);
 500             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 501             ewitab           = _mm_slli_epi32(ewitab,2);
 502             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 503             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 504             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 505             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 506             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 507             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 508             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 509             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 510             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 511             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velecsum         = _mm_add_pd(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518             /* Calculate temporary vectorial force */
 519             tx               = _mm_mul_pd(fscal,dx11);
 520             ty               = _mm_mul_pd(fscal,dy11);
 521             tz               = _mm_mul_pd(fscal,dz11);
 522
 523             /* Update vectorial force */
 524             fix1             = _mm_add_pd(fix1,tx);
 525             fiy1             = _mm_add_pd(fiy1,ty);
 526             fiz1             = _mm_add_pd(fiz1,tz);
 527
 528             fjx1             = _mm_add_pd(fjx1,tx);
 529             fjy1             = _mm_add_pd(fjy1,ty);
 530             fjz1             = _mm_add_pd(fjz1,tz);
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             r12              = _mm_mul_pd(rsq12,rinv12);
 537
 538             /* EWALD ELECTROSTATICS */
 539
 540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 541             ewrt             = _mm_mul_pd(r12,ewtabscale);
 542             ewitab           = _mm_cvttpd_epi32(ewrt);
 543             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 544             ewitab           = _mm_slli_epi32(ewitab,2);
 545             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 546             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 547             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 548             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 549             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 550             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 551             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 552             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 553             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 554             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 555
 556             /* Update potential sum for this i atom from the interaction with this j atom. */
 557             velecsum         = _mm_add_pd(velecsum,velec);
 558
 559             fscal            = felec;
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = _mm_mul_pd(fscal,dx12);
 563             ty               = _mm_mul_pd(fscal,dy12);
 564             tz               = _mm_mul_pd(fscal,dz12);
 565
 566             /* Update vectorial force */
 567             fix1             = _mm_add_pd(fix1,tx);
 568             fiy1             = _mm_add_pd(fiy1,ty);
 569             fiz1             = _mm_add_pd(fiz1,tz);
 570
 571             fjx2             = _mm_add_pd(fjx2,tx);
 572             fjy2             = _mm_add_pd(fjy2,ty);
 573             fjz2             = _mm_add_pd(fjz2,tz);
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             r20              = _mm_mul_pd(rsq20,rinv20);
 580
 581             /* EWALD ELECTROSTATICS */
 582
 583             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 584             ewrt             = _mm_mul_pd(r20,ewtabscale);
 585             ewitab           = _mm_cvttpd_epi32(ewrt);
 586             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 587             ewitab           = _mm_slli_epi32(ewitab,2);
 588             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 589             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 590             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 591             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 592             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 593             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 594             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 595             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 596             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 597             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 598
 599             /* Update potential sum for this i atom from the interaction with this j atom. */
 600             velecsum         = _mm_add_pd(velecsum,velec);
 601
 602             fscal            = felec;
 603
 604             /* Calculate temporary vectorial force */
 605             tx               = _mm_mul_pd(fscal,dx20);
 606             ty               = _mm_mul_pd(fscal,dy20);
 607             tz               = _mm_mul_pd(fscal,dz20);
 608
 609             /* Update vectorial force */
 610             fix2             = _mm_add_pd(fix2,tx);
 611             fiy2             = _mm_add_pd(fiy2,ty);
 612             fiz2             = _mm_add_pd(fiz2,tz);
 613
 614             fjx0             = _mm_add_pd(fjx0,tx);
 615             fjy0             = _mm_add_pd(fjy0,ty);
 616             fjz0             = _mm_add_pd(fjz0,tz);
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             r21              = _mm_mul_pd(rsq21,rinv21);
 623
 624             /* EWALD ELECTROSTATICS */
 625
 626             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 627             ewrt             = _mm_mul_pd(r21,ewtabscale);
 628             ewitab           = _mm_cvttpd_epi32(ewrt);
 629             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 630             ewitab           = _mm_slli_epi32(ewitab,2);
 631             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 632             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 633             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 634             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 635             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 636             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 637             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 638             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 639             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 640             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 641
 642             /* Update potential sum for this i atom from the interaction with this j atom. */
 643             velecsum         = _mm_add_pd(velecsum,velec);
 644
 645             fscal            = felec;
 646
 647             /* Calculate temporary vectorial force */
 648             tx               = _mm_mul_pd(fscal,dx21);
 649             ty               = _mm_mul_pd(fscal,dy21);
 650             tz               = _mm_mul_pd(fscal,dz21);
 651
 652             /* Update vectorial force */
 653             fix2             = _mm_add_pd(fix2,tx);
 654             fiy2             = _mm_add_pd(fiy2,ty);
 655             fiz2             = _mm_add_pd(fiz2,tz);
 656
 657             fjx1             = _mm_add_pd(fjx1,tx);
 658             fjy1             = _mm_add_pd(fjy1,ty);
 659             fjz1             = _mm_add_pd(fjz1,tz);
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             r22              = _mm_mul_pd(rsq22,rinv22);
 666
 667             /* EWALD ELECTROSTATICS */
 668
 669             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 670             ewrt             = _mm_mul_pd(r22,ewtabscale);
 671             ewitab           = _mm_cvttpd_epi32(ewrt);
 672             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 673             ewitab           = _mm_slli_epi32(ewitab,2);
 674             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 675             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 676             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 677             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 678             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 679             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 680             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 681             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 682             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 683             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 684
 685             /* Update potential sum for this i atom from the interaction with this j atom. */
 686             velecsum         = _mm_add_pd(velecsum,velec);
 687
 688             fscal            = felec;
 689
 690             /* Calculate temporary vectorial force */
 691             tx               = _mm_mul_pd(fscal,dx22);
 692             ty               = _mm_mul_pd(fscal,dy22);
 693             tz               = _mm_mul_pd(fscal,dz22);
 694
 695             /* Update vectorial force */
 696             fix2             = _mm_add_pd(fix2,tx);
 697             fiy2             = _mm_add_pd(fiy2,ty);
 698             fiz2             = _mm_add_pd(fiz2,tz);
 699
 700             fjx2             = _mm_add_pd(fjx2,tx);
 701             fjy2             = _mm_add_pd(fjy2,ty);
 702             fjz2             = _mm_add_pd(fjz2,tz);
 703
 704             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 705
 706             /* Inner loop uses 397 flops */
 707         }
 708
 709         if(jidx<j_index_end)
 710         {
 711
 712             jnrA             = jjnr[jidx];
 713             j_coord_offsetA  = DIM*jnrA;
 714
 715             /* load j atom coordinates */
 716             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 717                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 718
 719             /* Calculate displacement vector */
 720             dx00             = _mm_sub_pd(ix0,jx0);
 721             dy00             = _mm_sub_pd(iy0,jy0);
 722             dz00             = _mm_sub_pd(iz0,jz0);
 723             dx01             = _mm_sub_pd(ix0,jx1);
 724             dy01             = _mm_sub_pd(iy0,jy1);
 725             dz01             = _mm_sub_pd(iz0,jz1);
 726             dx02             = _mm_sub_pd(ix0,jx2);
 727             dy02             = _mm_sub_pd(iy0,jy2);
 728             dz02             = _mm_sub_pd(iz0,jz2);
 729             dx10             = _mm_sub_pd(ix1,jx0);
 730             dy10             = _mm_sub_pd(iy1,jy0);
 731             dz10             = _mm_sub_pd(iz1,jz0);
 732             dx11             = _mm_sub_pd(ix1,jx1);
 733             dy11             = _mm_sub_pd(iy1,jy1);
 734             dz11             = _mm_sub_pd(iz1,jz1);
 735             dx12             = _mm_sub_pd(ix1,jx2);
 736             dy12             = _mm_sub_pd(iy1,jy2);
 737             dz12             = _mm_sub_pd(iz1,jz2);
 738             dx20             = _mm_sub_pd(ix2,jx0);
 739             dy20             = _mm_sub_pd(iy2,jy0);
 740             dz20             = _mm_sub_pd(iz2,jz0);
 741             dx21             = _mm_sub_pd(ix2,jx1);
 742             dy21             = _mm_sub_pd(iy2,jy1);
 743             dz21             = _mm_sub_pd(iz2,jz1);
 744             dx22             = _mm_sub_pd(ix2,jx2);
 745             dy22             = _mm_sub_pd(iy2,jy2);
 746             dz22             = _mm_sub_pd(iz2,jz2);
 747
 748             /* Calculate squared distance and things based on it */
 749             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 750             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 751             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 752             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 753             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 754             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 755             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 756             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 757             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 758
 759             rinv00           = sse2_invsqrt_d(rsq00);
 760             rinv01           = sse2_invsqrt_d(rsq01);
 761             rinv02           = sse2_invsqrt_d(rsq02);
 762             rinv10           = sse2_invsqrt_d(rsq10);
 763             rinv11           = sse2_invsqrt_d(rsq11);
 764             rinv12           = sse2_invsqrt_d(rsq12);
 765             rinv20           = sse2_invsqrt_d(rsq20);
 766             rinv21           = sse2_invsqrt_d(rsq21);
 767             rinv22           = sse2_invsqrt_d(rsq22);
 768
 769             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 770             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 771             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 772             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 773             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 774             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 775             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 776             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 777             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 778
 779             fjx0             = _mm_setzero_pd();
 780             fjy0             = _mm_setzero_pd();
 781             fjz0             = _mm_setzero_pd();
 782             fjx1             = _mm_setzero_pd();
 783             fjy1             = _mm_setzero_pd();
 784             fjz1             = _mm_setzero_pd();
 785             fjx2             = _mm_setzero_pd();
 786             fjy2             = _mm_setzero_pd();
 787             fjz2             = _mm_setzero_pd();
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             r00              = _mm_mul_pd(rsq00,rinv00);
 794
 795             /* EWALD ELECTROSTATICS */
 796
 797             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 798             ewrt             = _mm_mul_pd(r00,ewtabscale);
 799             ewitab           = _mm_cvttpd_epi32(ewrt);
 800             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 801             ewitab           = _mm_slli_epi32(ewitab,2);
 802             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 803             ewtabD           = _mm_setzero_pd();
 804             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 805             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 806             ewtabFn          = _mm_setzero_pd();
 807             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 808             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 809             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 810             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 811             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 812
 813             /* Analytical LJ-PME */
 814             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 815             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 816             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 817             exponent         = sse2_exp_d(ewcljrsq);
 818             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 819             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 820             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 821             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 822             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 823             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 824             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 825             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 826
 827             /* Update potential sum for this i atom from the interaction with this j atom. */
 828             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 829             velecsum         = _mm_add_pd(velecsum,velec);
 830             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 831             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 832
 833             fscal            = _mm_add_pd(felec,fvdw);
 834
 835             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = _mm_mul_pd(fscal,dx00);
 839             ty               = _mm_mul_pd(fscal,dy00);
 840             tz               = _mm_mul_pd(fscal,dz00);
 841
 842             /* Update vectorial force */
 843             fix0             = _mm_add_pd(fix0,tx);
 844             fiy0             = _mm_add_pd(fiy0,ty);
 845             fiz0             = _mm_add_pd(fiz0,tz);
 846
 847             fjx0             = _mm_add_pd(fjx0,tx);
 848             fjy0             = _mm_add_pd(fjy0,ty);
 849             fjz0             = _mm_add_pd(fjz0,tz);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             r01              = _mm_mul_pd(rsq01,rinv01);
 856
 857             /* EWALD ELECTROSTATICS */
 858
 859             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 860             ewrt             = _mm_mul_pd(r01,ewtabscale);
 861             ewitab           = _mm_cvttpd_epi32(ewrt);
 862             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 863             ewitab           = _mm_slli_epi32(ewitab,2);
 864             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 865             ewtabD           = _mm_setzero_pd();
 866             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 867             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 868             ewtabFn          = _mm_setzero_pd();
 869             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 870             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 871             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 872             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 873             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 874
 875             /* Update potential sum for this i atom from the interaction with this j atom. */
 876             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 877             velecsum         = _mm_add_pd(velecsum,velec);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = _mm_mul_pd(fscal,dx01);
 885             ty               = _mm_mul_pd(fscal,dy01);
 886             tz               = _mm_mul_pd(fscal,dz01);
 887
 888             /* Update vectorial force */
 889             fix0             = _mm_add_pd(fix0,tx);
 890             fiy0             = _mm_add_pd(fiy0,ty);
 891             fiz0             = _mm_add_pd(fiz0,tz);
 892
 893             fjx1             = _mm_add_pd(fjx1,tx);
 894             fjy1             = _mm_add_pd(fjy1,ty);
 895             fjz1             = _mm_add_pd(fjz1,tz);
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             r02              = _mm_mul_pd(rsq02,rinv02);
 902
 903             /* EWALD ELECTROSTATICS */
 904
 905             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 906             ewrt             = _mm_mul_pd(r02,ewtabscale);
 907             ewitab           = _mm_cvttpd_epi32(ewrt);
 908             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 909             ewitab           = _mm_slli_epi32(ewitab,2);
 910             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 911             ewtabD           = _mm_setzero_pd();
 912             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 913             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 914             ewtabFn          = _mm_setzero_pd();
 915             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 916             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 917             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 918             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 919             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 920
 921             /* Update potential sum for this i atom from the interaction with this j atom. */
 922             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 923             velecsum         = _mm_add_pd(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = _mm_mul_pd(fscal,dx02);
 931             ty               = _mm_mul_pd(fscal,dy02);
 932             tz               = _mm_mul_pd(fscal,dz02);
 933
 934             /* Update vectorial force */
 935             fix0             = _mm_add_pd(fix0,tx);
 936             fiy0             = _mm_add_pd(fiy0,ty);
 937             fiz0             = _mm_add_pd(fiz0,tz);
 938
 939             fjx2             = _mm_add_pd(fjx2,tx);
 940             fjy2             = _mm_add_pd(fjy2,ty);
 941             fjz2             = _mm_add_pd(fjz2,tz);
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             r10              = _mm_mul_pd(rsq10,rinv10);
 948
 949             /* EWALD ELECTROSTATICS */
 950
 951             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 952             ewrt             = _mm_mul_pd(r10,ewtabscale);
 953             ewitab           = _mm_cvttpd_epi32(ewrt);
 954             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 955             ewitab           = _mm_slli_epi32(ewitab,2);
 956             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 957             ewtabD           = _mm_setzero_pd();
 958             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 959             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 960             ewtabFn          = _mm_setzero_pd();
 961             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 962             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 963             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 964             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 965             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 966
 967             /* Update potential sum for this i atom from the interaction with this j atom. */
 968             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 969             velecsum         = _mm_add_pd(velecsum,velec);
 970
 971             fscal            = felec;
 972
 973             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = _mm_mul_pd(fscal,dx10);
 977             ty               = _mm_mul_pd(fscal,dy10);
 978             tz               = _mm_mul_pd(fscal,dz10);
 979
 980             /* Update vectorial force */
 981             fix1             = _mm_add_pd(fix1,tx);
 982             fiy1             = _mm_add_pd(fiy1,ty);
 983             fiz1             = _mm_add_pd(fiz1,tz);
 984
 985             fjx0             = _mm_add_pd(fjx0,tx);
 986             fjy0             = _mm_add_pd(fjy0,ty);
 987             fjz0             = _mm_add_pd(fjz0,tz);
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r11              = _mm_mul_pd(rsq11,rinv11);
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = _mm_mul_pd(r11,ewtabscale);
 999             ewitab           = _mm_cvttpd_epi32(ewrt);
1000             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1001             ewitab           = _mm_slli_epi32(ewitab,2);
1002             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1003             ewtabD           = _mm_setzero_pd();
1004             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1005             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1006             ewtabFn          = _mm_setzero_pd();
1007             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1008             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1009             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1010             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1011             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1012
1013             /* Update potential sum for this i atom from the interaction with this j atom. */
1014             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1015             velecsum         = _mm_add_pd(velecsum,velec);
1016
1017             fscal            = felec;
1018
1019             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1020
1021             /* Calculate temporary vectorial force */
1022             tx               = _mm_mul_pd(fscal,dx11);
1023             ty               = _mm_mul_pd(fscal,dy11);
1024             tz               = _mm_mul_pd(fscal,dz11);
1025
1026             /* Update vectorial force */
1027             fix1             = _mm_add_pd(fix1,tx);
1028             fiy1             = _mm_add_pd(fiy1,ty);
1029             fiz1             = _mm_add_pd(fiz1,tz);
1030
1031             fjx1             = _mm_add_pd(fjx1,tx);
1032             fjy1             = _mm_add_pd(fjy1,ty);
1033             fjz1             = _mm_add_pd(fjz1,tz);
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             r12              = _mm_mul_pd(rsq12,rinv12);
1040
1041             /* EWALD ELECTROSTATICS */
1042
1043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044             ewrt             = _mm_mul_pd(r12,ewtabscale);
1045             ewitab           = _mm_cvttpd_epi32(ewrt);
1046             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1047             ewitab           = _mm_slli_epi32(ewitab,2);
1048             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1049             ewtabD           = _mm_setzero_pd();
1050             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1051             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1052             ewtabFn          = _mm_setzero_pd();
1053             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1054             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1055             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1056             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1057             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1058
1059             /* Update potential sum for this i atom from the interaction with this j atom. */
1060             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1061             velecsum         = _mm_add_pd(velecsum,velec);
1062
1063             fscal            = felec;
1064
1065             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066
1067             /* Calculate temporary vectorial force */
1068             tx               = _mm_mul_pd(fscal,dx12);
1069             ty               = _mm_mul_pd(fscal,dy12);
1070             tz               = _mm_mul_pd(fscal,dz12);
1071
1072             /* Update vectorial force */
1073             fix1             = _mm_add_pd(fix1,tx);
1074             fiy1             = _mm_add_pd(fiy1,ty);
1075             fiz1             = _mm_add_pd(fiz1,tz);
1076
1077             fjx2             = _mm_add_pd(fjx2,tx);
1078             fjy2             = _mm_add_pd(fjy2,ty);
1079             fjz2             = _mm_add_pd(fjz2,tz);
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             r20              = _mm_mul_pd(rsq20,rinv20);
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = _mm_mul_pd(r20,ewtabscale);
1091             ewitab           = _mm_cvttpd_epi32(ewrt);
1092             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1093             ewitab           = _mm_slli_epi32(ewitab,2);
1094             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1095             ewtabD           = _mm_setzero_pd();
1096             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1097             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1098             ewtabFn          = _mm_setzero_pd();
1099             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1100             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1101             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1102             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1103             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1104
1105             /* Update potential sum for this i atom from the interaction with this j atom. */
1106             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1107             velecsum         = _mm_add_pd(velecsum,velec);
1108
1109             fscal            = felec;
1110
1111             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1112
1113             /* Calculate temporary vectorial force */
1114             tx               = _mm_mul_pd(fscal,dx20);
1115             ty               = _mm_mul_pd(fscal,dy20);
1116             tz               = _mm_mul_pd(fscal,dz20);
1117
1118             /* Update vectorial force */
1119             fix2             = _mm_add_pd(fix2,tx);
1120             fiy2             = _mm_add_pd(fiy2,ty);
1121             fiz2             = _mm_add_pd(fiz2,tz);
1122
1123             fjx0             = _mm_add_pd(fjx0,tx);
1124             fjy0             = _mm_add_pd(fjy0,ty);
1125             fjz0             = _mm_add_pd(fjz0,tz);
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             r21              = _mm_mul_pd(rsq21,rinv21);
1132
1133             /* EWALD ELECTROSTATICS */
1134
1135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136             ewrt             = _mm_mul_pd(r21,ewtabscale);
1137             ewitab           = _mm_cvttpd_epi32(ewrt);
1138             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1139             ewitab           = _mm_slli_epi32(ewitab,2);
1140             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1141             ewtabD           = _mm_setzero_pd();
1142             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1143             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1144             ewtabFn          = _mm_setzero_pd();
1145             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1146             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1147             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1148             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1149             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1150
1151             /* Update potential sum for this i atom from the interaction with this j atom. */
1152             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1153             velecsum         = _mm_add_pd(velecsum,velec);
1154
1155             fscal            = felec;
1156
1157             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1158
1159             /* Calculate temporary vectorial force */
1160             tx               = _mm_mul_pd(fscal,dx21);
1161             ty               = _mm_mul_pd(fscal,dy21);
1162             tz               = _mm_mul_pd(fscal,dz21);
1163
1164             /* Update vectorial force */
1165             fix2             = _mm_add_pd(fix2,tx);
1166             fiy2             = _mm_add_pd(fiy2,ty);
1167             fiz2             = _mm_add_pd(fiz2,tz);
1168
1169             fjx1             = _mm_add_pd(fjx1,tx);
1170             fjy1             = _mm_add_pd(fjy1,ty);
1171             fjz1             = _mm_add_pd(fjz1,tz);
1172
1173             /**************************
1174              * CALCULATE INTERACTIONS *
1175              **************************/
1176
1177             r22              = _mm_mul_pd(rsq22,rinv22);
1178
1179             /* EWALD ELECTROSTATICS */
1180
1181             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182             ewrt             = _mm_mul_pd(r22,ewtabscale);
1183             ewitab           = _mm_cvttpd_epi32(ewrt);
1184             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1185             ewitab           = _mm_slli_epi32(ewitab,2);
1186             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1187             ewtabD           = _mm_setzero_pd();
1188             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1189             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1190             ewtabFn          = _mm_setzero_pd();
1191             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1192             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1193             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1194             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1195             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1196
1197             /* Update potential sum for this i atom from the interaction with this j atom. */
1198             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1199             velecsum         = _mm_add_pd(velecsum,velec);
1200
1201             fscal            = felec;
1202
1203             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1204
1205             /* Calculate temporary vectorial force */
1206             tx               = _mm_mul_pd(fscal,dx22);
1207             ty               = _mm_mul_pd(fscal,dy22);
1208             tz               = _mm_mul_pd(fscal,dz22);
1209
1210             /* Update vectorial force */
1211             fix2             = _mm_add_pd(fix2,tx);
1212             fiy2             = _mm_add_pd(fiy2,ty);
1213             fiz2             = _mm_add_pd(fiz2,tz);
1214
1215             fjx2             = _mm_add_pd(fjx2,tx);
1216             fjy2             = _mm_add_pd(fjy2,ty);
1217             fjz2             = _mm_add_pd(fjz2,tz);
1218
1219             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1220
1221             /* Inner loop uses 397 flops */
1222         }
1223
1224         /* End of innermost loop */
1225
1226         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1227                                               f+i_coord_offset,fshift+i_shift_offset);
1228
1229         ggid                        = gid[iidx];
1230         /* Update potential energies */
1231         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1232         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1233
1234         /* Increment number of inner iterations */
1235         inneriter                  += j_index_end - j_index_start;
1236
1237         /* Outer loop uses 20 flops */
1238     }
1239
1240     /* Increment number of outer iterations */
1241     outeriter        += nri;
1242
1243     /* Update outer/inner flops */
1244
1245     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*397);
1246 }
1247 /*
1248  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_sse2_double
1249  * Electrostatics interaction: Ewald
1250  * VdW interaction:            LJEwald
1251  * Geometry:                   Water3-Water3
1252  * Calculate force/pot:        Force
1253  */
1254 void
1255 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_sse2_double
1256                     (t_nblist                    * gmx_restrict       nlist,
1257                      rvec                        * gmx_restrict          xx,
1258                      rvec                        * gmx_restrict          ff,
1259                      struct t_forcerec           * gmx_restrict          fr,
1260                      t_mdatoms                   * gmx_restrict     mdatoms,
1261                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1262                      t_nrnb                      * gmx_restrict        nrnb)
1263 {
1264     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1265      * just 0 for non-waters.
1266      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1267      * jnr indices corresponding to data put in the four positions in the SIMD register.
1268      */
1269     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1270     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1271     int              jnrA,jnrB;
1272     int              j_coord_offsetA,j_coord_offsetB;
1273     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1274     real             rcutoff_scalar;
1275     real             *shiftvec,*fshift,*x,*f;
1276     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1277     int              vdwioffset0;
1278     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1279     int              vdwioffset1;
1280     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1281     int              vdwioffset2;
1282     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1283     int              vdwjidx0A,vdwjidx0B;
1284     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1285     int              vdwjidx1A,vdwjidx1B;
1286     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1287     int              vdwjidx2A,vdwjidx2B;
1288     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1289     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1290     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1291     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1292     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1293     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1294     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1295     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1296     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1297     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1298     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1299     real             *charge;
1300     int              nvdwtype;
1301     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1302     int              *vdwtype;
1303     real             *vdwparam;
1304     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1305     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1306     __m128d           c6grid_00;
1307     __m128d           c6grid_01;
1308     __m128d           c6grid_02;
1309     __m128d           c6grid_10;
1310     __m128d           c6grid_11;
1311     __m128d           c6grid_12;
1312     __m128d           c6grid_20;
1313     __m128d           c6grid_21;
1314     __m128d           c6grid_22;
1315     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1316     real             *vdwgridparam;
1317     __m128d           one_half = _mm_set1_pd(0.5);
1318     __m128d           minus_one = _mm_set1_pd(-1.0);
1319     __m128i          ewitab;
1320     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1321     real             *ewtab;
1322     __m128d          dummy_mask,cutoff_mask;
1323     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1324     __m128d          one     = _mm_set1_pd(1.0);
1325     __m128d          two     = _mm_set1_pd(2.0);
1326     x                = xx[0];
1327     f                = ff[0];
1328
1329     nri              = nlist->nri;
1330     iinr             = nlist->iinr;
1331     jindex           = nlist->jindex;
1332     jjnr             = nlist->jjnr;
1333     shiftidx         = nlist->shift;
1334     gid              = nlist->gid;
1335     shiftvec         = fr->shift_vec[0];
1336     fshift           = fr->fshift[0];
1337     facel            = _mm_set1_pd(fr->ic->epsfac);
1338     charge           = mdatoms->chargeA;
1339     nvdwtype         = fr->ntype;
1340     vdwparam         = fr->nbfp;
1341     vdwtype          = mdatoms->typeA;
1342     vdwgridparam     = fr->ljpme_c6grid;
1343     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
1344     ewclj            = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
1345     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1346
1347     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1348     ewtab            = fr->ic->tabq_coul_F;
1349     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1350     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1351
1352     /* Setup water-specific parameters */
1353     inr              = nlist->iinr[0];
1354     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1355     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1356     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1357     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1358
1359     jq0              = _mm_set1_pd(charge[inr+0]);
1360     jq1              = _mm_set1_pd(charge[inr+1]);
1361     jq2              = _mm_set1_pd(charge[inr+2]);
1362     vdwjidx0A        = 2*vdwtype[inr+0];
1363     qq00             = _mm_mul_pd(iq0,jq0);
1364     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1365     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1366     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1367     qq01             = _mm_mul_pd(iq0,jq1);
1368     qq02             = _mm_mul_pd(iq0,jq2);
1369     qq10             = _mm_mul_pd(iq1,jq0);
1370     qq11             = _mm_mul_pd(iq1,jq1);
1371     qq12             = _mm_mul_pd(iq1,jq2);
1372     qq20             = _mm_mul_pd(iq2,jq0);
1373     qq21             = _mm_mul_pd(iq2,jq1);
1374     qq22             = _mm_mul_pd(iq2,jq2);
1375
1376     /* Avoid stupid compiler warnings */
1377     jnrA = jnrB = 0;
1378     j_coord_offsetA = 0;
1379     j_coord_offsetB = 0;
1380
1381     outeriter        = 0;
1382     inneriter        = 0;
1383
1384     /* Start outer loop over neighborlists */
1385     for(iidx=0; iidx<nri; iidx++)
1386     {
1387         /* Load shift vector for this list */
1388         i_shift_offset   = DIM*shiftidx[iidx];
1389
1390         /* Load limits for loop over neighbors */
1391         j_index_start    = jindex[iidx];
1392         j_index_end      = jindex[iidx+1];
1393
1394         /* Get outer coordinate index */
1395         inr              = iinr[iidx];
1396         i_coord_offset   = DIM*inr;
1397
1398         /* Load i particle coords and add shift vector */
1399         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1400                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1401
1402         fix0             = _mm_setzero_pd();
1403         fiy0             = _mm_setzero_pd();
1404         fiz0             = _mm_setzero_pd();
1405         fix1             = _mm_setzero_pd();
1406         fiy1             = _mm_setzero_pd();
1407         fiz1             = _mm_setzero_pd();
1408         fix2             = _mm_setzero_pd();
1409         fiy2             = _mm_setzero_pd();
1410         fiz2             = _mm_setzero_pd();
1411
1412         /* Start inner kernel loop */
1413         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1414         {
1415
1416             /* Get j neighbor index, and coordinate index */
1417             jnrA             = jjnr[jidx];
1418             jnrB             = jjnr[jidx+1];
1419             j_coord_offsetA  = DIM*jnrA;
1420             j_coord_offsetB  = DIM*jnrB;
1421
1422             /* load j atom coordinates */
1423             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1424                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1425
1426             /* Calculate displacement vector */
1427             dx00             = _mm_sub_pd(ix0,jx0);
1428             dy00             = _mm_sub_pd(iy0,jy0);
1429             dz00             = _mm_sub_pd(iz0,jz0);
1430             dx01             = _mm_sub_pd(ix0,jx1);
1431             dy01             = _mm_sub_pd(iy0,jy1);
1432             dz01             = _mm_sub_pd(iz0,jz1);
1433             dx02             = _mm_sub_pd(ix0,jx2);
1434             dy02             = _mm_sub_pd(iy0,jy2);
1435             dz02             = _mm_sub_pd(iz0,jz2);
1436             dx10             = _mm_sub_pd(ix1,jx0);
1437             dy10             = _mm_sub_pd(iy1,jy0);
1438             dz10             = _mm_sub_pd(iz1,jz0);
1439             dx11             = _mm_sub_pd(ix1,jx1);
1440             dy11             = _mm_sub_pd(iy1,jy1);
1441             dz11             = _mm_sub_pd(iz1,jz1);
1442             dx12             = _mm_sub_pd(ix1,jx2);
1443             dy12             = _mm_sub_pd(iy1,jy2);
1444             dz12             = _mm_sub_pd(iz1,jz2);
1445             dx20             = _mm_sub_pd(ix2,jx0);
1446             dy20             = _mm_sub_pd(iy2,jy0);
1447             dz20             = _mm_sub_pd(iz2,jz0);
1448             dx21             = _mm_sub_pd(ix2,jx1);
1449             dy21             = _mm_sub_pd(iy2,jy1);
1450             dz21             = _mm_sub_pd(iz2,jz1);
1451             dx22             = _mm_sub_pd(ix2,jx2);
1452             dy22             = _mm_sub_pd(iy2,jy2);
1453             dz22             = _mm_sub_pd(iz2,jz2);
1454
1455             /* Calculate squared distance and things based on it */
1456             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1457             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1458             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1459             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1460             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1461             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1462             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1463             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1464             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1465
1466             rinv00           = sse2_invsqrt_d(rsq00);
1467             rinv01           = sse2_invsqrt_d(rsq01);
1468             rinv02           = sse2_invsqrt_d(rsq02);
1469             rinv10           = sse2_invsqrt_d(rsq10);
1470             rinv11           = sse2_invsqrt_d(rsq11);
1471             rinv12           = sse2_invsqrt_d(rsq12);
1472             rinv20           = sse2_invsqrt_d(rsq20);
1473             rinv21           = sse2_invsqrt_d(rsq21);
1474             rinv22           = sse2_invsqrt_d(rsq22);
1475
1476             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1477             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1478             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1479             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1480             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1481             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1482             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1483             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1484             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1485
1486             fjx0             = _mm_setzero_pd();
1487             fjy0             = _mm_setzero_pd();
1488             fjz0             = _mm_setzero_pd();
1489             fjx1             = _mm_setzero_pd();
1490             fjy1             = _mm_setzero_pd();
1491             fjz1             = _mm_setzero_pd();
1492             fjx2             = _mm_setzero_pd();
1493             fjy2             = _mm_setzero_pd();
1494             fjz2             = _mm_setzero_pd();
1495
1496             /**************************
1497              * CALCULATE INTERACTIONS *
1498              **************************/
1499
1500             r00              = _mm_mul_pd(rsq00,rinv00);
1501
1502             /* EWALD ELECTROSTATICS */
1503
1504             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1505             ewrt             = _mm_mul_pd(r00,ewtabscale);
1506             ewitab           = _mm_cvttpd_epi32(ewrt);
1507             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1508             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1509                                          &ewtabF,&ewtabFn);
1510             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1511             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1512
1513             /* Analytical LJ-PME */
1514             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1515             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1516             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1517             exponent         = sse2_exp_d(ewcljrsq);
1518             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1519             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1520             /* f6A = 6 * C6grid * (1 - poly) */
1521             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1522             /* f6B = C6grid * exponent * beta^6 */
1523             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1524             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1525             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1526
1527             fscal            = _mm_add_pd(felec,fvdw);
1528
1529             /* Calculate temporary vectorial force */
1530             tx               = _mm_mul_pd(fscal,dx00);
1531             ty               = _mm_mul_pd(fscal,dy00);
1532             tz               = _mm_mul_pd(fscal,dz00);
1533
1534             /* Update vectorial force */
1535             fix0             = _mm_add_pd(fix0,tx);
1536             fiy0             = _mm_add_pd(fiy0,ty);
1537             fiz0             = _mm_add_pd(fiz0,tz);
1538
1539             fjx0             = _mm_add_pd(fjx0,tx);
1540             fjy0             = _mm_add_pd(fjy0,ty);
1541             fjz0             = _mm_add_pd(fjz0,tz);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             r01              = _mm_mul_pd(rsq01,rinv01);
1548
1549             /* EWALD ELECTROSTATICS */
1550
1551             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1552             ewrt             = _mm_mul_pd(r01,ewtabscale);
1553             ewitab           = _mm_cvttpd_epi32(ewrt);
1554             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1555             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1556                                          &ewtabF,&ewtabFn);
1557             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1558             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1559
1560             fscal            = felec;
1561
1562             /* Calculate temporary vectorial force */
1563             tx               = _mm_mul_pd(fscal,dx01);
1564             ty               = _mm_mul_pd(fscal,dy01);
1565             tz               = _mm_mul_pd(fscal,dz01);
1566
1567             /* Update vectorial force */
1568             fix0             = _mm_add_pd(fix0,tx);
1569             fiy0             = _mm_add_pd(fiy0,ty);
1570             fiz0             = _mm_add_pd(fiz0,tz);
1571
1572             fjx1             = _mm_add_pd(fjx1,tx);
1573             fjy1             = _mm_add_pd(fjy1,ty);
1574             fjz1             = _mm_add_pd(fjz1,tz);
1575
1576             /**************************
1577              * CALCULATE INTERACTIONS *
1578              **************************/
1579
1580             r02              = _mm_mul_pd(rsq02,rinv02);
1581
1582             /* EWALD ELECTROSTATICS */
1583
1584             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1585             ewrt             = _mm_mul_pd(r02,ewtabscale);
1586             ewitab           = _mm_cvttpd_epi32(ewrt);
1587             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1588             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1589                                          &ewtabF,&ewtabFn);
1590             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1591             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1592
1593             fscal            = felec;
1594
1595             /* Calculate temporary vectorial force */
1596             tx               = _mm_mul_pd(fscal,dx02);
1597             ty               = _mm_mul_pd(fscal,dy02);
1598             tz               = _mm_mul_pd(fscal,dz02);
1599
1600             /* Update vectorial force */
1601             fix0             = _mm_add_pd(fix0,tx);
1602             fiy0             = _mm_add_pd(fiy0,ty);
1603             fiz0             = _mm_add_pd(fiz0,tz);
1604
1605             fjx2             = _mm_add_pd(fjx2,tx);
1606             fjy2             = _mm_add_pd(fjy2,ty);
1607             fjz2             = _mm_add_pd(fjz2,tz);
1608
1609             /**************************
1610              * CALCULATE INTERACTIONS *
1611              **************************/
1612
1613             r10              = _mm_mul_pd(rsq10,rinv10);
1614
1615             /* EWALD ELECTROSTATICS */
1616
1617             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1618             ewrt             = _mm_mul_pd(r10,ewtabscale);
1619             ewitab           = _mm_cvttpd_epi32(ewrt);
1620             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1621             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1622                                          &ewtabF,&ewtabFn);
1623             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1624             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1625
1626             fscal            = felec;
1627
1628             /* Calculate temporary vectorial force */
1629             tx               = _mm_mul_pd(fscal,dx10);
1630             ty               = _mm_mul_pd(fscal,dy10);
1631             tz               = _mm_mul_pd(fscal,dz10);
1632
1633             /* Update vectorial force */
1634             fix1             = _mm_add_pd(fix1,tx);
1635             fiy1             = _mm_add_pd(fiy1,ty);
1636             fiz1             = _mm_add_pd(fiz1,tz);
1637
1638             fjx0             = _mm_add_pd(fjx0,tx);
1639             fjy0             = _mm_add_pd(fjy0,ty);
1640             fjz0             = _mm_add_pd(fjz0,tz);
1641
1642             /**************************
1643              * CALCULATE INTERACTIONS *
1644              **************************/
1645
1646             r11              = _mm_mul_pd(rsq11,rinv11);
1647
1648             /* EWALD ELECTROSTATICS */
1649
1650             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1651             ewrt             = _mm_mul_pd(r11,ewtabscale);
1652             ewitab           = _mm_cvttpd_epi32(ewrt);
1653             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1654             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1655                                          &ewtabF,&ewtabFn);
1656             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1657             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1658
1659             fscal            = felec;
1660
1661             /* Calculate temporary vectorial force */
1662             tx               = _mm_mul_pd(fscal,dx11);
1663             ty               = _mm_mul_pd(fscal,dy11);
1664             tz               = _mm_mul_pd(fscal,dz11);
1665
1666             /* Update vectorial force */
1667             fix1             = _mm_add_pd(fix1,tx);
1668             fiy1             = _mm_add_pd(fiy1,ty);
1669             fiz1             = _mm_add_pd(fiz1,tz);
1670
1671             fjx1             = _mm_add_pd(fjx1,tx);
1672             fjy1             = _mm_add_pd(fjy1,ty);
1673             fjz1             = _mm_add_pd(fjz1,tz);
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             r12              = _mm_mul_pd(rsq12,rinv12);
1680
1681             /* EWALD ELECTROSTATICS */
1682
1683             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1684             ewrt             = _mm_mul_pd(r12,ewtabscale);
1685             ewitab           = _mm_cvttpd_epi32(ewrt);
1686             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1687             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1688                                          &ewtabF,&ewtabFn);
1689             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1690             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1691
1692             fscal            = felec;
1693
1694             /* Calculate temporary vectorial force */
1695             tx               = _mm_mul_pd(fscal,dx12);
1696             ty               = _mm_mul_pd(fscal,dy12);
1697             tz               = _mm_mul_pd(fscal,dz12);
1698
1699             /* Update vectorial force */
1700             fix1             = _mm_add_pd(fix1,tx);
1701             fiy1             = _mm_add_pd(fiy1,ty);
1702             fiz1             = _mm_add_pd(fiz1,tz);
1703
1704             fjx2             = _mm_add_pd(fjx2,tx);
1705             fjy2             = _mm_add_pd(fjy2,ty);
1706             fjz2             = _mm_add_pd(fjz2,tz);
1707
1708             /**************************
1709              * CALCULATE INTERACTIONS *
1710              **************************/
1711
1712             r20              = _mm_mul_pd(rsq20,rinv20);
1713
1714             /* EWALD ELECTROSTATICS */
1715
1716             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1717             ewrt             = _mm_mul_pd(r20,ewtabscale);
1718             ewitab           = _mm_cvttpd_epi32(ewrt);
1719             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1720             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1721                                          &ewtabF,&ewtabFn);
1722             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1723             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1724
1725             fscal            = felec;
1726
1727             /* Calculate temporary vectorial force */
1728             tx               = _mm_mul_pd(fscal,dx20);
1729             ty               = _mm_mul_pd(fscal,dy20);
1730             tz               = _mm_mul_pd(fscal,dz20);
1731
1732             /* Update vectorial force */
1733             fix2             = _mm_add_pd(fix2,tx);
1734             fiy2             = _mm_add_pd(fiy2,ty);
1735             fiz2             = _mm_add_pd(fiz2,tz);
1736
1737             fjx0             = _mm_add_pd(fjx0,tx);
1738             fjy0             = _mm_add_pd(fjy0,ty);
1739             fjz0             = _mm_add_pd(fjz0,tz);
1740
1741             /**************************
1742              * CALCULATE INTERACTIONS *
1743              **************************/
1744
1745             r21              = _mm_mul_pd(rsq21,rinv21);
1746
1747             /* EWALD ELECTROSTATICS */
1748
1749             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1750             ewrt             = _mm_mul_pd(r21,ewtabscale);
1751             ewitab           = _mm_cvttpd_epi32(ewrt);
1752             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1753             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1754                                          &ewtabF,&ewtabFn);
1755             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1756             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1757
1758             fscal            = felec;
1759
1760             /* Calculate temporary vectorial force */
1761             tx               = _mm_mul_pd(fscal,dx21);
1762             ty               = _mm_mul_pd(fscal,dy21);
1763             tz               = _mm_mul_pd(fscal,dz21);
1764
1765             /* Update vectorial force */
1766             fix2             = _mm_add_pd(fix2,tx);
1767             fiy2             = _mm_add_pd(fiy2,ty);
1768             fiz2             = _mm_add_pd(fiz2,tz);
1769
1770             fjx1             = _mm_add_pd(fjx1,tx);
1771             fjy1             = _mm_add_pd(fjy1,ty);
1772             fjz1             = _mm_add_pd(fjz1,tz);
1773
1774             /**************************
1775              * CALCULATE INTERACTIONS *
1776              **************************/
1777
1778             r22              = _mm_mul_pd(rsq22,rinv22);
1779
1780             /* EWALD ELECTROSTATICS */
1781
1782             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1783             ewrt             = _mm_mul_pd(r22,ewtabscale);
1784             ewitab           = _mm_cvttpd_epi32(ewrt);
1785             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1786             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1787                                          &ewtabF,&ewtabFn);
1788             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1789             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1790
1791             fscal            = felec;
1792
1793             /* Calculate temporary vectorial force */
1794             tx               = _mm_mul_pd(fscal,dx22);
1795             ty               = _mm_mul_pd(fscal,dy22);
1796             tz               = _mm_mul_pd(fscal,dz22);
1797
1798             /* Update vectorial force */
1799             fix2             = _mm_add_pd(fix2,tx);
1800             fiy2             = _mm_add_pd(fiy2,ty);
1801             fiz2             = _mm_add_pd(fiz2,tz);
1802
1803             fjx2             = _mm_add_pd(fjx2,tx);
1804             fjy2             = _mm_add_pd(fjy2,ty);
1805             fjz2             = _mm_add_pd(fjz2,tz);
1806
1807             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1808
1809             /* Inner loop uses 347 flops */
1810         }
1811
1812         if(jidx<j_index_end)
1813         {
1814
1815             jnrA             = jjnr[jidx];
1816             j_coord_offsetA  = DIM*jnrA;
1817
1818             /* load j atom coordinates */
1819             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1820                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1821
1822             /* Calculate displacement vector */
1823             dx00             = _mm_sub_pd(ix0,jx0);
1824             dy00             = _mm_sub_pd(iy0,jy0);
1825             dz00             = _mm_sub_pd(iz0,jz0);
1826             dx01             = _mm_sub_pd(ix0,jx1);
1827             dy01             = _mm_sub_pd(iy0,jy1);
1828             dz01             = _mm_sub_pd(iz0,jz1);
1829             dx02             = _mm_sub_pd(ix0,jx2);
1830             dy02             = _mm_sub_pd(iy0,jy2);
1831             dz02             = _mm_sub_pd(iz0,jz2);
1832             dx10             = _mm_sub_pd(ix1,jx0);
1833             dy10             = _mm_sub_pd(iy1,jy0);
1834             dz10             = _mm_sub_pd(iz1,jz0);
1835             dx11             = _mm_sub_pd(ix1,jx1);
1836             dy11             = _mm_sub_pd(iy1,jy1);
1837             dz11             = _mm_sub_pd(iz1,jz1);
1838             dx12             = _mm_sub_pd(ix1,jx2);
1839             dy12             = _mm_sub_pd(iy1,jy2);
1840             dz12             = _mm_sub_pd(iz1,jz2);
1841             dx20             = _mm_sub_pd(ix2,jx0);
1842             dy20             = _mm_sub_pd(iy2,jy0);
1843             dz20             = _mm_sub_pd(iz2,jz0);
1844             dx21             = _mm_sub_pd(ix2,jx1);
1845             dy21             = _mm_sub_pd(iy2,jy1);
1846             dz21             = _mm_sub_pd(iz2,jz1);
1847             dx22             = _mm_sub_pd(ix2,jx2);
1848             dy22             = _mm_sub_pd(iy2,jy2);
1849             dz22             = _mm_sub_pd(iz2,jz2);
1850
1851             /* Calculate squared distance and things based on it */
1852             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1853             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1854             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1855             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1856             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1857             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1858             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1859             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1860             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1861
1862             rinv00           = sse2_invsqrt_d(rsq00);
1863             rinv01           = sse2_invsqrt_d(rsq01);
1864             rinv02           = sse2_invsqrt_d(rsq02);
1865             rinv10           = sse2_invsqrt_d(rsq10);
1866             rinv11           = sse2_invsqrt_d(rsq11);
1867             rinv12           = sse2_invsqrt_d(rsq12);
1868             rinv20           = sse2_invsqrt_d(rsq20);
1869             rinv21           = sse2_invsqrt_d(rsq21);
1870             rinv22           = sse2_invsqrt_d(rsq22);
1871
1872             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1873             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1874             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1875             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1876             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1877             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1878             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1879             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1880             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1881
1882             fjx0             = _mm_setzero_pd();
1883             fjy0             = _mm_setzero_pd();
1884             fjz0             = _mm_setzero_pd();
1885             fjx1             = _mm_setzero_pd();
1886             fjy1             = _mm_setzero_pd();
1887             fjz1             = _mm_setzero_pd();
1888             fjx2             = _mm_setzero_pd();
1889             fjy2             = _mm_setzero_pd();
1890             fjz2             = _mm_setzero_pd();
1891
1892             /**************************
1893              * CALCULATE INTERACTIONS *
1894              **************************/
1895
1896             r00              = _mm_mul_pd(rsq00,rinv00);
1897
1898             /* EWALD ELECTROSTATICS */
1899
1900             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1901             ewrt             = _mm_mul_pd(r00,ewtabscale);
1902             ewitab           = _mm_cvttpd_epi32(ewrt);
1903             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1904             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1905             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1906             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1907
1908             /* Analytical LJ-PME */
1909             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1910             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1911             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1912             exponent         = sse2_exp_d(ewcljrsq);
1913             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1914             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1915             /* f6A = 6 * C6grid * (1 - poly) */
1916             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1917             /* f6B = C6grid * exponent * beta^6 */
1918             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1919             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1920             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1921
1922             fscal            = _mm_add_pd(felec,fvdw);
1923
1924             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1925
1926             /* Calculate temporary vectorial force */
1927             tx               = _mm_mul_pd(fscal,dx00);
1928             ty               = _mm_mul_pd(fscal,dy00);
1929             tz               = _mm_mul_pd(fscal,dz00);
1930
1931             /* Update vectorial force */
1932             fix0             = _mm_add_pd(fix0,tx);
1933             fiy0             = _mm_add_pd(fiy0,ty);
1934             fiz0             = _mm_add_pd(fiz0,tz);
1935
1936             fjx0             = _mm_add_pd(fjx0,tx);
1937             fjy0             = _mm_add_pd(fjy0,ty);
1938             fjz0             = _mm_add_pd(fjz0,tz);
1939
1940             /**************************
1941              * CALCULATE INTERACTIONS *
1942              **************************/
1943
1944             r01              = _mm_mul_pd(rsq01,rinv01);
1945
1946             /* EWALD ELECTROSTATICS */
1947
1948             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1949             ewrt             = _mm_mul_pd(r01,ewtabscale);
1950             ewitab           = _mm_cvttpd_epi32(ewrt);
1951             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1952             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1953             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1954             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1955
1956             fscal            = felec;
1957
1958             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1959
1960             /* Calculate temporary vectorial force */
1961             tx               = _mm_mul_pd(fscal,dx01);
1962             ty               = _mm_mul_pd(fscal,dy01);
1963             tz               = _mm_mul_pd(fscal,dz01);
1964
1965             /* Update vectorial force */
1966             fix0             = _mm_add_pd(fix0,tx);
1967             fiy0             = _mm_add_pd(fiy0,ty);
1968             fiz0             = _mm_add_pd(fiz0,tz);
1969
1970             fjx1             = _mm_add_pd(fjx1,tx);
1971             fjy1             = _mm_add_pd(fjy1,ty);
1972             fjz1             = _mm_add_pd(fjz1,tz);
1973
1974             /**************************
1975              * CALCULATE INTERACTIONS *
1976              **************************/
1977
1978             r02              = _mm_mul_pd(rsq02,rinv02);
1979
1980             /* EWALD ELECTROSTATICS */
1981
1982             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1983             ewrt             = _mm_mul_pd(r02,ewtabscale);
1984             ewitab           = _mm_cvttpd_epi32(ewrt);
1985             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1986             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1987             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1988             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1989
1990             fscal            = felec;
1991
1992             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1993
1994             /* Calculate temporary vectorial force */
1995             tx               = _mm_mul_pd(fscal,dx02);
1996             ty               = _mm_mul_pd(fscal,dy02);
1997             tz               = _mm_mul_pd(fscal,dz02);
1998
1999             /* Update vectorial force */
2000             fix0             = _mm_add_pd(fix0,tx);
2001             fiy0             = _mm_add_pd(fiy0,ty);
2002             fiz0             = _mm_add_pd(fiz0,tz);
2003
2004             fjx2             = _mm_add_pd(fjx2,tx);
2005             fjy2             = _mm_add_pd(fjy2,ty);
2006             fjz2             = _mm_add_pd(fjz2,tz);
2007
2008             /**************************
2009              * CALCULATE INTERACTIONS *
2010              **************************/
2011
2012             r10              = _mm_mul_pd(rsq10,rinv10);
2013
2014             /* EWALD ELECTROSTATICS */
2015
2016             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2017             ewrt             = _mm_mul_pd(r10,ewtabscale);
2018             ewitab           = _mm_cvttpd_epi32(ewrt);
2019             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2020             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2021             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2022             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2023
2024             fscal            = felec;
2025
2026             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2027
2028             /* Calculate temporary vectorial force */
2029             tx               = _mm_mul_pd(fscal,dx10);
2030             ty               = _mm_mul_pd(fscal,dy10);
2031             tz               = _mm_mul_pd(fscal,dz10);
2032
2033             /* Update vectorial force */
2034             fix1             = _mm_add_pd(fix1,tx);
2035             fiy1             = _mm_add_pd(fiy1,ty);
2036             fiz1             = _mm_add_pd(fiz1,tz);
2037
2038             fjx0             = _mm_add_pd(fjx0,tx);
2039             fjy0             = _mm_add_pd(fjy0,ty);
2040             fjz0             = _mm_add_pd(fjz0,tz);
2041
2042             /**************************
2043              * CALCULATE INTERACTIONS *
2044              **************************/
2045
2046             r11              = _mm_mul_pd(rsq11,rinv11);
2047
2048             /* EWALD ELECTROSTATICS */
2049
2050             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2051             ewrt             = _mm_mul_pd(r11,ewtabscale);
2052             ewitab           = _mm_cvttpd_epi32(ewrt);
2053             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2054             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2055             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2056             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2057
2058             fscal            = felec;
2059
2060             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2061
2062             /* Calculate temporary vectorial force */
2063             tx               = _mm_mul_pd(fscal,dx11);
2064             ty               = _mm_mul_pd(fscal,dy11);
2065             tz               = _mm_mul_pd(fscal,dz11);
2066
2067             /* Update vectorial force */
2068             fix1             = _mm_add_pd(fix1,tx);
2069             fiy1             = _mm_add_pd(fiy1,ty);
2070             fiz1             = _mm_add_pd(fiz1,tz);
2071
2072             fjx1             = _mm_add_pd(fjx1,tx);
2073             fjy1             = _mm_add_pd(fjy1,ty);
2074             fjz1             = _mm_add_pd(fjz1,tz);
2075
2076             /**************************
2077              * CALCULATE INTERACTIONS *
2078              **************************/
2079
2080             r12              = _mm_mul_pd(rsq12,rinv12);
2081
2082             /* EWALD ELECTROSTATICS */
2083
2084             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2085             ewrt             = _mm_mul_pd(r12,ewtabscale);
2086             ewitab           = _mm_cvttpd_epi32(ewrt);
2087             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2088             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2089             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2090             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2091
2092             fscal            = felec;
2093
2094             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2095
2096             /* Calculate temporary vectorial force */
2097             tx               = _mm_mul_pd(fscal,dx12);
2098             ty               = _mm_mul_pd(fscal,dy12);
2099             tz               = _mm_mul_pd(fscal,dz12);
2100
2101             /* Update vectorial force */
2102             fix1             = _mm_add_pd(fix1,tx);
2103             fiy1             = _mm_add_pd(fiy1,ty);
2104             fiz1             = _mm_add_pd(fiz1,tz);
2105
2106             fjx2             = _mm_add_pd(fjx2,tx);
2107             fjy2             = _mm_add_pd(fjy2,ty);
2108             fjz2             = _mm_add_pd(fjz2,tz);
2109
2110             /**************************
2111              * CALCULATE INTERACTIONS *
2112              **************************/
2113
2114             r20              = _mm_mul_pd(rsq20,rinv20);
2115
2116             /* EWALD ELECTROSTATICS */
2117
2118             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2119             ewrt             = _mm_mul_pd(r20,ewtabscale);
2120             ewitab           = _mm_cvttpd_epi32(ewrt);
2121             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2122             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2123             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2124             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2125
2126             fscal            = felec;
2127
2128             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2129
2130             /* Calculate temporary vectorial force */
2131             tx               = _mm_mul_pd(fscal,dx20);
2132             ty               = _mm_mul_pd(fscal,dy20);
2133             tz               = _mm_mul_pd(fscal,dz20);
2134
2135             /* Update vectorial force */
2136             fix2             = _mm_add_pd(fix2,tx);
2137             fiy2             = _mm_add_pd(fiy2,ty);
2138             fiz2             = _mm_add_pd(fiz2,tz);
2139
2140             fjx0             = _mm_add_pd(fjx0,tx);
2141             fjy0             = _mm_add_pd(fjy0,ty);
2142             fjz0             = _mm_add_pd(fjz0,tz);
2143
2144             /**************************
2145              * CALCULATE INTERACTIONS *
2146              **************************/
2147
2148             r21              = _mm_mul_pd(rsq21,rinv21);
2149
2150             /* EWALD ELECTROSTATICS */
2151
2152             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2153             ewrt             = _mm_mul_pd(r21,ewtabscale);
2154             ewitab           = _mm_cvttpd_epi32(ewrt);
2155             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2156             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2157             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2158             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2159
2160             fscal            = felec;
2161
2162             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2163
2164             /* Calculate temporary vectorial force */
2165             tx               = _mm_mul_pd(fscal,dx21);
2166             ty               = _mm_mul_pd(fscal,dy21);
2167             tz               = _mm_mul_pd(fscal,dz21);
2168
2169             /* Update vectorial force */
2170             fix2             = _mm_add_pd(fix2,tx);
2171             fiy2             = _mm_add_pd(fiy2,ty);
2172             fiz2             = _mm_add_pd(fiz2,tz);
2173
2174             fjx1             = _mm_add_pd(fjx1,tx);
2175             fjy1             = _mm_add_pd(fjy1,ty);
2176             fjz1             = _mm_add_pd(fjz1,tz);
2177
2178             /**************************
2179              * CALCULATE INTERACTIONS *
2180              **************************/
2181
2182             r22              = _mm_mul_pd(rsq22,rinv22);
2183
2184             /* EWALD ELECTROSTATICS */
2185
2186             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2187             ewrt             = _mm_mul_pd(r22,ewtabscale);
2188             ewitab           = _mm_cvttpd_epi32(ewrt);
2189             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2190             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2191             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2192             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2193
2194             fscal            = felec;
2195
2196             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2197
2198             /* Calculate temporary vectorial force */
2199             tx               = _mm_mul_pd(fscal,dx22);
2200             ty               = _mm_mul_pd(fscal,dy22);
2201             tz               = _mm_mul_pd(fscal,dz22);
2202
2203             /* Update vectorial force */
2204             fix2             = _mm_add_pd(fix2,tx);
2205             fiy2             = _mm_add_pd(fiy2,ty);
2206             fiz2             = _mm_add_pd(fiz2,tz);
2207
2208             fjx2             = _mm_add_pd(fjx2,tx);
2209             fjy2             = _mm_add_pd(fjy2,ty);
2210             fjz2             = _mm_add_pd(fjz2,tz);
2211
2212             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2213
2214             /* Inner loop uses 347 flops */
2215         }
2216
2217         /* End of innermost loop */
2218
2219         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2220                                               f+i_coord_offset,fshift+i_shift_offset);
2221
2222         /* Increment number of inner iterations */
2223         inneriter                  += j_index_end - j_index_start;
2224
2225         /* Outer loop uses 18 flops */
2226     }
2227
2228     /* Increment number of outer iterations */
2229     outeriter        += nri;
2230
2231     /* Update outer/inner flops */
2232
2233     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*347);
2234 }