src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_sse4_1_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_double
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 107     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 108     __m128i          vfitab;
 109     __m128i          ifour       = _mm_set1_epi32(4);
 110     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 111     real             *vftab;
 112     __m128d          dummy_mask,cutoff_mask;
 113     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 114     __m128d          one     = _mm_set1_pd(1.0);
 115     __m128d          two     = _mm_set1_pd(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_pd(fr->ic->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_elec->data;
 134     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 139     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 140     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = _mm_set1_pd(charge[inr+0]);
 144     jq1              = _mm_set1_pd(charge[inr+1]);
 145     jq2              = _mm_set1_pd(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _mm_mul_pd(iq0,jq0);
 148     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 149     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 150     qq01             = _mm_mul_pd(iq0,jq1);
 151     qq02             = _mm_mul_pd(iq0,jq2);
 152     qq10             = _mm_mul_pd(iq1,jq0);
 153     qq11             = _mm_mul_pd(iq1,jq1);
 154     qq12             = _mm_mul_pd(iq1,jq2);
 155     qq20             = _mm_mul_pd(iq2,jq0);
 156     qq21             = _mm_mul_pd(iq2,jq1);
 157     qq22             = _mm_mul_pd(iq2,jq2);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm_setzero_pd();
 186         fiy0             = _mm_setzero_pd();
 187         fiz0             = _mm_setzero_pd();
 188         fix1             = _mm_setzero_pd();
 189         fiy1             = _mm_setzero_pd();
 190         fiz1             = _mm_setzero_pd();
 191         fix2             = _mm_setzero_pd();
 192         fiy2             = _mm_setzero_pd();
 193         fiz2             = _mm_setzero_pd();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm_setzero_pd();
 197         vvdwsum          = _mm_setzero_pd();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208
 209             /* load j atom coordinates */
 210             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 211                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _mm_sub_pd(ix0,jx0);
 215             dy00             = _mm_sub_pd(iy0,jy0);
 216             dz00             = _mm_sub_pd(iz0,jz0);
 217             dx01             = _mm_sub_pd(ix0,jx1);
 218             dy01             = _mm_sub_pd(iy0,jy1);
 219             dz01             = _mm_sub_pd(iz0,jz1);
 220             dx02             = _mm_sub_pd(ix0,jx2);
 221             dy02             = _mm_sub_pd(iy0,jy2);
 222             dz02             = _mm_sub_pd(iz0,jz2);
 223             dx10             = _mm_sub_pd(ix1,jx0);
 224             dy10             = _mm_sub_pd(iy1,jy0);
 225             dz10             = _mm_sub_pd(iz1,jz0);
 226             dx11             = _mm_sub_pd(ix1,jx1);
 227             dy11             = _mm_sub_pd(iy1,jy1);
 228             dz11             = _mm_sub_pd(iz1,jz1);
 229             dx12             = _mm_sub_pd(ix1,jx2);
 230             dy12             = _mm_sub_pd(iy1,jy2);
 231             dz12             = _mm_sub_pd(iz1,jz2);
 232             dx20             = _mm_sub_pd(ix2,jx0);
 233             dy20             = _mm_sub_pd(iy2,jy0);
 234             dz20             = _mm_sub_pd(iz2,jz0);
 235             dx21             = _mm_sub_pd(ix2,jx1);
 236             dy21             = _mm_sub_pd(iy2,jy1);
 237             dz21             = _mm_sub_pd(iz2,jz1);
 238             dx22             = _mm_sub_pd(ix2,jx2);
 239             dy22             = _mm_sub_pd(iy2,jy2);
 240             dz22             = _mm_sub_pd(iz2,jz2);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 245             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 246             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 247             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 248             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 249             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 250             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 251             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 252
 253             rinv00           = sse41_invsqrt_d(rsq00);
 254             rinv01           = sse41_invsqrt_d(rsq01);
 255             rinv02           = sse41_invsqrt_d(rsq02);
 256             rinv10           = sse41_invsqrt_d(rsq10);
 257             rinv11           = sse41_invsqrt_d(rsq11);
 258             rinv12           = sse41_invsqrt_d(rsq12);
 259             rinv20           = sse41_invsqrt_d(rsq20);
 260             rinv21           = sse41_invsqrt_d(rsq21);
 261             rinv22           = sse41_invsqrt_d(rsq22);
 262
 263             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 264
 265             fjx0             = _mm_setzero_pd();
 266             fjy0             = _mm_setzero_pd();
 267             fjz0             = _mm_setzero_pd();
 268             fjx1             = _mm_setzero_pd();
 269             fjy1             = _mm_setzero_pd();
 270             fjz1             = _mm_setzero_pd();
 271             fjx2             = _mm_setzero_pd();
 272             fjy2             = _mm_setzero_pd();
 273             fjz2             = _mm_setzero_pd();
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r00              = _mm_mul_pd(rsq00,rinv00);
 280
 281             /* Calculate table index by multiplying r with table scale and truncate to integer */
 282             rt               = _mm_mul_pd(r00,vftabscale);
 283             vfitab           = _mm_cvttpd_epi32(rt);
 284             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 285             vfitab           = _mm_slli_epi32(vfitab,2);
 286
 287             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 288             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 289             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 290             GMX_MM_TRANSPOSE2_PD(Y,F);
 291             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 292             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 293             GMX_MM_TRANSPOSE2_PD(G,H);
 294             Heps             = _mm_mul_pd(vfeps,H);
 295             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 296             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 297             velec            = _mm_mul_pd(qq00,VV);
 298             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 299             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 300
 301             /* LENNARD-JONES DISPERSION/REPULSION */
 302
 303             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 304             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 305             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 306             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 307             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 308
 309             /* Update potential sum for this i atom from the interaction with this j atom. */
 310             velecsum         = _mm_add_pd(velecsum,velec);
 311             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 312
 313             fscal            = _mm_add_pd(felec,fvdw);
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = _mm_mul_pd(fscal,dx00);
 317             ty               = _mm_mul_pd(fscal,dy00);
 318             tz               = _mm_mul_pd(fscal,dz00);
 319
 320             /* Update vectorial force */
 321             fix0             = _mm_add_pd(fix0,tx);
 322             fiy0             = _mm_add_pd(fiy0,ty);
 323             fiz0             = _mm_add_pd(fiz0,tz);
 324
 325             fjx0             = _mm_add_pd(fjx0,tx);
 326             fjy0             = _mm_add_pd(fjy0,ty);
 327             fjz0             = _mm_add_pd(fjz0,tz);
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r01              = _mm_mul_pd(rsq01,rinv01);
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = _mm_mul_pd(r01,vftabscale);
 337             vfitab           = _mm_cvttpd_epi32(rt);
 338             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 339             vfitab           = _mm_slli_epi32(vfitab,2);
 340
 341             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 342             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 343             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 344             GMX_MM_TRANSPOSE2_PD(Y,F);
 345             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 346             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 347             GMX_MM_TRANSPOSE2_PD(G,H);
 348             Heps             = _mm_mul_pd(vfeps,H);
 349             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 350             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 351             velec            = _mm_mul_pd(qq01,VV);
 352             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 353             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 354
 355             /* Update potential sum for this i atom from the interaction with this j atom. */
 356             velecsum         = _mm_add_pd(velecsum,velec);
 357
 358             fscal            = felec;
 359
 360             /* Calculate temporary vectorial force */
 361             tx               = _mm_mul_pd(fscal,dx01);
 362             ty               = _mm_mul_pd(fscal,dy01);
 363             tz               = _mm_mul_pd(fscal,dz01);
 364
 365             /* Update vectorial force */
 366             fix0             = _mm_add_pd(fix0,tx);
 367             fiy0             = _mm_add_pd(fiy0,ty);
 368             fiz0             = _mm_add_pd(fiz0,tz);
 369
 370             fjx1             = _mm_add_pd(fjx1,tx);
 371             fjy1             = _mm_add_pd(fjy1,ty);
 372             fjz1             = _mm_add_pd(fjz1,tz);
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             r02              = _mm_mul_pd(rsq02,rinv02);
 379
 380             /* Calculate table index by multiplying r with table scale and truncate to integer */
 381             rt               = _mm_mul_pd(r02,vftabscale);
 382             vfitab           = _mm_cvttpd_epi32(rt);
 383             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 384             vfitab           = _mm_slli_epi32(vfitab,2);
 385
 386             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 387             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 388             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 389             GMX_MM_TRANSPOSE2_PD(Y,F);
 390             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 391             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 392             GMX_MM_TRANSPOSE2_PD(G,H);
 393             Heps             = _mm_mul_pd(vfeps,H);
 394             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 395             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 396             velec            = _mm_mul_pd(qq02,VV);
 397             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 398             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velecsum         = _mm_add_pd(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = _mm_mul_pd(fscal,dx02);
 407             ty               = _mm_mul_pd(fscal,dy02);
 408             tz               = _mm_mul_pd(fscal,dz02);
 409
 410             /* Update vectorial force */
 411             fix0             = _mm_add_pd(fix0,tx);
 412             fiy0             = _mm_add_pd(fiy0,ty);
 413             fiz0             = _mm_add_pd(fiz0,tz);
 414
 415             fjx2             = _mm_add_pd(fjx2,tx);
 416             fjy2             = _mm_add_pd(fjy2,ty);
 417             fjz2             = _mm_add_pd(fjz2,tz);
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             r10              = _mm_mul_pd(rsq10,rinv10);
 424
 425             /* Calculate table index by multiplying r with table scale and truncate to integer */
 426             rt               = _mm_mul_pd(r10,vftabscale);
 427             vfitab           = _mm_cvttpd_epi32(rt);
 428             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 429             vfitab           = _mm_slli_epi32(vfitab,2);
 430
 431             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 432             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 433             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 434             GMX_MM_TRANSPOSE2_PD(Y,F);
 435             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 436             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 437             GMX_MM_TRANSPOSE2_PD(G,H);
 438             Heps             = _mm_mul_pd(vfeps,H);
 439             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 440             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 441             velec            = _mm_mul_pd(qq10,VV);
 442             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 443             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 444
 445             /* Update potential sum for this i atom from the interaction with this j atom. */
 446             velecsum         = _mm_add_pd(velecsum,velec);
 447
 448             fscal            = felec;
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = _mm_mul_pd(fscal,dx10);
 452             ty               = _mm_mul_pd(fscal,dy10);
 453             tz               = _mm_mul_pd(fscal,dz10);
 454
 455             /* Update vectorial force */
 456             fix1             = _mm_add_pd(fix1,tx);
 457             fiy1             = _mm_add_pd(fiy1,ty);
 458             fiz1             = _mm_add_pd(fiz1,tz);
 459
 460             fjx0             = _mm_add_pd(fjx0,tx);
 461             fjy0             = _mm_add_pd(fjy0,ty);
 462             fjz0             = _mm_add_pd(fjz0,tz);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             r11              = _mm_mul_pd(rsq11,rinv11);
 469
 470             /* Calculate table index by multiplying r with table scale and truncate to integer */
 471             rt               = _mm_mul_pd(r11,vftabscale);
 472             vfitab           = _mm_cvttpd_epi32(rt);
 473             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 474             vfitab           = _mm_slli_epi32(vfitab,2);
 475
 476             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 477             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 478             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 479             GMX_MM_TRANSPOSE2_PD(Y,F);
 480             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 481             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 482             GMX_MM_TRANSPOSE2_PD(G,H);
 483             Heps             = _mm_mul_pd(vfeps,H);
 484             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 485             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 486             velec            = _mm_mul_pd(qq11,VV);
 487             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 488             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 489
 490             /* Update potential sum for this i atom from the interaction with this j atom. */
 491             velecsum         = _mm_add_pd(velecsum,velec);
 492
 493             fscal            = felec;
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = _mm_mul_pd(fscal,dx11);
 497             ty               = _mm_mul_pd(fscal,dy11);
 498             tz               = _mm_mul_pd(fscal,dz11);
 499
 500             /* Update vectorial force */
 501             fix1             = _mm_add_pd(fix1,tx);
 502             fiy1             = _mm_add_pd(fiy1,ty);
 503             fiz1             = _mm_add_pd(fiz1,tz);
 504
 505             fjx1             = _mm_add_pd(fjx1,tx);
 506             fjy1             = _mm_add_pd(fjy1,ty);
 507             fjz1             = _mm_add_pd(fjz1,tz);
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             r12              = _mm_mul_pd(rsq12,rinv12);
 514
 515             /* Calculate table index by multiplying r with table scale and truncate to integer */
 516             rt               = _mm_mul_pd(r12,vftabscale);
 517             vfitab           = _mm_cvttpd_epi32(rt);
 518             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 519             vfitab           = _mm_slli_epi32(vfitab,2);
 520
 521             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 522             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 523             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 524             GMX_MM_TRANSPOSE2_PD(Y,F);
 525             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 526             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 527             GMX_MM_TRANSPOSE2_PD(G,H);
 528             Heps             = _mm_mul_pd(vfeps,H);
 529             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 530             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 531             velec            = _mm_mul_pd(qq12,VV);
 532             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 533             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 534
 535             /* Update potential sum for this i atom from the interaction with this j atom. */
 536             velecsum         = _mm_add_pd(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540             /* Calculate temporary vectorial force */
 541             tx               = _mm_mul_pd(fscal,dx12);
 542             ty               = _mm_mul_pd(fscal,dy12);
 543             tz               = _mm_mul_pd(fscal,dz12);
 544
 545             /* Update vectorial force */
 546             fix1             = _mm_add_pd(fix1,tx);
 547             fiy1             = _mm_add_pd(fiy1,ty);
 548             fiz1             = _mm_add_pd(fiz1,tz);
 549
 550             fjx2             = _mm_add_pd(fjx2,tx);
 551             fjy2             = _mm_add_pd(fjy2,ty);
 552             fjz2             = _mm_add_pd(fjz2,tz);
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             r20              = _mm_mul_pd(rsq20,rinv20);
 559
 560             /* Calculate table index by multiplying r with table scale and truncate to integer */
 561             rt               = _mm_mul_pd(r20,vftabscale);
 562             vfitab           = _mm_cvttpd_epi32(rt);
 563             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 564             vfitab           = _mm_slli_epi32(vfitab,2);
 565
 566             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 567             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 568             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 569             GMX_MM_TRANSPOSE2_PD(Y,F);
 570             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 571             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 572             GMX_MM_TRANSPOSE2_PD(G,H);
 573             Heps             = _mm_mul_pd(vfeps,H);
 574             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 575             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 576             velec            = _mm_mul_pd(qq20,VV);
 577             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 578             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 579
 580             /* Update potential sum for this i atom from the interaction with this j atom. */
 581             velecsum         = _mm_add_pd(velecsum,velec);
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm_mul_pd(fscal,dx20);
 587             ty               = _mm_mul_pd(fscal,dy20);
 588             tz               = _mm_mul_pd(fscal,dz20);
 589
 590             /* Update vectorial force */
 591             fix2             = _mm_add_pd(fix2,tx);
 592             fiy2             = _mm_add_pd(fiy2,ty);
 593             fiz2             = _mm_add_pd(fiz2,tz);
 594
 595             fjx0             = _mm_add_pd(fjx0,tx);
 596             fjy0             = _mm_add_pd(fjy0,ty);
 597             fjz0             = _mm_add_pd(fjz0,tz);
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r21              = _mm_mul_pd(rsq21,rinv21);
 604
 605             /* Calculate table index by multiplying r with table scale and truncate to integer */
 606             rt               = _mm_mul_pd(r21,vftabscale);
 607             vfitab           = _mm_cvttpd_epi32(rt);
 608             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 609             vfitab           = _mm_slli_epi32(vfitab,2);
 610
 611             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 612             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 613             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 614             GMX_MM_TRANSPOSE2_PD(Y,F);
 615             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 616             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 617             GMX_MM_TRANSPOSE2_PD(G,H);
 618             Heps             = _mm_mul_pd(vfeps,H);
 619             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 620             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 621             velec            = _mm_mul_pd(qq21,VV);
 622             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 623             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             velecsum         = _mm_add_pd(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = _mm_mul_pd(fscal,dx21);
 632             ty               = _mm_mul_pd(fscal,dy21);
 633             tz               = _mm_mul_pd(fscal,dz21);
 634
 635             /* Update vectorial force */
 636             fix2             = _mm_add_pd(fix2,tx);
 637             fiy2             = _mm_add_pd(fiy2,ty);
 638             fiz2             = _mm_add_pd(fiz2,tz);
 639
 640             fjx1             = _mm_add_pd(fjx1,tx);
 641             fjy1             = _mm_add_pd(fjy1,ty);
 642             fjz1             = _mm_add_pd(fjz1,tz);
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             r22              = _mm_mul_pd(rsq22,rinv22);
 649
 650             /* Calculate table index by multiplying r with table scale and truncate to integer */
 651             rt               = _mm_mul_pd(r22,vftabscale);
 652             vfitab           = _mm_cvttpd_epi32(rt);
 653             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 654             vfitab           = _mm_slli_epi32(vfitab,2);
 655
 656             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 657             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 658             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 659             GMX_MM_TRANSPOSE2_PD(Y,F);
 660             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 661             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 662             GMX_MM_TRANSPOSE2_PD(G,H);
 663             Heps             = _mm_mul_pd(vfeps,H);
 664             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 665             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 666             velec            = _mm_mul_pd(qq22,VV);
 667             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 668             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 669
 670             /* Update potential sum for this i atom from the interaction with this j atom. */
 671             velecsum         = _mm_add_pd(velecsum,velec);
 672
 673             fscal            = felec;
 674
 675             /* Calculate temporary vectorial force */
 676             tx               = _mm_mul_pd(fscal,dx22);
 677             ty               = _mm_mul_pd(fscal,dy22);
 678             tz               = _mm_mul_pd(fscal,dz22);
 679
 680             /* Update vectorial force */
 681             fix2             = _mm_add_pd(fix2,tx);
 682             fiy2             = _mm_add_pd(fiy2,ty);
 683             fiz2             = _mm_add_pd(fiz2,tz);
 684
 685             fjx2             = _mm_add_pd(fjx2,tx);
 686             fjy2             = _mm_add_pd(fjy2,ty);
 687             fjz2             = _mm_add_pd(fjz2,tz);
 688
 689             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 690
 691             /* Inner loop uses 400 flops */
 692         }
 693
 694         if(jidx<j_index_end)
 695         {
 696
 697             jnrA             = jjnr[jidx];
 698             j_coord_offsetA  = DIM*jnrA;
 699
 700             /* load j atom coordinates */
 701             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 702                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 703
 704             /* Calculate displacement vector */
 705             dx00             = _mm_sub_pd(ix0,jx0);
 706             dy00             = _mm_sub_pd(iy0,jy0);
 707             dz00             = _mm_sub_pd(iz0,jz0);
 708             dx01             = _mm_sub_pd(ix0,jx1);
 709             dy01             = _mm_sub_pd(iy0,jy1);
 710             dz01             = _mm_sub_pd(iz0,jz1);
 711             dx02             = _mm_sub_pd(ix0,jx2);
 712             dy02             = _mm_sub_pd(iy0,jy2);
 713             dz02             = _mm_sub_pd(iz0,jz2);
 714             dx10             = _mm_sub_pd(ix1,jx0);
 715             dy10             = _mm_sub_pd(iy1,jy0);
 716             dz10             = _mm_sub_pd(iz1,jz0);
 717             dx11             = _mm_sub_pd(ix1,jx1);
 718             dy11             = _mm_sub_pd(iy1,jy1);
 719             dz11             = _mm_sub_pd(iz1,jz1);
 720             dx12             = _mm_sub_pd(ix1,jx2);
 721             dy12             = _mm_sub_pd(iy1,jy2);
 722             dz12             = _mm_sub_pd(iz1,jz2);
 723             dx20             = _mm_sub_pd(ix2,jx0);
 724             dy20             = _mm_sub_pd(iy2,jy0);
 725             dz20             = _mm_sub_pd(iz2,jz0);
 726             dx21             = _mm_sub_pd(ix2,jx1);
 727             dy21             = _mm_sub_pd(iy2,jy1);
 728             dz21             = _mm_sub_pd(iz2,jz1);
 729             dx22             = _mm_sub_pd(ix2,jx2);
 730             dy22             = _mm_sub_pd(iy2,jy2);
 731             dz22             = _mm_sub_pd(iz2,jz2);
 732
 733             /* Calculate squared distance and things based on it */
 734             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 735             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 736             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 737             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 738             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 739             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 740             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 741             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 742             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 743
 744             rinv00           = sse41_invsqrt_d(rsq00);
 745             rinv01           = sse41_invsqrt_d(rsq01);
 746             rinv02           = sse41_invsqrt_d(rsq02);
 747             rinv10           = sse41_invsqrt_d(rsq10);
 748             rinv11           = sse41_invsqrt_d(rsq11);
 749             rinv12           = sse41_invsqrt_d(rsq12);
 750             rinv20           = sse41_invsqrt_d(rsq20);
 751             rinv21           = sse41_invsqrt_d(rsq21);
 752             rinv22           = sse41_invsqrt_d(rsq22);
 753
 754             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 755
 756             fjx0             = _mm_setzero_pd();
 757             fjy0             = _mm_setzero_pd();
 758             fjz0             = _mm_setzero_pd();
 759             fjx1             = _mm_setzero_pd();
 760             fjy1             = _mm_setzero_pd();
 761             fjz1             = _mm_setzero_pd();
 762             fjx2             = _mm_setzero_pd();
 763             fjy2             = _mm_setzero_pd();
 764             fjz2             = _mm_setzero_pd();
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             r00              = _mm_mul_pd(rsq00,rinv00);
 771
 772             /* Calculate table index by multiplying r with table scale and truncate to integer */
 773             rt               = _mm_mul_pd(r00,vftabscale);
 774             vfitab           = _mm_cvttpd_epi32(rt);
 775             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 776             vfitab           = _mm_slli_epi32(vfitab,2);
 777
 778             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 779             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 780             F                = _mm_setzero_pd();
 781             GMX_MM_TRANSPOSE2_PD(Y,F);
 782             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 783             H                = _mm_setzero_pd();
 784             GMX_MM_TRANSPOSE2_PD(G,H);
 785             Heps             = _mm_mul_pd(vfeps,H);
 786             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 787             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 788             velec            = _mm_mul_pd(qq00,VV);
 789             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 790             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 791
 792             /* LENNARD-JONES DISPERSION/REPULSION */
 793
 794             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 795             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 796             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 797             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 798             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 802             velecsum         = _mm_add_pd(velecsum,velec);
 803             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 804             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 805
 806             fscal            = _mm_add_pd(felec,fvdw);
 807
 808             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = _mm_mul_pd(fscal,dx00);
 812             ty               = _mm_mul_pd(fscal,dy00);
 813             tz               = _mm_mul_pd(fscal,dz00);
 814
 815             /* Update vectorial force */
 816             fix0             = _mm_add_pd(fix0,tx);
 817             fiy0             = _mm_add_pd(fiy0,ty);
 818             fiz0             = _mm_add_pd(fiz0,tz);
 819
 820             fjx0             = _mm_add_pd(fjx0,tx);
 821             fjy0             = _mm_add_pd(fjy0,ty);
 822             fjz0             = _mm_add_pd(fjz0,tz);
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             r01              = _mm_mul_pd(rsq01,rinv01);
 829
 830             /* Calculate table index by multiplying r with table scale and truncate to integer */
 831             rt               = _mm_mul_pd(r01,vftabscale);
 832             vfitab           = _mm_cvttpd_epi32(rt);
 833             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 834             vfitab           = _mm_slli_epi32(vfitab,2);
 835
 836             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 837             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 838             F                = _mm_setzero_pd();
 839             GMX_MM_TRANSPOSE2_PD(Y,F);
 840             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 841             H                = _mm_setzero_pd();
 842             GMX_MM_TRANSPOSE2_PD(G,H);
 843             Heps             = _mm_mul_pd(vfeps,H);
 844             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 845             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 846             velec            = _mm_mul_pd(qq01,VV);
 847             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 848             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 849
 850             /* Update potential sum for this i atom from the interaction with this j atom. */
 851             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 852             velecsum         = _mm_add_pd(velecsum,velec);
 853
 854             fscal            = felec;
 855
 856             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 857
 858             /* Calculate temporary vectorial force */
 859             tx               = _mm_mul_pd(fscal,dx01);
 860             ty               = _mm_mul_pd(fscal,dy01);
 861             tz               = _mm_mul_pd(fscal,dz01);
 862
 863             /* Update vectorial force */
 864             fix0             = _mm_add_pd(fix0,tx);
 865             fiy0             = _mm_add_pd(fiy0,ty);
 866             fiz0             = _mm_add_pd(fiz0,tz);
 867
 868             fjx1             = _mm_add_pd(fjx1,tx);
 869             fjy1             = _mm_add_pd(fjy1,ty);
 870             fjz1             = _mm_add_pd(fjz1,tz);
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             r02              = _mm_mul_pd(rsq02,rinv02);
 877
 878             /* Calculate table index by multiplying r with table scale and truncate to integer */
 879             rt               = _mm_mul_pd(r02,vftabscale);
 880             vfitab           = _mm_cvttpd_epi32(rt);
 881             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 882             vfitab           = _mm_slli_epi32(vfitab,2);
 883
 884             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 885             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 886             F                = _mm_setzero_pd();
 887             GMX_MM_TRANSPOSE2_PD(Y,F);
 888             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 889             H                = _mm_setzero_pd();
 890             GMX_MM_TRANSPOSE2_PD(G,H);
 891             Heps             = _mm_mul_pd(vfeps,H);
 892             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 893             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 894             velec            = _mm_mul_pd(qq02,VV);
 895             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 896             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 900             velecsum         = _mm_add_pd(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = _mm_mul_pd(fscal,dx02);
 908             ty               = _mm_mul_pd(fscal,dy02);
 909             tz               = _mm_mul_pd(fscal,dz02);
 910
 911             /* Update vectorial force */
 912             fix0             = _mm_add_pd(fix0,tx);
 913             fiy0             = _mm_add_pd(fiy0,ty);
 914             fiz0             = _mm_add_pd(fiz0,tz);
 915
 916             fjx2             = _mm_add_pd(fjx2,tx);
 917             fjy2             = _mm_add_pd(fjy2,ty);
 918             fjz2             = _mm_add_pd(fjz2,tz);
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             r10              = _mm_mul_pd(rsq10,rinv10);
 925
 926             /* Calculate table index by multiplying r with table scale and truncate to integer */
 927             rt               = _mm_mul_pd(r10,vftabscale);
 928             vfitab           = _mm_cvttpd_epi32(rt);
 929             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 930             vfitab           = _mm_slli_epi32(vfitab,2);
 931
 932             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 933             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 934             F                = _mm_setzero_pd();
 935             GMX_MM_TRANSPOSE2_PD(Y,F);
 936             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 937             H                = _mm_setzero_pd();
 938             GMX_MM_TRANSPOSE2_PD(G,H);
 939             Heps             = _mm_mul_pd(vfeps,H);
 940             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 941             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 942             velec            = _mm_mul_pd(qq10,VV);
 943             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 944             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 945
 946             /* Update potential sum for this i atom from the interaction with this j atom. */
 947             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 948             velecsum         = _mm_add_pd(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = _mm_mul_pd(fscal,dx10);
 956             ty               = _mm_mul_pd(fscal,dy10);
 957             tz               = _mm_mul_pd(fscal,dz10);
 958
 959             /* Update vectorial force */
 960             fix1             = _mm_add_pd(fix1,tx);
 961             fiy1             = _mm_add_pd(fiy1,ty);
 962             fiz1             = _mm_add_pd(fiz1,tz);
 963
 964             fjx0             = _mm_add_pd(fjx0,tx);
 965             fjy0             = _mm_add_pd(fjy0,ty);
 966             fjz0             = _mm_add_pd(fjz0,tz);
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             r11              = _mm_mul_pd(rsq11,rinv11);
 973
 974             /* Calculate table index by multiplying r with table scale and truncate to integer */
 975             rt               = _mm_mul_pd(r11,vftabscale);
 976             vfitab           = _mm_cvttpd_epi32(rt);
 977             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 978             vfitab           = _mm_slli_epi32(vfitab,2);
 979
 980             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 981             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 982             F                = _mm_setzero_pd();
 983             GMX_MM_TRANSPOSE2_PD(Y,F);
 984             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 985             H                = _mm_setzero_pd();
 986             GMX_MM_TRANSPOSE2_PD(G,H);
 987             Heps             = _mm_mul_pd(vfeps,H);
 988             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 989             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 990             velec            = _mm_mul_pd(qq11,VV);
 991             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 992             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 993
 994             /* Update potential sum for this i atom from the interaction with this j atom. */
 995             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 996             velecsum         = _mm_add_pd(velecsum,velec);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_pd(fscal,dx11);
1004             ty               = _mm_mul_pd(fscal,dy11);
1005             tz               = _mm_mul_pd(fscal,dz11);
1006
1007             /* Update vectorial force */
1008             fix1             = _mm_add_pd(fix1,tx);
1009             fiy1             = _mm_add_pd(fiy1,ty);
1010             fiz1             = _mm_add_pd(fiz1,tz);
1011
1012             fjx1             = _mm_add_pd(fjx1,tx);
1013             fjy1             = _mm_add_pd(fjy1,ty);
1014             fjz1             = _mm_add_pd(fjz1,tz);
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             r12              = _mm_mul_pd(rsq12,rinv12);
1021
1022             /* Calculate table index by multiplying r with table scale and truncate to integer */
1023             rt               = _mm_mul_pd(r12,vftabscale);
1024             vfitab           = _mm_cvttpd_epi32(rt);
1025             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1026             vfitab           = _mm_slli_epi32(vfitab,2);
1027
1028             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1029             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1030             F                = _mm_setzero_pd();
1031             GMX_MM_TRANSPOSE2_PD(Y,F);
1032             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1033             H                = _mm_setzero_pd();
1034             GMX_MM_TRANSPOSE2_PD(G,H);
1035             Heps             = _mm_mul_pd(vfeps,H);
1036             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1037             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1038             velec            = _mm_mul_pd(qq12,VV);
1039             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1040             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1041
1042             /* Update potential sum for this i atom from the interaction with this j atom. */
1043             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1044             velecsum         = _mm_add_pd(velecsum,velec);
1045
1046             fscal            = felec;
1047
1048             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = _mm_mul_pd(fscal,dx12);
1052             ty               = _mm_mul_pd(fscal,dy12);
1053             tz               = _mm_mul_pd(fscal,dz12);
1054
1055             /* Update vectorial force */
1056             fix1             = _mm_add_pd(fix1,tx);
1057             fiy1             = _mm_add_pd(fiy1,ty);
1058             fiz1             = _mm_add_pd(fiz1,tz);
1059
1060             fjx2             = _mm_add_pd(fjx2,tx);
1061             fjy2             = _mm_add_pd(fjy2,ty);
1062             fjz2             = _mm_add_pd(fjz2,tz);
1063
1064             /**************************
1065              * CALCULATE INTERACTIONS *
1066              **************************/
1067
1068             r20              = _mm_mul_pd(rsq20,rinv20);
1069
1070             /* Calculate table index by multiplying r with table scale and truncate to integer */
1071             rt               = _mm_mul_pd(r20,vftabscale);
1072             vfitab           = _mm_cvttpd_epi32(rt);
1073             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1074             vfitab           = _mm_slli_epi32(vfitab,2);
1075
1076             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1077             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1078             F                = _mm_setzero_pd();
1079             GMX_MM_TRANSPOSE2_PD(Y,F);
1080             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1081             H                = _mm_setzero_pd();
1082             GMX_MM_TRANSPOSE2_PD(G,H);
1083             Heps             = _mm_mul_pd(vfeps,H);
1084             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1085             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1086             velec            = _mm_mul_pd(qq20,VV);
1087             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1088             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1089
1090             /* Update potential sum for this i atom from the interaction with this j atom. */
1091             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1092             velecsum         = _mm_add_pd(velecsum,velec);
1093
1094             fscal            = felec;
1095
1096             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = _mm_mul_pd(fscal,dx20);
1100             ty               = _mm_mul_pd(fscal,dy20);
1101             tz               = _mm_mul_pd(fscal,dz20);
1102
1103             /* Update vectorial force */
1104             fix2             = _mm_add_pd(fix2,tx);
1105             fiy2             = _mm_add_pd(fiy2,ty);
1106             fiz2             = _mm_add_pd(fiz2,tz);
1107
1108             fjx0             = _mm_add_pd(fjx0,tx);
1109             fjy0             = _mm_add_pd(fjy0,ty);
1110             fjz0             = _mm_add_pd(fjz0,tz);
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             r21              = _mm_mul_pd(rsq21,rinv21);
1117
1118             /* Calculate table index by multiplying r with table scale and truncate to integer */
1119             rt               = _mm_mul_pd(r21,vftabscale);
1120             vfitab           = _mm_cvttpd_epi32(rt);
1121             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1122             vfitab           = _mm_slli_epi32(vfitab,2);
1123
1124             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1125             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1126             F                = _mm_setzero_pd();
1127             GMX_MM_TRANSPOSE2_PD(Y,F);
1128             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1129             H                = _mm_setzero_pd();
1130             GMX_MM_TRANSPOSE2_PD(G,H);
1131             Heps             = _mm_mul_pd(vfeps,H);
1132             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1133             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1134             velec            = _mm_mul_pd(qq21,VV);
1135             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1136             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1137
1138             /* Update potential sum for this i atom from the interaction with this j atom. */
1139             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1140             velecsum         = _mm_add_pd(velecsum,velec);
1141
1142             fscal            = felec;
1143
1144             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1145
1146             /* Calculate temporary vectorial force */
1147             tx               = _mm_mul_pd(fscal,dx21);
1148             ty               = _mm_mul_pd(fscal,dy21);
1149             tz               = _mm_mul_pd(fscal,dz21);
1150
1151             /* Update vectorial force */
1152             fix2             = _mm_add_pd(fix2,tx);
1153             fiy2             = _mm_add_pd(fiy2,ty);
1154             fiz2             = _mm_add_pd(fiz2,tz);
1155
1156             fjx1             = _mm_add_pd(fjx1,tx);
1157             fjy1             = _mm_add_pd(fjy1,ty);
1158             fjz1             = _mm_add_pd(fjz1,tz);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             r22              = _mm_mul_pd(rsq22,rinv22);
1165
1166             /* Calculate table index by multiplying r with table scale and truncate to integer */
1167             rt               = _mm_mul_pd(r22,vftabscale);
1168             vfitab           = _mm_cvttpd_epi32(rt);
1169             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1170             vfitab           = _mm_slli_epi32(vfitab,2);
1171
1172             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1173             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1174             F                = _mm_setzero_pd();
1175             GMX_MM_TRANSPOSE2_PD(Y,F);
1176             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1177             H                = _mm_setzero_pd();
1178             GMX_MM_TRANSPOSE2_PD(G,H);
1179             Heps             = _mm_mul_pd(vfeps,H);
1180             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1181             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1182             velec            = _mm_mul_pd(qq22,VV);
1183             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1184             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1185
1186             /* Update potential sum for this i atom from the interaction with this j atom. */
1187             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1188             velecsum         = _mm_add_pd(velecsum,velec);
1189
1190             fscal            = felec;
1191
1192             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1193
1194             /* Calculate temporary vectorial force */
1195             tx               = _mm_mul_pd(fscal,dx22);
1196             ty               = _mm_mul_pd(fscal,dy22);
1197             tz               = _mm_mul_pd(fscal,dz22);
1198
1199             /* Update vectorial force */
1200             fix2             = _mm_add_pd(fix2,tx);
1201             fiy2             = _mm_add_pd(fiy2,ty);
1202             fiz2             = _mm_add_pd(fiz2,tz);
1203
1204             fjx2             = _mm_add_pd(fjx2,tx);
1205             fjy2             = _mm_add_pd(fjy2,ty);
1206             fjz2             = _mm_add_pd(fjz2,tz);
1207
1208             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1209
1210             /* Inner loop uses 400 flops */
1211         }
1212
1213         /* End of innermost loop */
1214
1215         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1216                                               f+i_coord_offset,fshift+i_shift_offset);
1217
1218         ggid                        = gid[iidx];
1219         /* Update potential energies */
1220         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1221         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1222
1223         /* Increment number of inner iterations */
1224         inneriter                  += j_index_end - j_index_start;
1225
1226         /* Outer loop uses 20 flops */
1227     }
1228
1229     /* Increment number of outer iterations */
1230     outeriter        += nri;
1231
1232     /* Update outer/inner flops */
1233
1234     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*400);
1235 }
1236 /*
1237  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_double
1238  * Electrostatics interaction: CubicSplineTable
1239  * VdW interaction:            LennardJones
1240  * Geometry:                   Water3-Water3
1241  * Calculate force/pot:        Force
1242  */
1243 void
1244 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse4_1_double
1245                     (t_nblist                    * gmx_restrict       nlist,
1246                      rvec                        * gmx_restrict          xx,
1247                      rvec                        * gmx_restrict          ff,
1248                      struct t_forcerec           * gmx_restrict          fr,
1249                      t_mdatoms                   * gmx_restrict     mdatoms,
1250                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1251                      t_nrnb                      * gmx_restrict        nrnb)
1252 {
1253     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1254      * just 0 for non-waters.
1255      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1256      * jnr indices corresponding to data put in the four positions in the SIMD register.
1257      */
1258     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1259     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1260     int              jnrA,jnrB;
1261     int              j_coord_offsetA,j_coord_offsetB;
1262     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1263     real             rcutoff_scalar;
1264     real             *shiftvec,*fshift,*x,*f;
1265     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1266     int              vdwioffset0;
1267     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1268     int              vdwioffset1;
1269     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1270     int              vdwioffset2;
1271     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1272     int              vdwjidx0A,vdwjidx0B;
1273     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1274     int              vdwjidx1A,vdwjidx1B;
1275     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1276     int              vdwjidx2A,vdwjidx2B;
1277     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1278     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1279     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1280     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1281     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1282     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1283     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1284     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1285     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1286     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1287     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1288     real             *charge;
1289     int              nvdwtype;
1290     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1291     int              *vdwtype;
1292     real             *vdwparam;
1293     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1294     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1295     __m128i          vfitab;
1296     __m128i          ifour       = _mm_set1_epi32(4);
1297     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1298     real             *vftab;
1299     __m128d          dummy_mask,cutoff_mask;
1300     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1301     __m128d          one     = _mm_set1_pd(1.0);
1302     __m128d          two     = _mm_set1_pd(2.0);
1303     x                = xx[0];
1304     f                = ff[0];
1305
1306     nri              = nlist->nri;
1307     iinr             = nlist->iinr;
1308     jindex           = nlist->jindex;
1309     jjnr             = nlist->jjnr;
1310     shiftidx         = nlist->shift;
1311     gid              = nlist->gid;
1312     shiftvec         = fr->shift_vec[0];
1313     fshift           = fr->fshift[0];
1314     facel            = _mm_set1_pd(fr->ic->epsfac);
1315     charge           = mdatoms->chargeA;
1316     nvdwtype         = fr->ntype;
1317     vdwparam         = fr->nbfp;
1318     vdwtype          = mdatoms->typeA;
1319
1320     vftab            = kernel_data->table_elec->data;
1321     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
1322
1323     /* Setup water-specific parameters */
1324     inr              = nlist->iinr[0];
1325     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1326     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1327     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1328     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1329
1330     jq0              = _mm_set1_pd(charge[inr+0]);
1331     jq1              = _mm_set1_pd(charge[inr+1]);
1332     jq2              = _mm_set1_pd(charge[inr+2]);
1333     vdwjidx0A        = 2*vdwtype[inr+0];
1334     qq00             = _mm_mul_pd(iq0,jq0);
1335     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1336     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1337     qq01             = _mm_mul_pd(iq0,jq1);
1338     qq02             = _mm_mul_pd(iq0,jq2);
1339     qq10             = _mm_mul_pd(iq1,jq0);
1340     qq11             = _mm_mul_pd(iq1,jq1);
1341     qq12             = _mm_mul_pd(iq1,jq2);
1342     qq20             = _mm_mul_pd(iq2,jq0);
1343     qq21             = _mm_mul_pd(iq2,jq1);
1344     qq22             = _mm_mul_pd(iq2,jq2);
1345
1346     /* Avoid stupid compiler warnings */
1347     jnrA = jnrB = 0;
1348     j_coord_offsetA = 0;
1349     j_coord_offsetB = 0;
1350
1351     outeriter        = 0;
1352     inneriter        = 0;
1353
1354     /* Start outer loop over neighborlists */
1355     for(iidx=0; iidx<nri; iidx++)
1356     {
1357         /* Load shift vector for this list */
1358         i_shift_offset   = DIM*shiftidx[iidx];
1359
1360         /* Load limits for loop over neighbors */
1361         j_index_start    = jindex[iidx];
1362         j_index_end      = jindex[iidx+1];
1363
1364         /* Get outer coordinate index */
1365         inr              = iinr[iidx];
1366         i_coord_offset   = DIM*inr;
1367
1368         /* Load i particle coords and add shift vector */
1369         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1370                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1371
1372         fix0             = _mm_setzero_pd();
1373         fiy0             = _mm_setzero_pd();
1374         fiz0             = _mm_setzero_pd();
1375         fix1             = _mm_setzero_pd();
1376         fiy1             = _mm_setzero_pd();
1377         fiz1             = _mm_setzero_pd();
1378         fix2             = _mm_setzero_pd();
1379         fiy2             = _mm_setzero_pd();
1380         fiz2             = _mm_setzero_pd();
1381
1382         /* Start inner kernel loop */
1383         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1384         {
1385
1386             /* Get j neighbor index, and coordinate index */
1387             jnrA             = jjnr[jidx];
1388             jnrB             = jjnr[jidx+1];
1389             j_coord_offsetA  = DIM*jnrA;
1390             j_coord_offsetB  = DIM*jnrB;
1391
1392             /* load j atom coordinates */
1393             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1394                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1395
1396             /* Calculate displacement vector */
1397             dx00             = _mm_sub_pd(ix0,jx0);
1398             dy00             = _mm_sub_pd(iy0,jy0);
1399             dz00             = _mm_sub_pd(iz0,jz0);
1400             dx01             = _mm_sub_pd(ix0,jx1);
1401             dy01             = _mm_sub_pd(iy0,jy1);
1402             dz01             = _mm_sub_pd(iz0,jz1);
1403             dx02             = _mm_sub_pd(ix0,jx2);
1404             dy02             = _mm_sub_pd(iy0,jy2);
1405             dz02             = _mm_sub_pd(iz0,jz2);
1406             dx10             = _mm_sub_pd(ix1,jx0);
1407             dy10             = _mm_sub_pd(iy1,jy0);
1408             dz10             = _mm_sub_pd(iz1,jz0);
1409             dx11             = _mm_sub_pd(ix1,jx1);
1410             dy11             = _mm_sub_pd(iy1,jy1);
1411             dz11             = _mm_sub_pd(iz1,jz1);
1412             dx12             = _mm_sub_pd(ix1,jx2);
1413             dy12             = _mm_sub_pd(iy1,jy2);
1414             dz12             = _mm_sub_pd(iz1,jz2);
1415             dx20             = _mm_sub_pd(ix2,jx0);
1416             dy20             = _mm_sub_pd(iy2,jy0);
1417             dz20             = _mm_sub_pd(iz2,jz0);
1418             dx21             = _mm_sub_pd(ix2,jx1);
1419             dy21             = _mm_sub_pd(iy2,jy1);
1420             dz21             = _mm_sub_pd(iz2,jz1);
1421             dx22             = _mm_sub_pd(ix2,jx2);
1422             dy22             = _mm_sub_pd(iy2,jy2);
1423             dz22             = _mm_sub_pd(iz2,jz2);
1424
1425             /* Calculate squared distance and things based on it */
1426             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1427             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1428             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1429             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1430             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1431             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1432             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1433             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1434             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1435
1436             rinv00           = sse41_invsqrt_d(rsq00);
1437             rinv01           = sse41_invsqrt_d(rsq01);
1438             rinv02           = sse41_invsqrt_d(rsq02);
1439             rinv10           = sse41_invsqrt_d(rsq10);
1440             rinv11           = sse41_invsqrt_d(rsq11);
1441             rinv12           = sse41_invsqrt_d(rsq12);
1442             rinv20           = sse41_invsqrt_d(rsq20);
1443             rinv21           = sse41_invsqrt_d(rsq21);
1444             rinv22           = sse41_invsqrt_d(rsq22);
1445
1446             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1447
1448             fjx0             = _mm_setzero_pd();
1449             fjy0             = _mm_setzero_pd();
1450             fjz0             = _mm_setzero_pd();
1451             fjx1             = _mm_setzero_pd();
1452             fjy1             = _mm_setzero_pd();
1453             fjz1             = _mm_setzero_pd();
1454             fjx2             = _mm_setzero_pd();
1455             fjy2             = _mm_setzero_pd();
1456             fjz2             = _mm_setzero_pd();
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             r00              = _mm_mul_pd(rsq00,rinv00);
1463
1464             /* Calculate table index by multiplying r with table scale and truncate to integer */
1465             rt               = _mm_mul_pd(r00,vftabscale);
1466             vfitab           = _mm_cvttpd_epi32(rt);
1467             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1468             vfitab           = _mm_slli_epi32(vfitab,2);
1469
1470             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1471             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1472             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1473             GMX_MM_TRANSPOSE2_PD(Y,F);
1474             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1475             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1476             GMX_MM_TRANSPOSE2_PD(G,H);
1477             Heps             = _mm_mul_pd(vfeps,H);
1478             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1479             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1480             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1481
1482             /* LENNARD-JONES DISPERSION/REPULSION */
1483
1484             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1485             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1486
1487             fscal            = _mm_add_pd(felec,fvdw);
1488
1489             /* Calculate temporary vectorial force */
1490             tx               = _mm_mul_pd(fscal,dx00);
1491             ty               = _mm_mul_pd(fscal,dy00);
1492             tz               = _mm_mul_pd(fscal,dz00);
1493
1494             /* Update vectorial force */
1495             fix0             = _mm_add_pd(fix0,tx);
1496             fiy0             = _mm_add_pd(fiy0,ty);
1497             fiz0             = _mm_add_pd(fiz0,tz);
1498
1499             fjx0             = _mm_add_pd(fjx0,tx);
1500             fjy0             = _mm_add_pd(fjy0,ty);
1501             fjz0             = _mm_add_pd(fjz0,tz);
1502
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             r01              = _mm_mul_pd(rsq01,rinv01);
1508
1509             /* Calculate table index by multiplying r with table scale and truncate to integer */
1510             rt               = _mm_mul_pd(r01,vftabscale);
1511             vfitab           = _mm_cvttpd_epi32(rt);
1512             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1513             vfitab           = _mm_slli_epi32(vfitab,2);
1514
1515             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1516             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1517             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1518             GMX_MM_TRANSPOSE2_PD(Y,F);
1519             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1520             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1521             GMX_MM_TRANSPOSE2_PD(G,H);
1522             Heps             = _mm_mul_pd(vfeps,H);
1523             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1524             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1525             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1526
1527             fscal            = felec;
1528
1529             /* Calculate temporary vectorial force */
1530             tx               = _mm_mul_pd(fscal,dx01);
1531             ty               = _mm_mul_pd(fscal,dy01);
1532             tz               = _mm_mul_pd(fscal,dz01);
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             fjx1             = _mm_add_pd(fjx1,tx);
1540             fjy1             = _mm_add_pd(fjy1,ty);
1541             fjz1             = _mm_add_pd(fjz1,tz);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             r02              = _mm_mul_pd(rsq02,rinv02);
1548
1549             /* Calculate table index by multiplying r with table scale and truncate to integer */
1550             rt               = _mm_mul_pd(r02,vftabscale);
1551             vfitab           = _mm_cvttpd_epi32(rt);
1552             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1553             vfitab           = _mm_slli_epi32(vfitab,2);
1554
1555             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1556             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1557             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1558             GMX_MM_TRANSPOSE2_PD(Y,F);
1559             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1560             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1561             GMX_MM_TRANSPOSE2_PD(G,H);
1562             Heps             = _mm_mul_pd(vfeps,H);
1563             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1564             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1565             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1566
1567             fscal            = felec;
1568
1569             /* Calculate temporary vectorial force */
1570             tx               = _mm_mul_pd(fscal,dx02);
1571             ty               = _mm_mul_pd(fscal,dy02);
1572             tz               = _mm_mul_pd(fscal,dz02);
1573
1574             /* Update vectorial force */
1575             fix0             = _mm_add_pd(fix0,tx);
1576             fiy0             = _mm_add_pd(fiy0,ty);
1577             fiz0             = _mm_add_pd(fiz0,tz);
1578
1579             fjx2             = _mm_add_pd(fjx2,tx);
1580             fjy2             = _mm_add_pd(fjy2,ty);
1581             fjz2             = _mm_add_pd(fjz2,tz);
1582
1583             /**************************
1584              * CALCULATE INTERACTIONS *
1585              **************************/
1586
1587             r10              = _mm_mul_pd(rsq10,rinv10);
1588
1589             /* Calculate table index by multiplying r with table scale and truncate to integer */
1590             rt               = _mm_mul_pd(r10,vftabscale);
1591             vfitab           = _mm_cvttpd_epi32(rt);
1592             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1593             vfitab           = _mm_slli_epi32(vfitab,2);
1594
1595             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1596             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1597             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1598             GMX_MM_TRANSPOSE2_PD(Y,F);
1599             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1600             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1601             GMX_MM_TRANSPOSE2_PD(G,H);
1602             Heps             = _mm_mul_pd(vfeps,H);
1603             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1604             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1605             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1606
1607             fscal            = felec;
1608
1609             /* Calculate temporary vectorial force */
1610             tx               = _mm_mul_pd(fscal,dx10);
1611             ty               = _mm_mul_pd(fscal,dy10);
1612             tz               = _mm_mul_pd(fscal,dz10);
1613
1614             /* Update vectorial force */
1615             fix1             = _mm_add_pd(fix1,tx);
1616             fiy1             = _mm_add_pd(fiy1,ty);
1617             fiz1             = _mm_add_pd(fiz1,tz);
1618
1619             fjx0             = _mm_add_pd(fjx0,tx);
1620             fjy0             = _mm_add_pd(fjy0,ty);
1621             fjz0             = _mm_add_pd(fjz0,tz);
1622
1623             /**************************
1624              * CALCULATE INTERACTIONS *
1625              **************************/
1626
1627             r11              = _mm_mul_pd(rsq11,rinv11);
1628
1629             /* Calculate table index by multiplying r with table scale and truncate to integer */
1630             rt               = _mm_mul_pd(r11,vftabscale);
1631             vfitab           = _mm_cvttpd_epi32(rt);
1632             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1633             vfitab           = _mm_slli_epi32(vfitab,2);
1634
1635             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1636             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1637             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1638             GMX_MM_TRANSPOSE2_PD(Y,F);
1639             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1640             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1641             GMX_MM_TRANSPOSE2_PD(G,H);
1642             Heps             = _mm_mul_pd(vfeps,H);
1643             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1644             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1645             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1646
1647             fscal            = felec;
1648
1649             /* Calculate temporary vectorial force */
1650             tx               = _mm_mul_pd(fscal,dx11);
1651             ty               = _mm_mul_pd(fscal,dy11);
1652             tz               = _mm_mul_pd(fscal,dz11);
1653
1654             /* Update vectorial force */
1655             fix1             = _mm_add_pd(fix1,tx);
1656             fiy1             = _mm_add_pd(fiy1,ty);
1657             fiz1             = _mm_add_pd(fiz1,tz);
1658
1659             fjx1             = _mm_add_pd(fjx1,tx);
1660             fjy1             = _mm_add_pd(fjy1,ty);
1661             fjz1             = _mm_add_pd(fjz1,tz);
1662
1663             /**************************
1664              * CALCULATE INTERACTIONS *
1665              **************************/
1666
1667             r12              = _mm_mul_pd(rsq12,rinv12);
1668
1669             /* Calculate table index by multiplying r with table scale and truncate to integer */
1670             rt               = _mm_mul_pd(r12,vftabscale);
1671             vfitab           = _mm_cvttpd_epi32(rt);
1672             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1673             vfitab           = _mm_slli_epi32(vfitab,2);
1674
1675             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1676             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1677             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1678             GMX_MM_TRANSPOSE2_PD(Y,F);
1679             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1680             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1681             GMX_MM_TRANSPOSE2_PD(G,H);
1682             Heps             = _mm_mul_pd(vfeps,H);
1683             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1684             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1685             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1686
1687             fscal            = felec;
1688
1689             /* Calculate temporary vectorial force */
1690             tx               = _mm_mul_pd(fscal,dx12);
1691             ty               = _mm_mul_pd(fscal,dy12);
1692             tz               = _mm_mul_pd(fscal,dz12);
1693
1694             /* Update vectorial force */
1695             fix1             = _mm_add_pd(fix1,tx);
1696             fiy1             = _mm_add_pd(fiy1,ty);
1697             fiz1             = _mm_add_pd(fiz1,tz);
1698
1699             fjx2             = _mm_add_pd(fjx2,tx);
1700             fjy2             = _mm_add_pd(fjy2,ty);
1701             fjz2             = _mm_add_pd(fjz2,tz);
1702
1703             /**************************
1704              * CALCULATE INTERACTIONS *
1705              **************************/
1706
1707             r20              = _mm_mul_pd(rsq20,rinv20);
1708
1709             /* Calculate table index by multiplying r with table scale and truncate to integer */
1710             rt               = _mm_mul_pd(r20,vftabscale);
1711             vfitab           = _mm_cvttpd_epi32(rt);
1712             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1713             vfitab           = _mm_slli_epi32(vfitab,2);
1714
1715             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1716             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1717             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1718             GMX_MM_TRANSPOSE2_PD(Y,F);
1719             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1720             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1721             GMX_MM_TRANSPOSE2_PD(G,H);
1722             Heps             = _mm_mul_pd(vfeps,H);
1723             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1724             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1725             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1726
1727             fscal            = felec;
1728
1729             /* Calculate temporary vectorial force */
1730             tx               = _mm_mul_pd(fscal,dx20);
1731             ty               = _mm_mul_pd(fscal,dy20);
1732             tz               = _mm_mul_pd(fscal,dz20);
1733
1734             /* Update vectorial force */
1735             fix2             = _mm_add_pd(fix2,tx);
1736             fiy2             = _mm_add_pd(fiy2,ty);
1737             fiz2             = _mm_add_pd(fiz2,tz);
1738
1739             fjx0             = _mm_add_pd(fjx0,tx);
1740             fjy0             = _mm_add_pd(fjy0,ty);
1741             fjz0             = _mm_add_pd(fjz0,tz);
1742
1743             /**************************
1744              * CALCULATE INTERACTIONS *
1745              **************************/
1746
1747             r21              = _mm_mul_pd(rsq21,rinv21);
1748
1749             /* Calculate table index by multiplying r with table scale and truncate to integer */
1750             rt               = _mm_mul_pd(r21,vftabscale);
1751             vfitab           = _mm_cvttpd_epi32(rt);
1752             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1753             vfitab           = _mm_slli_epi32(vfitab,2);
1754
1755             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1756             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1757             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1758             GMX_MM_TRANSPOSE2_PD(Y,F);
1759             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1760             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1761             GMX_MM_TRANSPOSE2_PD(G,H);
1762             Heps             = _mm_mul_pd(vfeps,H);
1763             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1764             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1765             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1766
1767             fscal            = felec;
1768
1769             /* Calculate temporary vectorial force */
1770             tx               = _mm_mul_pd(fscal,dx21);
1771             ty               = _mm_mul_pd(fscal,dy21);
1772             tz               = _mm_mul_pd(fscal,dz21);
1773
1774             /* Update vectorial force */
1775             fix2             = _mm_add_pd(fix2,tx);
1776             fiy2             = _mm_add_pd(fiy2,ty);
1777             fiz2             = _mm_add_pd(fiz2,tz);
1778
1779             fjx1             = _mm_add_pd(fjx1,tx);
1780             fjy1             = _mm_add_pd(fjy1,ty);
1781             fjz1             = _mm_add_pd(fjz1,tz);
1782
1783             /**************************
1784              * CALCULATE INTERACTIONS *
1785              **************************/
1786
1787             r22              = _mm_mul_pd(rsq22,rinv22);
1788
1789             /* Calculate table index by multiplying r with table scale and truncate to integer */
1790             rt               = _mm_mul_pd(r22,vftabscale);
1791             vfitab           = _mm_cvttpd_epi32(rt);
1792             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1793             vfitab           = _mm_slli_epi32(vfitab,2);
1794
1795             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1796             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1797             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1798             GMX_MM_TRANSPOSE2_PD(Y,F);
1799             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1800             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1801             GMX_MM_TRANSPOSE2_PD(G,H);
1802             Heps             = _mm_mul_pd(vfeps,H);
1803             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1804             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1805             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1806
1807             fscal            = felec;
1808
1809             /* Calculate temporary vectorial force */
1810             tx               = _mm_mul_pd(fscal,dx22);
1811             ty               = _mm_mul_pd(fscal,dy22);
1812             tz               = _mm_mul_pd(fscal,dz22);
1813
1814             /* Update vectorial force */
1815             fix2             = _mm_add_pd(fix2,tx);
1816             fiy2             = _mm_add_pd(fiy2,ty);
1817             fiz2             = _mm_add_pd(fiz2,tz);
1818
1819             fjx2             = _mm_add_pd(fjx2,tx);
1820             fjy2             = _mm_add_pd(fjy2,ty);
1821             fjz2             = _mm_add_pd(fjz2,tz);
1822
1823             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1824
1825             /* Inner loop uses 359 flops */
1826         }
1827
1828         if(jidx<j_index_end)
1829         {
1830
1831             jnrA             = jjnr[jidx];
1832             j_coord_offsetA  = DIM*jnrA;
1833
1834             /* load j atom coordinates */
1835             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1836                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1837
1838             /* Calculate displacement vector */
1839             dx00             = _mm_sub_pd(ix0,jx0);
1840             dy00             = _mm_sub_pd(iy0,jy0);
1841             dz00             = _mm_sub_pd(iz0,jz0);
1842             dx01             = _mm_sub_pd(ix0,jx1);
1843             dy01             = _mm_sub_pd(iy0,jy1);
1844             dz01             = _mm_sub_pd(iz0,jz1);
1845             dx02             = _mm_sub_pd(ix0,jx2);
1846             dy02             = _mm_sub_pd(iy0,jy2);
1847             dz02             = _mm_sub_pd(iz0,jz2);
1848             dx10             = _mm_sub_pd(ix1,jx0);
1849             dy10             = _mm_sub_pd(iy1,jy0);
1850             dz10             = _mm_sub_pd(iz1,jz0);
1851             dx11             = _mm_sub_pd(ix1,jx1);
1852             dy11             = _mm_sub_pd(iy1,jy1);
1853             dz11             = _mm_sub_pd(iz1,jz1);
1854             dx12             = _mm_sub_pd(ix1,jx2);
1855             dy12             = _mm_sub_pd(iy1,jy2);
1856             dz12             = _mm_sub_pd(iz1,jz2);
1857             dx20             = _mm_sub_pd(ix2,jx0);
1858             dy20             = _mm_sub_pd(iy2,jy0);
1859             dz20             = _mm_sub_pd(iz2,jz0);
1860             dx21             = _mm_sub_pd(ix2,jx1);
1861             dy21             = _mm_sub_pd(iy2,jy1);
1862             dz21             = _mm_sub_pd(iz2,jz1);
1863             dx22             = _mm_sub_pd(ix2,jx2);
1864             dy22             = _mm_sub_pd(iy2,jy2);
1865             dz22             = _mm_sub_pd(iz2,jz2);
1866
1867             /* Calculate squared distance and things based on it */
1868             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1869             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1870             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1871             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1872             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1873             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1874             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1875             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1876             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1877
1878             rinv00           = sse41_invsqrt_d(rsq00);
1879             rinv01           = sse41_invsqrt_d(rsq01);
1880             rinv02           = sse41_invsqrt_d(rsq02);
1881             rinv10           = sse41_invsqrt_d(rsq10);
1882             rinv11           = sse41_invsqrt_d(rsq11);
1883             rinv12           = sse41_invsqrt_d(rsq12);
1884             rinv20           = sse41_invsqrt_d(rsq20);
1885             rinv21           = sse41_invsqrt_d(rsq21);
1886             rinv22           = sse41_invsqrt_d(rsq22);
1887
1888             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1889
1890             fjx0             = _mm_setzero_pd();
1891             fjy0             = _mm_setzero_pd();
1892             fjz0             = _mm_setzero_pd();
1893             fjx1             = _mm_setzero_pd();
1894             fjy1             = _mm_setzero_pd();
1895             fjz1             = _mm_setzero_pd();
1896             fjx2             = _mm_setzero_pd();
1897             fjy2             = _mm_setzero_pd();
1898             fjz2             = _mm_setzero_pd();
1899
1900             /**************************
1901              * CALCULATE INTERACTIONS *
1902              **************************/
1903
1904             r00              = _mm_mul_pd(rsq00,rinv00);
1905
1906             /* Calculate table index by multiplying r with table scale and truncate to integer */
1907             rt               = _mm_mul_pd(r00,vftabscale);
1908             vfitab           = _mm_cvttpd_epi32(rt);
1909             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1910             vfitab           = _mm_slli_epi32(vfitab,2);
1911
1912             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1913             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1914             F                = _mm_setzero_pd();
1915             GMX_MM_TRANSPOSE2_PD(Y,F);
1916             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1917             H                = _mm_setzero_pd();
1918             GMX_MM_TRANSPOSE2_PD(G,H);
1919             Heps             = _mm_mul_pd(vfeps,H);
1920             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1921             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1922             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1923
1924             /* LENNARD-JONES DISPERSION/REPULSION */
1925
1926             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1927             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1928
1929             fscal            = _mm_add_pd(felec,fvdw);
1930
1931             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1932
1933             /* Calculate temporary vectorial force */
1934             tx               = _mm_mul_pd(fscal,dx00);
1935             ty               = _mm_mul_pd(fscal,dy00);
1936             tz               = _mm_mul_pd(fscal,dz00);
1937
1938             /* Update vectorial force */
1939             fix0             = _mm_add_pd(fix0,tx);
1940             fiy0             = _mm_add_pd(fiy0,ty);
1941             fiz0             = _mm_add_pd(fiz0,tz);
1942
1943             fjx0             = _mm_add_pd(fjx0,tx);
1944             fjy0             = _mm_add_pd(fjy0,ty);
1945             fjz0             = _mm_add_pd(fjz0,tz);
1946
1947             /**************************
1948              * CALCULATE INTERACTIONS *
1949              **************************/
1950
1951             r01              = _mm_mul_pd(rsq01,rinv01);
1952
1953             /* Calculate table index by multiplying r with table scale and truncate to integer */
1954             rt               = _mm_mul_pd(r01,vftabscale);
1955             vfitab           = _mm_cvttpd_epi32(rt);
1956             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1957             vfitab           = _mm_slli_epi32(vfitab,2);
1958
1959             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1960             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1961             F                = _mm_setzero_pd();
1962             GMX_MM_TRANSPOSE2_PD(Y,F);
1963             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1964             H                = _mm_setzero_pd();
1965             GMX_MM_TRANSPOSE2_PD(G,H);
1966             Heps             = _mm_mul_pd(vfeps,H);
1967             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1968             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1969             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1970
1971             fscal            = felec;
1972
1973             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1974
1975             /* Calculate temporary vectorial force */
1976             tx               = _mm_mul_pd(fscal,dx01);
1977             ty               = _mm_mul_pd(fscal,dy01);
1978             tz               = _mm_mul_pd(fscal,dz01);
1979
1980             /* Update vectorial force */
1981             fix0             = _mm_add_pd(fix0,tx);
1982             fiy0             = _mm_add_pd(fiy0,ty);
1983             fiz0             = _mm_add_pd(fiz0,tz);
1984
1985             fjx1             = _mm_add_pd(fjx1,tx);
1986             fjy1             = _mm_add_pd(fjy1,ty);
1987             fjz1             = _mm_add_pd(fjz1,tz);
1988
1989             /**************************
1990              * CALCULATE INTERACTIONS *
1991              **************************/
1992
1993             r02              = _mm_mul_pd(rsq02,rinv02);
1994
1995             /* Calculate table index by multiplying r with table scale and truncate to integer */
1996             rt               = _mm_mul_pd(r02,vftabscale);
1997             vfitab           = _mm_cvttpd_epi32(rt);
1998             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1999             vfitab           = _mm_slli_epi32(vfitab,2);
2000
2001             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2002             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2003             F                = _mm_setzero_pd();
2004             GMX_MM_TRANSPOSE2_PD(Y,F);
2005             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2006             H                = _mm_setzero_pd();
2007             GMX_MM_TRANSPOSE2_PD(G,H);
2008             Heps             = _mm_mul_pd(vfeps,H);
2009             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2010             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2011             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
2012
2013             fscal            = felec;
2014
2015             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2016
2017             /* Calculate temporary vectorial force */
2018             tx               = _mm_mul_pd(fscal,dx02);
2019             ty               = _mm_mul_pd(fscal,dy02);
2020             tz               = _mm_mul_pd(fscal,dz02);
2021
2022             /* Update vectorial force */
2023             fix0             = _mm_add_pd(fix0,tx);
2024             fiy0             = _mm_add_pd(fiy0,ty);
2025             fiz0             = _mm_add_pd(fiz0,tz);
2026
2027             fjx2             = _mm_add_pd(fjx2,tx);
2028             fjy2             = _mm_add_pd(fjy2,ty);
2029             fjz2             = _mm_add_pd(fjz2,tz);
2030
2031             /**************************
2032              * CALCULATE INTERACTIONS *
2033              **************************/
2034
2035             r10              = _mm_mul_pd(rsq10,rinv10);
2036
2037             /* Calculate table index by multiplying r with table scale and truncate to integer */
2038             rt               = _mm_mul_pd(r10,vftabscale);
2039             vfitab           = _mm_cvttpd_epi32(rt);
2040             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2041             vfitab           = _mm_slli_epi32(vfitab,2);
2042
2043             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2044             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2045             F                = _mm_setzero_pd();
2046             GMX_MM_TRANSPOSE2_PD(Y,F);
2047             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2048             H                = _mm_setzero_pd();
2049             GMX_MM_TRANSPOSE2_PD(G,H);
2050             Heps             = _mm_mul_pd(vfeps,H);
2051             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2052             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2053             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2054
2055             fscal            = felec;
2056
2057             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2058
2059             /* Calculate temporary vectorial force */
2060             tx               = _mm_mul_pd(fscal,dx10);
2061             ty               = _mm_mul_pd(fscal,dy10);
2062             tz               = _mm_mul_pd(fscal,dz10);
2063
2064             /* Update vectorial force */
2065             fix1             = _mm_add_pd(fix1,tx);
2066             fiy1             = _mm_add_pd(fiy1,ty);
2067             fiz1             = _mm_add_pd(fiz1,tz);
2068
2069             fjx0             = _mm_add_pd(fjx0,tx);
2070             fjy0             = _mm_add_pd(fjy0,ty);
2071             fjz0             = _mm_add_pd(fjz0,tz);
2072
2073             /**************************
2074              * CALCULATE INTERACTIONS *
2075              **************************/
2076
2077             r11              = _mm_mul_pd(rsq11,rinv11);
2078
2079             /* Calculate table index by multiplying r with table scale and truncate to integer */
2080             rt               = _mm_mul_pd(r11,vftabscale);
2081             vfitab           = _mm_cvttpd_epi32(rt);
2082             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2083             vfitab           = _mm_slli_epi32(vfitab,2);
2084
2085             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2086             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2087             F                = _mm_setzero_pd();
2088             GMX_MM_TRANSPOSE2_PD(Y,F);
2089             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2090             H                = _mm_setzero_pd();
2091             GMX_MM_TRANSPOSE2_PD(G,H);
2092             Heps             = _mm_mul_pd(vfeps,H);
2093             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2094             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2095             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2096
2097             fscal            = felec;
2098
2099             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2100
2101             /* Calculate temporary vectorial force */
2102             tx               = _mm_mul_pd(fscal,dx11);
2103             ty               = _mm_mul_pd(fscal,dy11);
2104             tz               = _mm_mul_pd(fscal,dz11);
2105
2106             /* Update vectorial force */
2107             fix1             = _mm_add_pd(fix1,tx);
2108             fiy1             = _mm_add_pd(fiy1,ty);
2109             fiz1             = _mm_add_pd(fiz1,tz);
2110
2111             fjx1             = _mm_add_pd(fjx1,tx);
2112             fjy1             = _mm_add_pd(fjy1,ty);
2113             fjz1             = _mm_add_pd(fjz1,tz);
2114
2115             /**************************
2116              * CALCULATE INTERACTIONS *
2117              **************************/
2118
2119             r12              = _mm_mul_pd(rsq12,rinv12);
2120
2121             /* Calculate table index by multiplying r with table scale and truncate to integer */
2122             rt               = _mm_mul_pd(r12,vftabscale);
2123             vfitab           = _mm_cvttpd_epi32(rt);
2124             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2125             vfitab           = _mm_slli_epi32(vfitab,2);
2126
2127             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2128             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2129             F                = _mm_setzero_pd();
2130             GMX_MM_TRANSPOSE2_PD(Y,F);
2131             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2132             H                = _mm_setzero_pd();
2133             GMX_MM_TRANSPOSE2_PD(G,H);
2134             Heps             = _mm_mul_pd(vfeps,H);
2135             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2136             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2137             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2138
2139             fscal            = felec;
2140
2141             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2142
2143             /* Calculate temporary vectorial force */
2144             tx               = _mm_mul_pd(fscal,dx12);
2145             ty               = _mm_mul_pd(fscal,dy12);
2146             tz               = _mm_mul_pd(fscal,dz12);
2147
2148             /* Update vectorial force */
2149             fix1             = _mm_add_pd(fix1,tx);
2150             fiy1             = _mm_add_pd(fiy1,ty);
2151             fiz1             = _mm_add_pd(fiz1,tz);
2152
2153             fjx2             = _mm_add_pd(fjx2,tx);
2154             fjy2             = _mm_add_pd(fjy2,ty);
2155             fjz2             = _mm_add_pd(fjz2,tz);
2156
2157             /**************************
2158              * CALCULATE INTERACTIONS *
2159              **************************/
2160
2161             r20              = _mm_mul_pd(rsq20,rinv20);
2162
2163             /* Calculate table index by multiplying r with table scale and truncate to integer */
2164             rt               = _mm_mul_pd(r20,vftabscale);
2165             vfitab           = _mm_cvttpd_epi32(rt);
2166             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2167             vfitab           = _mm_slli_epi32(vfitab,2);
2168
2169             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2170             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2171             F                = _mm_setzero_pd();
2172             GMX_MM_TRANSPOSE2_PD(Y,F);
2173             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2174             H                = _mm_setzero_pd();
2175             GMX_MM_TRANSPOSE2_PD(G,H);
2176             Heps             = _mm_mul_pd(vfeps,H);
2177             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2178             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2179             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2180
2181             fscal            = felec;
2182
2183             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2184
2185             /* Calculate temporary vectorial force */
2186             tx               = _mm_mul_pd(fscal,dx20);
2187             ty               = _mm_mul_pd(fscal,dy20);
2188             tz               = _mm_mul_pd(fscal,dz20);
2189
2190             /* Update vectorial force */
2191             fix2             = _mm_add_pd(fix2,tx);
2192             fiy2             = _mm_add_pd(fiy2,ty);
2193             fiz2             = _mm_add_pd(fiz2,tz);
2194
2195             fjx0             = _mm_add_pd(fjx0,tx);
2196             fjy0             = _mm_add_pd(fjy0,ty);
2197             fjz0             = _mm_add_pd(fjz0,tz);
2198
2199             /**************************
2200              * CALCULATE INTERACTIONS *
2201              **************************/
2202
2203             r21              = _mm_mul_pd(rsq21,rinv21);
2204
2205             /* Calculate table index by multiplying r with table scale and truncate to integer */
2206             rt               = _mm_mul_pd(r21,vftabscale);
2207             vfitab           = _mm_cvttpd_epi32(rt);
2208             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2209             vfitab           = _mm_slli_epi32(vfitab,2);
2210
2211             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2212             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2213             F                = _mm_setzero_pd();
2214             GMX_MM_TRANSPOSE2_PD(Y,F);
2215             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2216             H                = _mm_setzero_pd();
2217             GMX_MM_TRANSPOSE2_PD(G,H);
2218             Heps             = _mm_mul_pd(vfeps,H);
2219             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2220             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2221             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2222
2223             fscal            = felec;
2224
2225             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2226
2227             /* Calculate temporary vectorial force */
2228             tx               = _mm_mul_pd(fscal,dx21);
2229             ty               = _mm_mul_pd(fscal,dy21);
2230             tz               = _mm_mul_pd(fscal,dz21);
2231
2232             /* Update vectorial force */
2233             fix2             = _mm_add_pd(fix2,tx);
2234             fiy2             = _mm_add_pd(fiy2,ty);
2235             fiz2             = _mm_add_pd(fiz2,tz);
2236
2237             fjx1             = _mm_add_pd(fjx1,tx);
2238             fjy1             = _mm_add_pd(fjy1,ty);
2239             fjz1             = _mm_add_pd(fjz1,tz);
2240
2241             /**************************
2242              * CALCULATE INTERACTIONS *
2243              **************************/
2244
2245             r22              = _mm_mul_pd(rsq22,rinv22);
2246
2247             /* Calculate table index by multiplying r with table scale and truncate to integer */
2248             rt               = _mm_mul_pd(r22,vftabscale);
2249             vfitab           = _mm_cvttpd_epi32(rt);
2250             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2251             vfitab           = _mm_slli_epi32(vfitab,2);
2252
2253             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2254             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2255             F                = _mm_setzero_pd();
2256             GMX_MM_TRANSPOSE2_PD(Y,F);
2257             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2258             H                = _mm_setzero_pd();
2259             GMX_MM_TRANSPOSE2_PD(G,H);
2260             Heps             = _mm_mul_pd(vfeps,H);
2261             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2262             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2263             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2264
2265             fscal            = felec;
2266
2267             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2268
2269             /* Calculate temporary vectorial force */
2270             tx               = _mm_mul_pd(fscal,dx22);
2271             ty               = _mm_mul_pd(fscal,dy22);
2272             tz               = _mm_mul_pd(fscal,dz22);
2273
2274             /* Update vectorial force */
2275             fix2             = _mm_add_pd(fix2,tx);
2276             fiy2             = _mm_add_pd(fiy2,ty);
2277             fiz2             = _mm_add_pd(fiz2,tz);
2278
2279             fjx2             = _mm_add_pd(fjx2,tx);
2280             fjy2             = _mm_add_pd(fjy2,ty);
2281             fjz2             = _mm_add_pd(fjz2,tz);
2282
2283             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2284
2285             /* Inner loop uses 359 flops */
2286         }
2287
2288         /* End of innermost loop */
2289
2290         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2291                                               f+i_coord_offset,fshift+i_shift_offset);
2292
2293         /* Increment number of inner iterations */
2294         inneriter                  += j_index_end - j_index_start;
2295
2296         /* Outer loop uses 18 flops */
2297     }
2298
2299     /* Increment number of outer iterations */
2300     outeriter        += nri;
2301
2302     /* Update outer/inner flops */
2303
2304     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);
2305 }