src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_double
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B;
  91     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B;
  93     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B;
  95     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B;
  97     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 102     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 105     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 106     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 107     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 108     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 109     real             *charge;
 110     int              nvdwtype;
 111     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 112     int              *vdwtype;
 113     real             *vdwparam;
 114     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 115     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 116     __m128i          vfitab;
 117     __m128i          ifour       = _mm_set1_epi32(4);
 118     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 119     real             *vftab;
 120     __m128d          dummy_mask,cutoff_mask;
 121     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 122     __m128d          one     = _mm_set1_pd(1.0);
 123     __m128d          two     = _mm_set1_pd(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm_set1_pd(fr->epsfac);
 136     charge           = mdatoms->chargeA;
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 140
 141     vftab            = kernel_data->table_elec->data;
 142     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 143
 144     /* Setup water-specific parameters */
 145     inr              = nlist->iinr[0];
 146     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 147     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 148     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 149     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 150
 151     jq1              = _mm_set1_pd(charge[inr+1]);
 152     jq2              = _mm_set1_pd(charge[inr+2]);
 153     jq3              = _mm_set1_pd(charge[inr+3]);
 154     vdwjidx0A        = 2*vdwtype[inr+0];
 155     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 156     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 157     qq11             = _mm_mul_pd(iq1,jq1);
 158     qq12             = _mm_mul_pd(iq1,jq2);
 159     qq13             = _mm_mul_pd(iq1,jq3);
 160     qq21             = _mm_mul_pd(iq2,jq1);
 161     qq22             = _mm_mul_pd(iq2,jq2);
 162     qq23             = _mm_mul_pd(iq2,jq3);
 163     qq31             = _mm_mul_pd(iq3,jq1);
 164     qq32             = _mm_mul_pd(iq3,jq2);
 165     qq33             = _mm_mul_pd(iq3,jq3);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     /* Start outer loop over neighborlists */
 176     for(iidx=0; iidx<nri; iidx++)
 177     {
 178         /* Load shift vector for this list */
 179         i_shift_offset   = DIM*shiftidx[iidx];
 180
 181         /* Load limits for loop over neighbors */
 182         j_index_start    = jindex[iidx];
 183         j_index_end      = jindex[iidx+1];
 184
 185         /* Get outer coordinate index */
 186         inr              = iinr[iidx];
 187         i_coord_offset   = DIM*inr;
 188
 189         /* Load i particle coords and add shift vector */
 190         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 191                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 192
 193         fix0             = _mm_setzero_pd();
 194         fiy0             = _mm_setzero_pd();
 195         fiz0             = _mm_setzero_pd();
 196         fix1             = _mm_setzero_pd();
 197         fiy1             = _mm_setzero_pd();
 198         fiz1             = _mm_setzero_pd();
 199         fix2             = _mm_setzero_pd();
 200         fiy2             = _mm_setzero_pd();
 201         fiz2             = _mm_setzero_pd();
 202         fix3             = _mm_setzero_pd();
 203         fiy3             = _mm_setzero_pd();
 204         fiz3             = _mm_setzero_pd();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm_setzero_pd();
 208         vvdwsum          = _mm_setzero_pd();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219
 220             /* load j atom coordinates */
 221             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 222                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 223                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 224
 225             /* Calculate displacement vector */
 226             dx00             = _mm_sub_pd(ix0,jx0);
 227             dy00             = _mm_sub_pd(iy0,jy0);
 228             dz00             = _mm_sub_pd(iz0,jz0);
 229             dx11             = _mm_sub_pd(ix1,jx1);
 230             dy11             = _mm_sub_pd(iy1,jy1);
 231             dz11             = _mm_sub_pd(iz1,jz1);
 232             dx12             = _mm_sub_pd(ix1,jx2);
 233             dy12             = _mm_sub_pd(iy1,jy2);
 234             dz12             = _mm_sub_pd(iz1,jz2);
 235             dx13             = _mm_sub_pd(ix1,jx3);
 236             dy13             = _mm_sub_pd(iy1,jy3);
 237             dz13             = _mm_sub_pd(iz1,jz3);
 238             dx21             = _mm_sub_pd(ix2,jx1);
 239             dy21             = _mm_sub_pd(iy2,jy1);
 240             dz21             = _mm_sub_pd(iz2,jz1);
 241             dx22             = _mm_sub_pd(ix2,jx2);
 242             dy22             = _mm_sub_pd(iy2,jy2);
 243             dz22             = _mm_sub_pd(iz2,jz2);
 244             dx23             = _mm_sub_pd(ix2,jx3);
 245             dy23             = _mm_sub_pd(iy2,jy3);
 246             dz23             = _mm_sub_pd(iz2,jz3);
 247             dx31             = _mm_sub_pd(ix3,jx1);
 248             dy31             = _mm_sub_pd(iy3,jy1);
 249             dz31             = _mm_sub_pd(iz3,jz1);
 250             dx32             = _mm_sub_pd(ix3,jx2);
 251             dy32             = _mm_sub_pd(iy3,jy2);
 252             dz32             = _mm_sub_pd(iz3,jz2);
 253             dx33             = _mm_sub_pd(ix3,jx3);
 254             dy33             = _mm_sub_pd(iy3,jy3);
 255             dz33             = _mm_sub_pd(iz3,jz3);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 259             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 260             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 261             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 262             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 263             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 264             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 265             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 266             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 267             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 268
 269             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 270             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 271             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 272             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 273             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 274             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 275             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 276             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 277             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 278
 279             rinvsq00         = gmx_mm_inv_pd(rsq00);
 280
 281             fjx0             = _mm_setzero_pd();
 282             fjy0             = _mm_setzero_pd();
 283             fjz0             = _mm_setzero_pd();
 284             fjx1             = _mm_setzero_pd();
 285             fjy1             = _mm_setzero_pd();
 286             fjz1             = _mm_setzero_pd();
 287             fjx2             = _mm_setzero_pd();
 288             fjy2             = _mm_setzero_pd();
 289             fjz2             = _mm_setzero_pd();
 290             fjx3             = _mm_setzero_pd();
 291             fjy3             = _mm_setzero_pd();
 292             fjz3             = _mm_setzero_pd();
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             /* LENNARD-JONES DISPERSION/REPULSION */
 299
 300             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 301             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 302             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 303             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 304             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 305
 306             /* Update potential sum for this i atom from the interaction with this j atom. */
 307             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 308
 309             fscal            = fvdw;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = _mm_mul_pd(fscal,dx00);
 313             ty               = _mm_mul_pd(fscal,dy00);
 314             tz               = _mm_mul_pd(fscal,dz00);
 315
 316             /* Update vectorial force */
 317             fix0             = _mm_add_pd(fix0,tx);
 318             fiy0             = _mm_add_pd(fiy0,ty);
 319             fiz0             = _mm_add_pd(fiz0,tz);
 320
 321             fjx0             = _mm_add_pd(fjx0,tx);
 322             fjy0             = _mm_add_pd(fjy0,ty);
 323             fjz0             = _mm_add_pd(fjz0,tz);
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             r11              = _mm_mul_pd(rsq11,rinv11);
 330
 331             /* Calculate table index by multiplying r with table scale and truncate to integer */
 332             rt               = _mm_mul_pd(r11,vftabscale);
 333             vfitab           = _mm_cvttpd_epi32(rt);
 334             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 335             vfitab           = _mm_slli_epi32(vfitab,2);
 336
 337             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 338             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 339             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 340             GMX_MM_TRANSPOSE2_PD(Y,F);
 341             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 342             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 343             GMX_MM_TRANSPOSE2_PD(G,H);
 344             Heps             = _mm_mul_pd(vfeps,H);
 345             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 346             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 347             velec            = _mm_mul_pd(qq11,VV);
 348             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 349             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velecsum         = _mm_add_pd(velecsum,velec);
 353
 354             fscal            = felec;
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = _mm_mul_pd(fscal,dx11);
 358             ty               = _mm_mul_pd(fscal,dy11);
 359             tz               = _mm_mul_pd(fscal,dz11);
 360
 361             /* Update vectorial force */
 362             fix1             = _mm_add_pd(fix1,tx);
 363             fiy1             = _mm_add_pd(fiy1,ty);
 364             fiz1             = _mm_add_pd(fiz1,tz);
 365
 366             fjx1             = _mm_add_pd(fjx1,tx);
 367             fjy1             = _mm_add_pd(fjy1,ty);
 368             fjz1             = _mm_add_pd(fjz1,tz);
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             r12              = _mm_mul_pd(rsq12,rinv12);
 375
 376             /* Calculate table index by multiplying r with table scale and truncate to integer */
 377             rt               = _mm_mul_pd(r12,vftabscale);
 378             vfitab           = _mm_cvttpd_epi32(rt);
 379             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 380             vfitab           = _mm_slli_epi32(vfitab,2);
 381
 382             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 383             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 384             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 385             GMX_MM_TRANSPOSE2_PD(Y,F);
 386             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 387             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 388             GMX_MM_TRANSPOSE2_PD(G,H);
 389             Heps             = _mm_mul_pd(vfeps,H);
 390             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 391             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 392             velec            = _mm_mul_pd(qq12,VV);
 393             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 394             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velecsum         = _mm_add_pd(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = _mm_mul_pd(fscal,dx12);
 403             ty               = _mm_mul_pd(fscal,dy12);
 404             tz               = _mm_mul_pd(fscal,dz12);
 405
 406             /* Update vectorial force */
 407             fix1             = _mm_add_pd(fix1,tx);
 408             fiy1             = _mm_add_pd(fiy1,ty);
 409             fiz1             = _mm_add_pd(fiz1,tz);
 410
 411             fjx2             = _mm_add_pd(fjx2,tx);
 412             fjy2             = _mm_add_pd(fjy2,ty);
 413             fjz2             = _mm_add_pd(fjz2,tz);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             r13              = _mm_mul_pd(rsq13,rinv13);
 420
 421             /* Calculate table index by multiplying r with table scale and truncate to integer */
 422             rt               = _mm_mul_pd(r13,vftabscale);
 423             vfitab           = _mm_cvttpd_epi32(rt);
 424             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 425             vfitab           = _mm_slli_epi32(vfitab,2);
 426
 427             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 428             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 429             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 430             GMX_MM_TRANSPOSE2_PD(Y,F);
 431             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 432             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 433             GMX_MM_TRANSPOSE2_PD(G,H);
 434             Heps             = _mm_mul_pd(vfeps,H);
 435             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 436             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 437             velec            = _mm_mul_pd(qq13,VV);
 438             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 439             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velecsum         = _mm_add_pd(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm_mul_pd(fscal,dx13);
 448             ty               = _mm_mul_pd(fscal,dy13);
 449             tz               = _mm_mul_pd(fscal,dz13);
 450
 451             /* Update vectorial force */
 452             fix1             = _mm_add_pd(fix1,tx);
 453             fiy1             = _mm_add_pd(fiy1,ty);
 454             fiz1             = _mm_add_pd(fiz1,tz);
 455
 456             fjx3             = _mm_add_pd(fjx3,tx);
 457             fjy3             = _mm_add_pd(fjy3,ty);
 458             fjz3             = _mm_add_pd(fjz3,tz);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             r21              = _mm_mul_pd(rsq21,rinv21);
 465
 466             /* Calculate table index by multiplying r with table scale and truncate to integer */
 467             rt               = _mm_mul_pd(r21,vftabscale);
 468             vfitab           = _mm_cvttpd_epi32(rt);
 469             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 470             vfitab           = _mm_slli_epi32(vfitab,2);
 471
 472             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 473             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 474             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 475             GMX_MM_TRANSPOSE2_PD(Y,F);
 476             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 477             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 478             GMX_MM_TRANSPOSE2_PD(G,H);
 479             Heps             = _mm_mul_pd(vfeps,H);
 480             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 481             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 482             velec            = _mm_mul_pd(qq21,VV);
 483             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 484             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velecsum         = _mm_add_pd(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm_mul_pd(fscal,dx21);
 493             ty               = _mm_mul_pd(fscal,dy21);
 494             tz               = _mm_mul_pd(fscal,dz21);
 495
 496             /* Update vectorial force */
 497             fix2             = _mm_add_pd(fix2,tx);
 498             fiy2             = _mm_add_pd(fiy2,ty);
 499             fiz2             = _mm_add_pd(fiz2,tz);
 500
 501             fjx1             = _mm_add_pd(fjx1,tx);
 502             fjy1             = _mm_add_pd(fjy1,ty);
 503             fjz1             = _mm_add_pd(fjz1,tz);
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             r22              = _mm_mul_pd(rsq22,rinv22);
 510
 511             /* Calculate table index by multiplying r with table scale and truncate to integer */
 512             rt               = _mm_mul_pd(r22,vftabscale);
 513             vfitab           = _mm_cvttpd_epi32(rt);
 514             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 515             vfitab           = _mm_slli_epi32(vfitab,2);
 516
 517             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 518             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 519             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 520             GMX_MM_TRANSPOSE2_PD(Y,F);
 521             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 522             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 523             GMX_MM_TRANSPOSE2_PD(G,H);
 524             Heps             = _mm_mul_pd(vfeps,H);
 525             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 526             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 527             velec            = _mm_mul_pd(qq22,VV);
 528             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 529             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velecsum         = _mm_add_pd(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = _mm_mul_pd(fscal,dx22);
 538             ty               = _mm_mul_pd(fscal,dy22);
 539             tz               = _mm_mul_pd(fscal,dz22);
 540
 541             /* Update vectorial force */
 542             fix2             = _mm_add_pd(fix2,tx);
 543             fiy2             = _mm_add_pd(fiy2,ty);
 544             fiz2             = _mm_add_pd(fiz2,tz);
 545
 546             fjx2             = _mm_add_pd(fjx2,tx);
 547             fjy2             = _mm_add_pd(fjy2,ty);
 548             fjz2             = _mm_add_pd(fjz2,tz);
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             r23              = _mm_mul_pd(rsq23,rinv23);
 555
 556             /* Calculate table index by multiplying r with table scale and truncate to integer */
 557             rt               = _mm_mul_pd(r23,vftabscale);
 558             vfitab           = _mm_cvttpd_epi32(rt);
 559             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 560             vfitab           = _mm_slli_epi32(vfitab,2);
 561
 562             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 563             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 564             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 565             GMX_MM_TRANSPOSE2_PD(Y,F);
 566             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 567             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 568             GMX_MM_TRANSPOSE2_PD(G,H);
 569             Heps             = _mm_mul_pd(vfeps,H);
 570             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 571             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 572             velec            = _mm_mul_pd(qq23,VV);
 573             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 574             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
 575
 576             /* Update potential sum for this i atom from the interaction with this j atom. */
 577             velecsum         = _mm_add_pd(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = _mm_mul_pd(fscal,dx23);
 583             ty               = _mm_mul_pd(fscal,dy23);
 584             tz               = _mm_mul_pd(fscal,dz23);
 585
 586             /* Update vectorial force */
 587             fix2             = _mm_add_pd(fix2,tx);
 588             fiy2             = _mm_add_pd(fiy2,ty);
 589             fiz2             = _mm_add_pd(fiz2,tz);
 590
 591             fjx3             = _mm_add_pd(fjx3,tx);
 592             fjy3             = _mm_add_pd(fjy3,ty);
 593             fjz3             = _mm_add_pd(fjz3,tz);
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             r31              = _mm_mul_pd(rsq31,rinv31);
 600
 601             /* Calculate table index by multiplying r with table scale and truncate to integer */
 602             rt               = _mm_mul_pd(r31,vftabscale);
 603             vfitab           = _mm_cvttpd_epi32(rt);
 604             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 605             vfitab           = _mm_slli_epi32(vfitab,2);
 606
 607             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 608             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 609             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 610             GMX_MM_TRANSPOSE2_PD(Y,F);
 611             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 612             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 613             GMX_MM_TRANSPOSE2_PD(G,H);
 614             Heps             = _mm_mul_pd(vfeps,H);
 615             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 616             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 617             velec            = _mm_mul_pd(qq31,VV);
 618             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 619             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
 620
 621             /* Update potential sum for this i atom from the interaction with this j atom. */
 622             velecsum         = _mm_add_pd(velecsum,velec);
 623
 624             fscal            = felec;
 625
 626             /* Calculate temporary vectorial force */
 627             tx               = _mm_mul_pd(fscal,dx31);
 628             ty               = _mm_mul_pd(fscal,dy31);
 629             tz               = _mm_mul_pd(fscal,dz31);
 630
 631             /* Update vectorial force */
 632             fix3             = _mm_add_pd(fix3,tx);
 633             fiy3             = _mm_add_pd(fiy3,ty);
 634             fiz3             = _mm_add_pd(fiz3,tz);
 635
 636             fjx1             = _mm_add_pd(fjx1,tx);
 637             fjy1             = _mm_add_pd(fjy1,ty);
 638             fjz1             = _mm_add_pd(fjz1,tz);
 639
 640             /**************************
 641              * CALCULATE INTERACTIONS *
 642              **************************/
 643
 644             r32              = _mm_mul_pd(rsq32,rinv32);
 645
 646             /* Calculate table index by multiplying r with table scale and truncate to integer */
 647             rt               = _mm_mul_pd(r32,vftabscale);
 648             vfitab           = _mm_cvttpd_epi32(rt);
 649             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 650             vfitab           = _mm_slli_epi32(vfitab,2);
 651
 652             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 653             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 654             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 655             GMX_MM_TRANSPOSE2_PD(Y,F);
 656             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 657             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 658             GMX_MM_TRANSPOSE2_PD(G,H);
 659             Heps             = _mm_mul_pd(vfeps,H);
 660             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 661             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 662             velec            = _mm_mul_pd(qq32,VV);
 663             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 664             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
 665
 666             /* Update potential sum for this i atom from the interaction with this j atom. */
 667             velecsum         = _mm_add_pd(velecsum,velec);
 668
 669             fscal            = felec;
 670
 671             /* Calculate temporary vectorial force */
 672             tx               = _mm_mul_pd(fscal,dx32);
 673             ty               = _mm_mul_pd(fscal,dy32);
 674             tz               = _mm_mul_pd(fscal,dz32);
 675
 676             /* Update vectorial force */
 677             fix3             = _mm_add_pd(fix3,tx);
 678             fiy3             = _mm_add_pd(fiy3,ty);
 679             fiz3             = _mm_add_pd(fiz3,tz);
 680
 681             fjx2             = _mm_add_pd(fjx2,tx);
 682             fjy2             = _mm_add_pd(fjy2,ty);
 683             fjz2             = _mm_add_pd(fjz2,tz);
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             r33              = _mm_mul_pd(rsq33,rinv33);
 690
 691             /* Calculate table index by multiplying r with table scale and truncate to integer */
 692             rt               = _mm_mul_pd(r33,vftabscale);
 693             vfitab           = _mm_cvttpd_epi32(rt);
 694             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 695             vfitab           = _mm_slli_epi32(vfitab,2);
 696
 697             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 698             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 699             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 700             GMX_MM_TRANSPOSE2_PD(Y,F);
 701             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 702             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 703             GMX_MM_TRANSPOSE2_PD(G,H);
 704             Heps             = _mm_mul_pd(vfeps,H);
 705             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 706             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 707             velec            = _mm_mul_pd(qq33,VV);
 708             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 709             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
 710
 711             /* Update potential sum for this i atom from the interaction with this j atom. */
 712             velecsum         = _mm_add_pd(velecsum,velec);
 713
 714             fscal            = felec;
 715
 716             /* Calculate temporary vectorial force */
 717             tx               = _mm_mul_pd(fscal,dx33);
 718             ty               = _mm_mul_pd(fscal,dy33);
 719             tz               = _mm_mul_pd(fscal,dz33);
 720
 721             /* Update vectorial force */
 722             fix3             = _mm_add_pd(fix3,tx);
 723             fiy3             = _mm_add_pd(fiy3,ty);
 724             fiz3             = _mm_add_pd(fiz3,tz);
 725
 726             fjx3             = _mm_add_pd(fjx3,tx);
 727             fjy3             = _mm_add_pd(fjy3,ty);
 728             fjz3             = _mm_add_pd(fjz3,tz);
 729
 730             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 731
 732             /* Inner loop uses 422 flops */
 733         }
 734
 735         if(jidx<j_index_end)
 736         {
 737
 738             jnrA             = jjnr[jidx];
 739             j_coord_offsetA  = DIM*jnrA;
 740
 741             /* load j atom coordinates */
 742             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 743                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 744                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 745
 746             /* Calculate displacement vector */
 747             dx00             = _mm_sub_pd(ix0,jx0);
 748             dy00             = _mm_sub_pd(iy0,jy0);
 749             dz00             = _mm_sub_pd(iz0,jz0);
 750             dx11             = _mm_sub_pd(ix1,jx1);
 751             dy11             = _mm_sub_pd(iy1,jy1);
 752             dz11             = _mm_sub_pd(iz1,jz1);
 753             dx12             = _mm_sub_pd(ix1,jx2);
 754             dy12             = _mm_sub_pd(iy1,jy2);
 755             dz12             = _mm_sub_pd(iz1,jz2);
 756             dx13             = _mm_sub_pd(ix1,jx3);
 757             dy13             = _mm_sub_pd(iy1,jy3);
 758             dz13             = _mm_sub_pd(iz1,jz3);
 759             dx21             = _mm_sub_pd(ix2,jx1);
 760             dy21             = _mm_sub_pd(iy2,jy1);
 761             dz21             = _mm_sub_pd(iz2,jz1);
 762             dx22             = _mm_sub_pd(ix2,jx2);
 763             dy22             = _mm_sub_pd(iy2,jy2);
 764             dz22             = _mm_sub_pd(iz2,jz2);
 765             dx23             = _mm_sub_pd(ix2,jx3);
 766             dy23             = _mm_sub_pd(iy2,jy3);
 767             dz23             = _mm_sub_pd(iz2,jz3);
 768             dx31             = _mm_sub_pd(ix3,jx1);
 769             dy31             = _mm_sub_pd(iy3,jy1);
 770             dz31             = _mm_sub_pd(iz3,jz1);
 771             dx32             = _mm_sub_pd(ix3,jx2);
 772             dy32             = _mm_sub_pd(iy3,jy2);
 773             dz32             = _mm_sub_pd(iz3,jz2);
 774             dx33             = _mm_sub_pd(ix3,jx3);
 775             dy33             = _mm_sub_pd(iy3,jy3);
 776             dz33             = _mm_sub_pd(iz3,jz3);
 777
 778             /* Calculate squared distance and things based on it */
 779             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 780             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 781             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 782             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 783             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 784             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 785             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 786             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 787             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 788             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 789
 790             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 791             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 792             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 793             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 794             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 795             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 796             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 797             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 798             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 799
 800             rinvsq00         = gmx_mm_inv_pd(rsq00);
 801
 802             fjx0             = _mm_setzero_pd();
 803             fjy0             = _mm_setzero_pd();
 804             fjz0             = _mm_setzero_pd();
 805             fjx1             = _mm_setzero_pd();
 806             fjy1             = _mm_setzero_pd();
 807             fjz1             = _mm_setzero_pd();
 808             fjx2             = _mm_setzero_pd();
 809             fjy2             = _mm_setzero_pd();
 810             fjz2             = _mm_setzero_pd();
 811             fjx3             = _mm_setzero_pd();
 812             fjy3             = _mm_setzero_pd();
 813             fjz3             = _mm_setzero_pd();
 814
 815             /**************************
 816              * CALCULATE INTERACTIONS *
 817              **************************/
 818
 819             /* LENNARD-JONES DISPERSION/REPULSION */
 820
 821             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 822             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 823             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 824             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 825             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 826
 827             /* Update potential sum for this i atom from the interaction with this j atom. */
 828             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 829             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 830
 831             fscal            = fvdw;
 832
 833             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_pd(fscal,dx00);
 837             ty               = _mm_mul_pd(fscal,dy00);
 838             tz               = _mm_mul_pd(fscal,dz00);
 839
 840             /* Update vectorial force */
 841             fix0             = _mm_add_pd(fix0,tx);
 842             fiy0             = _mm_add_pd(fiy0,ty);
 843             fiz0             = _mm_add_pd(fiz0,tz);
 844
 845             fjx0             = _mm_add_pd(fjx0,tx);
 846             fjy0             = _mm_add_pd(fjy0,ty);
 847             fjz0             = _mm_add_pd(fjz0,tz);
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             r11              = _mm_mul_pd(rsq11,rinv11);
 854
 855             /* Calculate table index by multiplying r with table scale and truncate to integer */
 856             rt               = _mm_mul_pd(r11,vftabscale);
 857             vfitab           = _mm_cvttpd_epi32(rt);
 858             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 859             vfitab           = _mm_slli_epi32(vfitab,2);
 860
 861             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 862             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 863             F                = _mm_setzero_pd();
 864             GMX_MM_TRANSPOSE2_PD(Y,F);
 865             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 866             H                = _mm_setzero_pd();
 867             GMX_MM_TRANSPOSE2_PD(G,H);
 868             Heps             = _mm_mul_pd(vfeps,H);
 869             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 870             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 871             velec            = _mm_mul_pd(qq11,VV);
 872             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 873             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 874
 875             /* Update potential sum for this i atom from the interaction with this j atom. */
 876             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 877             velecsum         = _mm_add_pd(velecsum,velec);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = _mm_mul_pd(fscal,dx11);
 885             ty               = _mm_mul_pd(fscal,dy11);
 886             tz               = _mm_mul_pd(fscal,dz11);
 887
 888             /* Update vectorial force */
 889             fix1             = _mm_add_pd(fix1,tx);
 890             fiy1             = _mm_add_pd(fiy1,ty);
 891             fiz1             = _mm_add_pd(fiz1,tz);
 892
 893             fjx1             = _mm_add_pd(fjx1,tx);
 894             fjy1             = _mm_add_pd(fjy1,ty);
 895             fjz1             = _mm_add_pd(fjz1,tz);
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             r12              = _mm_mul_pd(rsq12,rinv12);
 902
 903             /* Calculate table index by multiplying r with table scale and truncate to integer */
 904             rt               = _mm_mul_pd(r12,vftabscale);
 905             vfitab           = _mm_cvttpd_epi32(rt);
 906             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 907             vfitab           = _mm_slli_epi32(vfitab,2);
 908
 909             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 910             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 911             F                = _mm_setzero_pd();
 912             GMX_MM_TRANSPOSE2_PD(Y,F);
 913             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 914             H                = _mm_setzero_pd();
 915             GMX_MM_TRANSPOSE2_PD(G,H);
 916             Heps             = _mm_mul_pd(vfeps,H);
 917             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 918             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 919             velec            = _mm_mul_pd(qq12,VV);
 920             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 921             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 922
 923             /* Update potential sum for this i atom from the interaction with this j atom. */
 924             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 925             velecsum         = _mm_add_pd(velecsum,velec);
 926
 927             fscal            = felec;
 928
 929             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = _mm_mul_pd(fscal,dx12);
 933             ty               = _mm_mul_pd(fscal,dy12);
 934             tz               = _mm_mul_pd(fscal,dz12);
 935
 936             /* Update vectorial force */
 937             fix1             = _mm_add_pd(fix1,tx);
 938             fiy1             = _mm_add_pd(fiy1,ty);
 939             fiz1             = _mm_add_pd(fiz1,tz);
 940
 941             fjx2             = _mm_add_pd(fjx2,tx);
 942             fjy2             = _mm_add_pd(fjy2,ty);
 943             fjz2             = _mm_add_pd(fjz2,tz);
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             r13              = _mm_mul_pd(rsq13,rinv13);
 950
 951             /* Calculate table index by multiplying r with table scale and truncate to integer */
 952             rt               = _mm_mul_pd(r13,vftabscale);
 953             vfitab           = _mm_cvttpd_epi32(rt);
 954             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 955             vfitab           = _mm_slli_epi32(vfitab,2);
 956
 957             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 958             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 959             F                = _mm_setzero_pd();
 960             GMX_MM_TRANSPOSE2_PD(Y,F);
 961             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 962             H                = _mm_setzero_pd();
 963             GMX_MM_TRANSPOSE2_PD(G,H);
 964             Heps             = _mm_mul_pd(vfeps,H);
 965             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 966             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 967             velec            = _mm_mul_pd(qq13,VV);
 968             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 969             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
 970
 971             /* Update potential sum for this i atom from the interaction with this j atom. */
 972             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 973             velecsum         = _mm_add_pd(velecsum,velec);
 974
 975             fscal            = felec;
 976
 977             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 978
 979             /* Calculate temporary vectorial force */
 980             tx               = _mm_mul_pd(fscal,dx13);
 981             ty               = _mm_mul_pd(fscal,dy13);
 982             tz               = _mm_mul_pd(fscal,dz13);
 983
 984             /* Update vectorial force */
 985             fix1             = _mm_add_pd(fix1,tx);
 986             fiy1             = _mm_add_pd(fiy1,ty);
 987             fiz1             = _mm_add_pd(fiz1,tz);
 988
 989             fjx3             = _mm_add_pd(fjx3,tx);
 990             fjy3             = _mm_add_pd(fjy3,ty);
 991             fjz3             = _mm_add_pd(fjz3,tz);
 992
 993             /**************************
 994              * CALCULATE INTERACTIONS *
 995              **************************/
 996
 997             r21              = _mm_mul_pd(rsq21,rinv21);
 998
 999             /* Calculate table index by multiplying r with table scale and truncate to integer */
1000             rt               = _mm_mul_pd(r21,vftabscale);
1001             vfitab           = _mm_cvttpd_epi32(rt);
1002             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1003             vfitab           = _mm_slli_epi32(vfitab,2);
1004
1005             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1007             F                = _mm_setzero_pd();
1008             GMX_MM_TRANSPOSE2_PD(Y,F);
1009             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1010             H                = _mm_setzero_pd();
1011             GMX_MM_TRANSPOSE2_PD(G,H);
1012             Heps             = _mm_mul_pd(vfeps,H);
1013             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1014             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1015             velec            = _mm_mul_pd(qq21,VV);
1016             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1017             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1018
1019             /* Update potential sum for this i atom from the interaction with this j atom. */
1020             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1021             velecsum         = _mm_add_pd(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1026
1027             /* Calculate temporary vectorial force */
1028             tx               = _mm_mul_pd(fscal,dx21);
1029             ty               = _mm_mul_pd(fscal,dy21);
1030             tz               = _mm_mul_pd(fscal,dz21);
1031
1032             /* Update vectorial force */
1033             fix2             = _mm_add_pd(fix2,tx);
1034             fiy2             = _mm_add_pd(fiy2,ty);
1035             fiz2             = _mm_add_pd(fiz2,tz);
1036
1037             fjx1             = _mm_add_pd(fjx1,tx);
1038             fjy1             = _mm_add_pd(fjy1,ty);
1039             fjz1             = _mm_add_pd(fjz1,tz);
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             r22              = _mm_mul_pd(rsq22,rinv22);
1046
1047             /* Calculate table index by multiplying r with table scale and truncate to integer */
1048             rt               = _mm_mul_pd(r22,vftabscale);
1049             vfitab           = _mm_cvttpd_epi32(rt);
1050             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1051             vfitab           = _mm_slli_epi32(vfitab,2);
1052
1053             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1054             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1055             F                = _mm_setzero_pd();
1056             GMX_MM_TRANSPOSE2_PD(Y,F);
1057             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1058             H                = _mm_setzero_pd();
1059             GMX_MM_TRANSPOSE2_PD(G,H);
1060             Heps             = _mm_mul_pd(vfeps,H);
1061             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1062             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1063             velec            = _mm_mul_pd(qq22,VV);
1064             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1065             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1066
1067             /* Update potential sum for this i atom from the interaction with this j atom. */
1068             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1069             velecsum         = _mm_add_pd(velecsum,velec);
1070
1071             fscal            = felec;
1072
1073             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm_mul_pd(fscal,dx22);
1077             ty               = _mm_mul_pd(fscal,dy22);
1078             tz               = _mm_mul_pd(fscal,dz22);
1079
1080             /* Update vectorial force */
1081             fix2             = _mm_add_pd(fix2,tx);
1082             fiy2             = _mm_add_pd(fiy2,ty);
1083             fiz2             = _mm_add_pd(fiz2,tz);
1084
1085             fjx2             = _mm_add_pd(fjx2,tx);
1086             fjy2             = _mm_add_pd(fjy2,ty);
1087             fjz2             = _mm_add_pd(fjz2,tz);
1088
1089             /**************************
1090              * CALCULATE INTERACTIONS *
1091              **************************/
1092
1093             r23              = _mm_mul_pd(rsq23,rinv23);
1094
1095             /* Calculate table index by multiplying r with table scale and truncate to integer */
1096             rt               = _mm_mul_pd(r23,vftabscale);
1097             vfitab           = _mm_cvttpd_epi32(rt);
1098             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1099             vfitab           = _mm_slli_epi32(vfitab,2);
1100
1101             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1102             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1103             F                = _mm_setzero_pd();
1104             GMX_MM_TRANSPOSE2_PD(Y,F);
1105             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1106             H                = _mm_setzero_pd();
1107             GMX_MM_TRANSPOSE2_PD(G,H);
1108             Heps             = _mm_mul_pd(vfeps,H);
1109             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1110             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1111             velec            = _mm_mul_pd(qq23,VV);
1112             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1113             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1114
1115             /* Update potential sum for this i atom from the interaction with this j atom. */
1116             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1117             velecsum         = _mm_add_pd(velecsum,velec);
1118
1119             fscal            = felec;
1120
1121             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122
1123             /* Calculate temporary vectorial force */
1124             tx               = _mm_mul_pd(fscal,dx23);
1125             ty               = _mm_mul_pd(fscal,dy23);
1126             tz               = _mm_mul_pd(fscal,dz23);
1127
1128             /* Update vectorial force */
1129             fix2             = _mm_add_pd(fix2,tx);
1130             fiy2             = _mm_add_pd(fiy2,ty);
1131             fiz2             = _mm_add_pd(fiz2,tz);
1132
1133             fjx3             = _mm_add_pd(fjx3,tx);
1134             fjy3             = _mm_add_pd(fjy3,ty);
1135             fjz3             = _mm_add_pd(fjz3,tz);
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             r31              = _mm_mul_pd(rsq31,rinv31);
1142
1143             /* Calculate table index by multiplying r with table scale and truncate to integer */
1144             rt               = _mm_mul_pd(r31,vftabscale);
1145             vfitab           = _mm_cvttpd_epi32(rt);
1146             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1147             vfitab           = _mm_slli_epi32(vfitab,2);
1148
1149             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1150             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1151             F                = _mm_setzero_pd();
1152             GMX_MM_TRANSPOSE2_PD(Y,F);
1153             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1154             H                = _mm_setzero_pd();
1155             GMX_MM_TRANSPOSE2_PD(G,H);
1156             Heps             = _mm_mul_pd(vfeps,H);
1157             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1158             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1159             velec            = _mm_mul_pd(qq31,VV);
1160             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1161             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1162
1163             /* Update potential sum for this i atom from the interaction with this j atom. */
1164             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1165             velecsum         = _mm_add_pd(velecsum,velec);
1166
1167             fscal            = felec;
1168
1169             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm_mul_pd(fscal,dx31);
1173             ty               = _mm_mul_pd(fscal,dy31);
1174             tz               = _mm_mul_pd(fscal,dz31);
1175
1176             /* Update vectorial force */
1177             fix3             = _mm_add_pd(fix3,tx);
1178             fiy3             = _mm_add_pd(fiy3,ty);
1179             fiz3             = _mm_add_pd(fiz3,tz);
1180
1181             fjx1             = _mm_add_pd(fjx1,tx);
1182             fjy1             = _mm_add_pd(fjy1,ty);
1183             fjz1             = _mm_add_pd(fjz1,tz);
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             r32              = _mm_mul_pd(rsq32,rinv32);
1190
1191             /* Calculate table index by multiplying r with table scale and truncate to integer */
1192             rt               = _mm_mul_pd(r32,vftabscale);
1193             vfitab           = _mm_cvttpd_epi32(rt);
1194             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1195             vfitab           = _mm_slli_epi32(vfitab,2);
1196
1197             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1198             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1199             F                = _mm_setzero_pd();
1200             GMX_MM_TRANSPOSE2_PD(Y,F);
1201             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1202             H                = _mm_setzero_pd();
1203             GMX_MM_TRANSPOSE2_PD(G,H);
1204             Heps             = _mm_mul_pd(vfeps,H);
1205             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1206             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1207             velec            = _mm_mul_pd(qq32,VV);
1208             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1209             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1210
1211             /* Update potential sum for this i atom from the interaction with this j atom. */
1212             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1213             velecsum         = _mm_add_pd(velecsum,velec);
1214
1215             fscal            = felec;
1216
1217             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1218
1219             /* Calculate temporary vectorial force */
1220             tx               = _mm_mul_pd(fscal,dx32);
1221             ty               = _mm_mul_pd(fscal,dy32);
1222             tz               = _mm_mul_pd(fscal,dz32);
1223
1224             /* Update vectorial force */
1225             fix3             = _mm_add_pd(fix3,tx);
1226             fiy3             = _mm_add_pd(fiy3,ty);
1227             fiz3             = _mm_add_pd(fiz3,tz);
1228
1229             fjx2             = _mm_add_pd(fjx2,tx);
1230             fjy2             = _mm_add_pd(fjy2,ty);
1231             fjz2             = _mm_add_pd(fjz2,tz);
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             r33              = _mm_mul_pd(rsq33,rinv33);
1238
1239             /* Calculate table index by multiplying r with table scale and truncate to integer */
1240             rt               = _mm_mul_pd(r33,vftabscale);
1241             vfitab           = _mm_cvttpd_epi32(rt);
1242             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1243             vfitab           = _mm_slli_epi32(vfitab,2);
1244
1245             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1246             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1247             F                = _mm_setzero_pd();
1248             GMX_MM_TRANSPOSE2_PD(Y,F);
1249             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1250             H                = _mm_setzero_pd();
1251             GMX_MM_TRANSPOSE2_PD(G,H);
1252             Heps             = _mm_mul_pd(vfeps,H);
1253             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1254             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1255             velec            = _mm_mul_pd(qq33,VV);
1256             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1257             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1258
1259             /* Update potential sum for this i atom from the interaction with this j atom. */
1260             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1261             velecsum         = _mm_add_pd(velecsum,velec);
1262
1263             fscal            = felec;
1264
1265             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1266
1267             /* Calculate temporary vectorial force */
1268             tx               = _mm_mul_pd(fscal,dx33);
1269             ty               = _mm_mul_pd(fscal,dy33);
1270             tz               = _mm_mul_pd(fscal,dz33);
1271
1272             /* Update vectorial force */
1273             fix3             = _mm_add_pd(fix3,tx);
1274             fiy3             = _mm_add_pd(fiy3,ty);
1275             fiz3             = _mm_add_pd(fiz3,tz);
1276
1277             fjx3             = _mm_add_pd(fjx3,tx);
1278             fjy3             = _mm_add_pd(fjy3,ty);
1279             fjz3             = _mm_add_pd(fjz3,tz);
1280
1281             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1282
1283             /* Inner loop uses 422 flops */
1284         }
1285
1286         /* End of innermost loop */
1287
1288         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1289                                               f+i_coord_offset,fshift+i_shift_offset);
1290
1291         ggid                        = gid[iidx];
1292         /* Update potential energies */
1293         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1294         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1295
1296         /* Increment number of inner iterations */
1297         inneriter                  += j_index_end - j_index_start;
1298
1299         /* Outer loop uses 26 flops */
1300     }
1301
1302     /* Increment number of outer iterations */
1303     outeriter        += nri;
1304
1305     /* Update outer/inner flops */
1306
1307     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*422);
1308 }
1309 /*
1310  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_double
1311  * Electrostatics interaction: CubicSplineTable
1312  * VdW interaction:            LennardJones
1313  * Geometry:                   Water4-Water4
1314  * Calculate force/pot:        Force
1315  */
1316 void
1317 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_double
1318                     (t_nblist                    * gmx_restrict       nlist,
1319                      rvec                        * gmx_restrict          xx,
1320                      rvec                        * gmx_restrict          ff,
1321                      t_forcerec                  * gmx_restrict          fr,
1322                      t_mdatoms                   * gmx_restrict     mdatoms,
1323                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1324                      t_nrnb                      * gmx_restrict        nrnb)
1325 {
1326     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1327      * just 0 for non-waters.
1328      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1329      * jnr indices corresponding to data put in the four positions in the SIMD register.
1330      */
1331     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1332     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1333     int              jnrA,jnrB;
1334     int              j_coord_offsetA,j_coord_offsetB;
1335     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1336     real             rcutoff_scalar;
1337     real             *shiftvec,*fshift,*x,*f;
1338     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1339     int              vdwioffset0;
1340     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1341     int              vdwioffset1;
1342     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1343     int              vdwioffset2;
1344     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1345     int              vdwioffset3;
1346     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1347     int              vdwjidx0A,vdwjidx0B;
1348     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1349     int              vdwjidx1A,vdwjidx1B;
1350     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1351     int              vdwjidx2A,vdwjidx2B;
1352     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1353     int              vdwjidx3A,vdwjidx3B;
1354     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1355     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1356     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1357     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1358     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1359     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1360     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1361     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1362     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1363     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1364     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1365     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1366     real             *charge;
1367     int              nvdwtype;
1368     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1369     int              *vdwtype;
1370     real             *vdwparam;
1371     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1372     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1373     __m128i          vfitab;
1374     __m128i          ifour       = _mm_set1_epi32(4);
1375     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1376     real             *vftab;
1377     __m128d          dummy_mask,cutoff_mask;
1378     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1379     __m128d          one     = _mm_set1_pd(1.0);
1380     __m128d          two     = _mm_set1_pd(2.0);
1381     x                = xx[0];
1382     f                = ff[0];
1383
1384     nri              = nlist->nri;
1385     iinr             = nlist->iinr;
1386     jindex           = nlist->jindex;
1387     jjnr             = nlist->jjnr;
1388     shiftidx         = nlist->shift;
1389     gid              = nlist->gid;
1390     shiftvec         = fr->shift_vec[0];
1391     fshift           = fr->fshift[0];
1392     facel            = _mm_set1_pd(fr->epsfac);
1393     charge           = mdatoms->chargeA;
1394     nvdwtype         = fr->ntype;
1395     vdwparam         = fr->nbfp;
1396     vdwtype          = mdatoms->typeA;
1397
1398     vftab            = kernel_data->table_elec->data;
1399     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
1400
1401     /* Setup water-specific parameters */
1402     inr              = nlist->iinr[0];
1403     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1404     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1405     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1406     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1407
1408     jq1              = _mm_set1_pd(charge[inr+1]);
1409     jq2              = _mm_set1_pd(charge[inr+2]);
1410     jq3              = _mm_set1_pd(charge[inr+3]);
1411     vdwjidx0A        = 2*vdwtype[inr+0];
1412     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1413     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1414     qq11             = _mm_mul_pd(iq1,jq1);
1415     qq12             = _mm_mul_pd(iq1,jq2);
1416     qq13             = _mm_mul_pd(iq1,jq3);
1417     qq21             = _mm_mul_pd(iq2,jq1);
1418     qq22             = _mm_mul_pd(iq2,jq2);
1419     qq23             = _mm_mul_pd(iq2,jq3);
1420     qq31             = _mm_mul_pd(iq3,jq1);
1421     qq32             = _mm_mul_pd(iq3,jq2);
1422     qq33             = _mm_mul_pd(iq3,jq3);
1423
1424     /* Avoid stupid compiler warnings */
1425     jnrA = jnrB = 0;
1426     j_coord_offsetA = 0;
1427     j_coord_offsetB = 0;
1428
1429     outeriter        = 0;
1430     inneriter        = 0;
1431
1432     /* Start outer loop over neighborlists */
1433     for(iidx=0; iidx<nri; iidx++)
1434     {
1435         /* Load shift vector for this list */
1436         i_shift_offset   = DIM*shiftidx[iidx];
1437
1438         /* Load limits for loop over neighbors */
1439         j_index_start    = jindex[iidx];
1440         j_index_end      = jindex[iidx+1];
1441
1442         /* Get outer coordinate index */
1443         inr              = iinr[iidx];
1444         i_coord_offset   = DIM*inr;
1445
1446         /* Load i particle coords and add shift vector */
1447         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1448                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1449
1450         fix0             = _mm_setzero_pd();
1451         fiy0             = _mm_setzero_pd();
1452         fiz0             = _mm_setzero_pd();
1453         fix1             = _mm_setzero_pd();
1454         fiy1             = _mm_setzero_pd();
1455         fiz1             = _mm_setzero_pd();
1456         fix2             = _mm_setzero_pd();
1457         fiy2             = _mm_setzero_pd();
1458         fiz2             = _mm_setzero_pd();
1459         fix3             = _mm_setzero_pd();
1460         fiy3             = _mm_setzero_pd();
1461         fiz3             = _mm_setzero_pd();
1462
1463         /* Start inner kernel loop */
1464         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1465         {
1466
1467             /* Get j neighbor index, and coordinate index */
1468             jnrA             = jjnr[jidx];
1469             jnrB             = jjnr[jidx+1];
1470             j_coord_offsetA  = DIM*jnrA;
1471             j_coord_offsetB  = DIM*jnrB;
1472
1473             /* load j atom coordinates */
1474             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1475                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1476                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1477
1478             /* Calculate displacement vector */
1479             dx00             = _mm_sub_pd(ix0,jx0);
1480             dy00             = _mm_sub_pd(iy0,jy0);
1481             dz00             = _mm_sub_pd(iz0,jz0);
1482             dx11             = _mm_sub_pd(ix1,jx1);
1483             dy11             = _mm_sub_pd(iy1,jy1);
1484             dz11             = _mm_sub_pd(iz1,jz1);
1485             dx12             = _mm_sub_pd(ix1,jx2);
1486             dy12             = _mm_sub_pd(iy1,jy2);
1487             dz12             = _mm_sub_pd(iz1,jz2);
1488             dx13             = _mm_sub_pd(ix1,jx3);
1489             dy13             = _mm_sub_pd(iy1,jy3);
1490             dz13             = _mm_sub_pd(iz1,jz3);
1491             dx21             = _mm_sub_pd(ix2,jx1);
1492             dy21             = _mm_sub_pd(iy2,jy1);
1493             dz21             = _mm_sub_pd(iz2,jz1);
1494             dx22             = _mm_sub_pd(ix2,jx2);
1495             dy22             = _mm_sub_pd(iy2,jy2);
1496             dz22             = _mm_sub_pd(iz2,jz2);
1497             dx23             = _mm_sub_pd(ix2,jx3);
1498             dy23             = _mm_sub_pd(iy2,jy3);
1499             dz23             = _mm_sub_pd(iz2,jz3);
1500             dx31             = _mm_sub_pd(ix3,jx1);
1501             dy31             = _mm_sub_pd(iy3,jy1);
1502             dz31             = _mm_sub_pd(iz3,jz1);
1503             dx32             = _mm_sub_pd(ix3,jx2);
1504             dy32             = _mm_sub_pd(iy3,jy2);
1505             dz32             = _mm_sub_pd(iz3,jz2);
1506             dx33             = _mm_sub_pd(ix3,jx3);
1507             dy33             = _mm_sub_pd(iy3,jy3);
1508             dz33             = _mm_sub_pd(iz3,jz3);
1509
1510             /* Calculate squared distance and things based on it */
1511             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1512             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1513             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1514             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1515             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1516             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1517             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1518             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1519             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1520             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1521
1522             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1523             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1524             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1525             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1526             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1527             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1528             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1529             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1530             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1531
1532             rinvsq00         = gmx_mm_inv_pd(rsq00);
1533
1534             fjx0             = _mm_setzero_pd();
1535             fjy0             = _mm_setzero_pd();
1536             fjz0             = _mm_setzero_pd();
1537             fjx1             = _mm_setzero_pd();
1538             fjy1             = _mm_setzero_pd();
1539             fjz1             = _mm_setzero_pd();
1540             fjx2             = _mm_setzero_pd();
1541             fjy2             = _mm_setzero_pd();
1542             fjz2             = _mm_setzero_pd();
1543             fjx3             = _mm_setzero_pd();
1544             fjy3             = _mm_setzero_pd();
1545             fjz3             = _mm_setzero_pd();
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             /* LENNARD-JONES DISPERSION/REPULSION */
1552
1553             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1554             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1555
1556             fscal            = fvdw;
1557
1558             /* Calculate temporary vectorial force */
1559             tx               = _mm_mul_pd(fscal,dx00);
1560             ty               = _mm_mul_pd(fscal,dy00);
1561             tz               = _mm_mul_pd(fscal,dz00);
1562
1563             /* Update vectorial force */
1564             fix0             = _mm_add_pd(fix0,tx);
1565             fiy0             = _mm_add_pd(fiy0,ty);
1566             fiz0             = _mm_add_pd(fiz0,tz);
1567
1568             fjx0             = _mm_add_pd(fjx0,tx);
1569             fjy0             = _mm_add_pd(fjy0,ty);
1570             fjz0             = _mm_add_pd(fjz0,tz);
1571
1572             /**************************
1573              * CALCULATE INTERACTIONS *
1574              **************************/
1575
1576             r11              = _mm_mul_pd(rsq11,rinv11);
1577
1578             /* Calculate table index by multiplying r with table scale and truncate to integer */
1579             rt               = _mm_mul_pd(r11,vftabscale);
1580             vfitab           = _mm_cvttpd_epi32(rt);
1581             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1582             vfitab           = _mm_slli_epi32(vfitab,2);
1583
1584             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1585             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1586             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1587             GMX_MM_TRANSPOSE2_PD(Y,F);
1588             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1589             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1590             GMX_MM_TRANSPOSE2_PD(G,H);
1591             Heps             = _mm_mul_pd(vfeps,H);
1592             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1593             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1594             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1595
1596             fscal            = felec;
1597
1598             /* Calculate temporary vectorial force */
1599             tx               = _mm_mul_pd(fscal,dx11);
1600             ty               = _mm_mul_pd(fscal,dy11);
1601             tz               = _mm_mul_pd(fscal,dz11);
1602
1603             /* Update vectorial force */
1604             fix1             = _mm_add_pd(fix1,tx);
1605             fiy1             = _mm_add_pd(fiy1,ty);
1606             fiz1             = _mm_add_pd(fiz1,tz);
1607
1608             fjx1             = _mm_add_pd(fjx1,tx);
1609             fjy1             = _mm_add_pd(fjy1,ty);
1610             fjz1             = _mm_add_pd(fjz1,tz);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             r12              = _mm_mul_pd(rsq12,rinv12);
1617
1618             /* Calculate table index by multiplying r with table scale and truncate to integer */
1619             rt               = _mm_mul_pd(r12,vftabscale);
1620             vfitab           = _mm_cvttpd_epi32(rt);
1621             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1622             vfitab           = _mm_slli_epi32(vfitab,2);
1623
1624             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1625             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1626             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1627             GMX_MM_TRANSPOSE2_PD(Y,F);
1628             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1629             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1630             GMX_MM_TRANSPOSE2_PD(G,H);
1631             Heps             = _mm_mul_pd(vfeps,H);
1632             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1633             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1634             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1635
1636             fscal            = felec;
1637
1638             /* Calculate temporary vectorial force */
1639             tx               = _mm_mul_pd(fscal,dx12);
1640             ty               = _mm_mul_pd(fscal,dy12);
1641             tz               = _mm_mul_pd(fscal,dz12);
1642
1643             /* Update vectorial force */
1644             fix1             = _mm_add_pd(fix1,tx);
1645             fiy1             = _mm_add_pd(fiy1,ty);
1646             fiz1             = _mm_add_pd(fiz1,tz);
1647
1648             fjx2             = _mm_add_pd(fjx2,tx);
1649             fjy2             = _mm_add_pd(fjy2,ty);
1650             fjz2             = _mm_add_pd(fjz2,tz);
1651
1652             /**************************
1653              * CALCULATE INTERACTIONS *
1654              **************************/
1655
1656             r13              = _mm_mul_pd(rsq13,rinv13);
1657
1658             /* Calculate table index by multiplying r with table scale and truncate to integer */
1659             rt               = _mm_mul_pd(r13,vftabscale);
1660             vfitab           = _mm_cvttpd_epi32(rt);
1661             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1662             vfitab           = _mm_slli_epi32(vfitab,2);
1663
1664             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1665             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1666             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1667             GMX_MM_TRANSPOSE2_PD(Y,F);
1668             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1669             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1670             GMX_MM_TRANSPOSE2_PD(G,H);
1671             Heps             = _mm_mul_pd(vfeps,H);
1672             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1673             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1674             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1675
1676             fscal            = felec;
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm_mul_pd(fscal,dx13);
1680             ty               = _mm_mul_pd(fscal,dy13);
1681             tz               = _mm_mul_pd(fscal,dz13);
1682
1683             /* Update vectorial force */
1684             fix1             = _mm_add_pd(fix1,tx);
1685             fiy1             = _mm_add_pd(fiy1,ty);
1686             fiz1             = _mm_add_pd(fiz1,tz);
1687
1688             fjx3             = _mm_add_pd(fjx3,tx);
1689             fjy3             = _mm_add_pd(fjy3,ty);
1690             fjz3             = _mm_add_pd(fjz3,tz);
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             r21              = _mm_mul_pd(rsq21,rinv21);
1697
1698             /* Calculate table index by multiplying r with table scale and truncate to integer */
1699             rt               = _mm_mul_pd(r21,vftabscale);
1700             vfitab           = _mm_cvttpd_epi32(rt);
1701             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1702             vfitab           = _mm_slli_epi32(vfitab,2);
1703
1704             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1705             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1706             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1707             GMX_MM_TRANSPOSE2_PD(Y,F);
1708             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1709             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1710             GMX_MM_TRANSPOSE2_PD(G,H);
1711             Heps             = _mm_mul_pd(vfeps,H);
1712             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1713             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1714             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1715
1716             fscal            = felec;
1717
1718             /* Calculate temporary vectorial force */
1719             tx               = _mm_mul_pd(fscal,dx21);
1720             ty               = _mm_mul_pd(fscal,dy21);
1721             tz               = _mm_mul_pd(fscal,dz21);
1722
1723             /* Update vectorial force */
1724             fix2             = _mm_add_pd(fix2,tx);
1725             fiy2             = _mm_add_pd(fiy2,ty);
1726             fiz2             = _mm_add_pd(fiz2,tz);
1727
1728             fjx1             = _mm_add_pd(fjx1,tx);
1729             fjy1             = _mm_add_pd(fjy1,ty);
1730             fjz1             = _mm_add_pd(fjz1,tz);
1731
1732             /**************************
1733              * CALCULATE INTERACTIONS *
1734              **************************/
1735
1736             r22              = _mm_mul_pd(rsq22,rinv22);
1737
1738             /* Calculate table index by multiplying r with table scale and truncate to integer */
1739             rt               = _mm_mul_pd(r22,vftabscale);
1740             vfitab           = _mm_cvttpd_epi32(rt);
1741             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1742             vfitab           = _mm_slli_epi32(vfitab,2);
1743
1744             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1745             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1746             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1747             GMX_MM_TRANSPOSE2_PD(Y,F);
1748             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1749             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1750             GMX_MM_TRANSPOSE2_PD(G,H);
1751             Heps             = _mm_mul_pd(vfeps,H);
1752             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1753             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1754             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1755
1756             fscal            = felec;
1757
1758             /* Calculate temporary vectorial force */
1759             tx               = _mm_mul_pd(fscal,dx22);
1760             ty               = _mm_mul_pd(fscal,dy22);
1761             tz               = _mm_mul_pd(fscal,dz22);
1762
1763             /* Update vectorial force */
1764             fix2             = _mm_add_pd(fix2,tx);
1765             fiy2             = _mm_add_pd(fiy2,ty);
1766             fiz2             = _mm_add_pd(fiz2,tz);
1767
1768             fjx2             = _mm_add_pd(fjx2,tx);
1769             fjy2             = _mm_add_pd(fjy2,ty);
1770             fjz2             = _mm_add_pd(fjz2,tz);
1771
1772             /**************************
1773              * CALCULATE INTERACTIONS *
1774              **************************/
1775
1776             r23              = _mm_mul_pd(rsq23,rinv23);
1777
1778             /* Calculate table index by multiplying r with table scale and truncate to integer */
1779             rt               = _mm_mul_pd(r23,vftabscale);
1780             vfitab           = _mm_cvttpd_epi32(rt);
1781             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1782             vfitab           = _mm_slli_epi32(vfitab,2);
1783
1784             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1785             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1786             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1787             GMX_MM_TRANSPOSE2_PD(Y,F);
1788             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1789             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1790             GMX_MM_TRANSPOSE2_PD(G,H);
1791             Heps             = _mm_mul_pd(vfeps,H);
1792             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1793             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1794             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1795
1796             fscal            = felec;
1797
1798             /* Calculate temporary vectorial force */
1799             tx               = _mm_mul_pd(fscal,dx23);
1800             ty               = _mm_mul_pd(fscal,dy23);
1801             tz               = _mm_mul_pd(fscal,dz23);
1802
1803             /* Update vectorial force */
1804             fix2             = _mm_add_pd(fix2,tx);
1805             fiy2             = _mm_add_pd(fiy2,ty);
1806             fiz2             = _mm_add_pd(fiz2,tz);
1807
1808             fjx3             = _mm_add_pd(fjx3,tx);
1809             fjy3             = _mm_add_pd(fjy3,ty);
1810             fjz3             = _mm_add_pd(fjz3,tz);
1811
1812             /**************************
1813              * CALCULATE INTERACTIONS *
1814              **************************/
1815
1816             r31              = _mm_mul_pd(rsq31,rinv31);
1817
1818             /* Calculate table index by multiplying r with table scale and truncate to integer */
1819             rt               = _mm_mul_pd(r31,vftabscale);
1820             vfitab           = _mm_cvttpd_epi32(rt);
1821             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1822             vfitab           = _mm_slli_epi32(vfitab,2);
1823
1824             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1825             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1826             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1827             GMX_MM_TRANSPOSE2_PD(Y,F);
1828             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1829             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1830             GMX_MM_TRANSPOSE2_PD(G,H);
1831             Heps             = _mm_mul_pd(vfeps,H);
1832             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1833             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1834             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1835
1836             fscal            = felec;
1837
1838             /* Calculate temporary vectorial force */
1839             tx               = _mm_mul_pd(fscal,dx31);
1840             ty               = _mm_mul_pd(fscal,dy31);
1841             tz               = _mm_mul_pd(fscal,dz31);
1842
1843             /* Update vectorial force */
1844             fix3             = _mm_add_pd(fix3,tx);
1845             fiy3             = _mm_add_pd(fiy3,ty);
1846             fiz3             = _mm_add_pd(fiz3,tz);
1847
1848             fjx1             = _mm_add_pd(fjx1,tx);
1849             fjy1             = _mm_add_pd(fjy1,ty);
1850             fjz1             = _mm_add_pd(fjz1,tz);
1851
1852             /**************************
1853              * CALCULATE INTERACTIONS *
1854              **************************/
1855
1856             r32              = _mm_mul_pd(rsq32,rinv32);
1857
1858             /* Calculate table index by multiplying r with table scale and truncate to integer */
1859             rt               = _mm_mul_pd(r32,vftabscale);
1860             vfitab           = _mm_cvttpd_epi32(rt);
1861             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1862             vfitab           = _mm_slli_epi32(vfitab,2);
1863
1864             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1865             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1866             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1867             GMX_MM_TRANSPOSE2_PD(Y,F);
1868             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1869             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1870             GMX_MM_TRANSPOSE2_PD(G,H);
1871             Heps             = _mm_mul_pd(vfeps,H);
1872             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1873             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1874             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1875
1876             fscal            = felec;
1877
1878             /* Calculate temporary vectorial force */
1879             tx               = _mm_mul_pd(fscal,dx32);
1880             ty               = _mm_mul_pd(fscal,dy32);
1881             tz               = _mm_mul_pd(fscal,dz32);
1882
1883             /* Update vectorial force */
1884             fix3             = _mm_add_pd(fix3,tx);
1885             fiy3             = _mm_add_pd(fiy3,ty);
1886             fiz3             = _mm_add_pd(fiz3,tz);
1887
1888             fjx2             = _mm_add_pd(fjx2,tx);
1889             fjy2             = _mm_add_pd(fjy2,ty);
1890             fjz2             = _mm_add_pd(fjz2,tz);
1891
1892             /**************************
1893              * CALCULATE INTERACTIONS *
1894              **************************/
1895
1896             r33              = _mm_mul_pd(rsq33,rinv33);
1897
1898             /* Calculate table index by multiplying r with table scale and truncate to integer */
1899             rt               = _mm_mul_pd(r33,vftabscale);
1900             vfitab           = _mm_cvttpd_epi32(rt);
1901             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1902             vfitab           = _mm_slli_epi32(vfitab,2);
1903
1904             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1905             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1906             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1907             GMX_MM_TRANSPOSE2_PD(Y,F);
1908             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1909             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1910             GMX_MM_TRANSPOSE2_PD(G,H);
1911             Heps             = _mm_mul_pd(vfeps,H);
1912             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1913             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1914             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1915
1916             fscal            = felec;
1917
1918             /* Calculate temporary vectorial force */
1919             tx               = _mm_mul_pd(fscal,dx33);
1920             ty               = _mm_mul_pd(fscal,dy33);
1921             tz               = _mm_mul_pd(fscal,dz33);
1922
1923             /* Update vectorial force */
1924             fix3             = _mm_add_pd(fix3,tx);
1925             fiy3             = _mm_add_pd(fiy3,ty);
1926             fiz3             = _mm_add_pd(fiz3,tz);
1927
1928             fjx3             = _mm_add_pd(fjx3,tx);
1929             fjy3             = _mm_add_pd(fjy3,ty);
1930             fjz3             = _mm_add_pd(fjz3,tz);
1931
1932             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1933
1934             /* Inner loop uses 381 flops */
1935         }
1936
1937         if(jidx<j_index_end)
1938         {
1939
1940             jnrA             = jjnr[jidx];
1941             j_coord_offsetA  = DIM*jnrA;
1942
1943             /* load j atom coordinates */
1944             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1945                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1946                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1947
1948             /* Calculate displacement vector */
1949             dx00             = _mm_sub_pd(ix0,jx0);
1950             dy00             = _mm_sub_pd(iy0,jy0);
1951             dz00             = _mm_sub_pd(iz0,jz0);
1952             dx11             = _mm_sub_pd(ix1,jx1);
1953             dy11             = _mm_sub_pd(iy1,jy1);
1954             dz11             = _mm_sub_pd(iz1,jz1);
1955             dx12             = _mm_sub_pd(ix1,jx2);
1956             dy12             = _mm_sub_pd(iy1,jy2);
1957             dz12             = _mm_sub_pd(iz1,jz2);
1958             dx13             = _mm_sub_pd(ix1,jx3);
1959             dy13             = _mm_sub_pd(iy1,jy3);
1960             dz13             = _mm_sub_pd(iz1,jz3);
1961             dx21             = _mm_sub_pd(ix2,jx1);
1962             dy21             = _mm_sub_pd(iy2,jy1);
1963             dz21             = _mm_sub_pd(iz2,jz1);
1964             dx22             = _mm_sub_pd(ix2,jx2);
1965             dy22             = _mm_sub_pd(iy2,jy2);
1966             dz22             = _mm_sub_pd(iz2,jz2);
1967             dx23             = _mm_sub_pd(ix2,jx3);
1968             dy23             = _mm_sub_pd(iy2,jy3);
1969             dz23             = _mm_sub_pd(iz2,jz3);
1970             dx31             = _mm_sub_pd(ix3,jx1);
1971             dy31             = _mm_sub_pd(iy3,jy1);
1972             dz31             = _mm_sub_pd(iz3,jz1);
1973             dx32             = _mm_sub_pd(ix3,jx2);
1974             dy32             = _mm_sub_pd(iy3,jy2);
1975             dz32             = _mm_sub_pd(iz3,jz2);
1976             dx33             = _mm_sub_pd(ix3,jx3);
1977             dy33             = _mm_sub_pd(iy3,jy3);
1978             dz33             = _mm_sub_pd(iz3,jz3);
1979
1980             /* Calculate squared distance and things based on it */
1981             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1982             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1983             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1984             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1985             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1986             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1987             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1988             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1989             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1990             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1991
1992             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1993             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1994             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1995             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1996             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1997             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1998             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1999             rinv32           = gmx_mm_invsqrt_pd(rsq32);
2000             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2001
2002             rinvsq00         = gmx_mm_inv_pd(rsq00);
2003
2004             fjx0             = _mm_setzero_pd();
2005             fjy0             = _mm_setzero_pd();
2006             fjz0             = _mm_setzero_pd();
2007             fjx1             = _mm_setzero_pd();
2008             fjy1             = _mm_setzero_pd();
2009             fjz1             = _mm_setzero_pd();
2010             fjx2             = _mm_setzero_pd();
2011             fjy2             = _mm_setzero_pd();
2012             fjz2             = _mm_setzero_pd();
2013             fjx3             = _mm_setzero_pd();
2014             fjy3             = _mm_setzero_pd();
2015             fjz3             = _mm_setzero_pd();
2016
2017             /**************************
2018              * CALCULATE INTERACTIONS *
2019              **************************/
2020
2021             /* LENNARD-JONES DISPERSION/REPULSION */
2022
2023             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2024             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2025
2026             fscal            = fvdw;
2027
2028             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2029
2030             /* Calculate temporary vectorial force */
2031             tx               = _mm_mul_pd(fscal,dx00);
2032             ty               = _mm_mul_pd(fscal,dy00);
2033             tz               = _mm_mul_pd(fscal,dz00);
2034
2035             /* Update vectorial force */
2036             fix0             = _mm_add_pd(fix0,tx);
2037             fiy0             = _mm_add_pd(fiy0,ty);
2038             fiz0             = _mm_add_pd(fiz0,tz);
2039
2040             fjx0             = _mm_add_pd(fjx0,tx);
2041             fjy0             = _mm_add_pd(fjy0,ty);
2042             fjz0             = _mm_add_pd(fjz0,tz);
2043
2044             /**************************
2045              * CALCULATE INTERACTIONS *
2046              **************************/
2047
2048             r11              = _mm_mul_pd(rsq11,rinv11);
2049
2050             /* Calculate table index by multiplying r with table scale and truncate to integer */
2051             rt               = _mm_mul_pd(r11,vftabscale);
2052             vfitab           = _mm_cvttpd_epi32(rt);
2053             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2054             vfitab           = _mm_slli_epi32(vfitab,2);
2055
2056             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2057             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2058             F                = _mm_setzero_pd();
2059             GMX_MM_TRANSPOSE2_PD(Y,F);
2060             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2061             H                = _mm_setzero_pd();
2062             GMX_MM_TRANSPOSE2_PD(G,H);
2063             Heps             = _mm_mul_pd(vfeps,H);
2064             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2065             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2066             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2067
2068             fscal            = felec;
2069
2070             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2071
2072             /* Calculate temporary vectorial force */
2073             tx               = _mm_mul_pd(fscal,dx11);
2074             ty               = _mm_mul_pd(fscal,dy11);
2075             tz               = _mm_mul_pd(fscal,dz11);
2076
2077             /* Update vectorial force */
2078             fix1             = _mm_add_pd(fix1,tx);
2079             fiy1             = _mm_add_pd(fiy1,ty);
2080             fiz1             = _mm_add_pd(fiz1,tz);
2081
2082             fjx1             = _mm_add_pd(fjx1,tx);
2083             fjy1             = _mm_add_pd(fjy1,ty);
2084             fjz1             = _mm_add_pd(fjz1,tz);
2085
2086             /**************************
2087              * CALCULATE INTERACTIONS *
2088              **************************/
2089
2090             r12              = _mm_mul_pd(rsq12,rinv12);
2091
2092             /* Calculate table index by multiplying r with table scale and truncate to integer */
2093             rt               = _mm_mul_pd(r12,vftabscale);
2094             vfitab           = _mm_cvttpd_epi32(rt);
2095             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2096             vfitab           = _mm_slli_epi32(vfitab,2);
2097
2098             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2099             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2100             F                = _mm_setzero_pd();
2101             GMX_MM_TRANSPOSE2_PD(Y,F);
2102             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2103             H                = _mm_setzero_pd();
2104             GMX_MM_TRANSPOSE2_PD(G,H);
2105             Heps             = _mm_mul_pd(vfeps,H);
2106             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2107             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2108             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2109
2110             fscal            = felec;
2111
2112             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2113
2114             /* Calculate temporary vectorial force */
2115             tx               = _mm_mul_pd(fscal,dx12);
2116             ty               = _mm_mul_pd(fscal,dy12);
2117             tz               = _mm_mul_pd(fscal,dz12);
2118
2119             /* Update vectorial force */
2120             fix1             = _mm_add_pd(fix1,tx);
2121             fiy1             = _mm_add_pd(fiy1,ty);
2122             fiz1             = _mm_add_pd(fiz1,tz);
2123
2124             fjx2             = _mm_add_pd(fjx2,tx);
2125             fjy2             = _mm_add_pd(fjy2,ty);
2126             fjz2             = _mm_add_pd(fjz2,tz);
2127
2128             /**************************
2129              * CALCULATE INTERACTIONS *
2130              **************************/
2131
2132             r13              = _mm_mul_pd(rsq13,rinv13);
2133
2134             /* Calculate table index by multiplying r with table scale and truncate to integer */
2135             rt               = _mm_mul_pd(r13,vftabscale);
2136             vfitab           = _mm_cvttpd_epi32(rt);
2137             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2138             vfitab           = _mm_slli_epi32(vfitab,2);
2139
2140             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2141             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2142             F                = _mm_setzero_pd();
2143             GMX_MM_TRANSPOSE2_PD(Y,F);
2144             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2145             H                = _mm_setzero_pd();
2146             GMX_MM_TRANSPOSE2_PD(G,H);
2147             Heps             = _mm_mul_pd(vfeps,H);
2148             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2149             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2150             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2151
2152             fscal            = felec;
2153
2154             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2155
2156             /* Calculate temporary vectorial force */
2157             tx               = _mm_mul_pd(fscal,dx13);
2158             ty               = _mm_mul_pd(fscal,dy13);
2159             tz               = _mm_mul_pd(fscal,dz13);
2160
2161             /* Update vectorial force */
2162             fix1             = _mm_add_pd(fix1,tx);
2163             fiy1             = _mm_add_pd(fiy1,ty);
2164             fiz1             = _mm_add_pd(fiz1,tz);
2165
2166             fjx3             = _mm_add_pd(fjx3,tx);
2167             fjy3             = _mm_add_pd(fjy3,ty);
2168             fjz3             = _mm_add_pd(fjz3,tz);
2169
2170             /**************************
2171              * CALCULATE INTERACTIONS *
2172              **************************/
2173
2174             r21              = _mm_mul_pd(rsq21,rinv21);
2175
2176             /* Calculate table index by multiplying r with table scale and truncate to integer */
2177             rt               = _mm_mul_pd(r21,vftabscale);
2178             vfitab           = _mm_cvttpd_epi32(rt);
2179             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2180             vfitab           = _mm_slli_epi32(vfitab,2);
2181
2182             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2183             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2184             F                = _mm_setzero_pd();
2185             GMX_MM_TRANSPOSE2_PD(Y,F);
2186             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2187             H                = _mm_setzero_pd();
2188             GMX_MM_TRANSPOSE2_PD(G,H);
2189             Heps             = _mm_mul_pd(vfeps,H);
2190             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2191             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2192             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2193
2194             fscal            = felec;
2195
2196             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2197
2198             /* Calculate temporary vectorial force */
2199             tx               = _mm_mul_pd(fscal,dx21);
2200             ty               = _mm_mul_pd(fscal,dy21);
2201             tz               = _mm_mul_pd(fscal,dz21);
2202
2203             /* Update vectorial force */
2204             fix2             = _mm_add_pd(fix2,tx);
2205             fiy2             = _mm_add_pd(fiy2,ty);
2206             fiz2             = _mm_add_pd(fiz2,tz);
2207
2208             fjx1             = _mm_add_pd(fjx1,tx);
2209             fjy1             = _mm_add_pd(fjy1,ty);
2210             fjz1             = _mm_add_pd(fjz1,tz);
2211
2212             /**************************
2213              * CALCULATE INTERACTIONS *
2214              **************************/
2215
2216             r22              = _mm_mul_pd(rsq22,rinv22);
2217
2218             /* Calculate table index by multiplying r with table scale and truncate to integer */
2219             rt               = _mm_mul_pd(r22,vftabscale);
2220             vfitab           = _mm_cvttpd_epi32(rt);
2221             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2222             vfitab           = _mm_slli_epi32(vfitab,2);
2223
2224             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2225             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2226             F                = _mm_setzero_pd();
2227             GMX_MM_TRANSPOSE2_PD(Y,F);
2228             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2229             H                = _mm_setzero_pd();
2230             GMX_MM_TRANSPOSE2_PD(G,H);
2231             Heps             = _mm_mul_pd(vfeps,H);
2232             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2233             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2234             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2235
2236             fscal            = felec;
2237
2238             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2239
2240             /* Calculate temporary vectorial force */
2241             tx               = _mm_mul_pd(fscal,dx22);
2242             ty               = _mm_mul_pd(fscal,dy22);
2243             tz               = _mm_mul_pd(fscal,dz22);
2244
2245             /* Update vectorial force */
2246             fix2             = _mm_add_pd(fix2,tx);
2247             fiy2             = _mm_add_pd(fiy2,ty);
2248             fiz2             = _mm_add_pd(fiz2,tz);
2249
2250             fjx2             = _mm_add_pd(fjx2,tx);
2251             fjy2             = _mm_add_pd(fjy2,ty);
2252             fjz2             = _mm_add_pd(fjz2,tz);
2253
2254             /**************************
2255              * CALCULATE INTERACTIONS *
2256              **************************/
2257
2258             r23              = _mm_mul_pd(rsq23,rinv23);
2259
2260             /* Calculate table index by multiplying r with table scale and truncate to integer */
2261             rt               = _mm_mul_pd(r23,vftabscale);
2262             vfitab           = _mm_cvttpd_epi32(rt);
2263             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2264             vfitab           = _mm_slli_epi32(vfitab,2);
2265
2266             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2267             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2268             F                = _mm_setzero_pd();
2269             GMX_MM_TRANSPOSE2_PD(Y,F);
2270             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2271             H                = _mm_setzero_pd();
2272             GMX_MM_TRANSPOSE2_PD(G,H);
2273             Heps             = _mm_mul_pd(vfeps,H);
2274             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2275             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2276             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2277
2278             fscal            = felec;
2279
2280             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2281
2282             /* Calculate temporary vectorial force */
2283             tx               = _mm_mul_pd(fscal,dx23);
2284             ty               = _mm_mul_pd(fscal,dy23);
2285             tz               = _mm_mul_pd(fscal,dz23);
2286
2287             /* Update vectorial force */
2288             fix2             = _mm_add_pd(fix2,tx);
2289             fiy2             = _mm_add_pd(fiy2,ty);
2290             fiz2             = _mm_add_pd(fiz2,tz);
2291
2292             fjx3             = _mm_add_pd(fjx3,tx);
2293             fjy3             = _mm_add_pd(fjy3,ty);
2294             fjz3             = _mm_add_pd(fjz3,tz);
2295
2296             /**************************
2297              * CALCULATE INTERACTIONS *
2298              **************************/
2299
2300             r31              = _mm_mul_pd(rsq31,rinv31);
2301
2302             /* Calculate table index by multiplying r with table scale and truncate to integer */
2303             rt               = _mm_mul_pd(r31,vftabscale);
2304             vfitab           = _mm_cvttpd_epi32(rt);
2305             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2306             vfitab           = _mm_slli_epi32(vfitab,2);
2307
2308             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2309             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2310             F                = _mm_setzero_pd();
2311             GMX_MM_TRANSPOSE2_PD(Y,F);
2312             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2313             H                = _mm_setzero_pd();
2314             GMX_MM_TRANSPOSE2_PD(G,H);
2315             Heps             = _mm_mul_pd(vfeps,H);
2316             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2317             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2318             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2319
2320             fscal            = felec;
2321
2322             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2323
2324             /* Calculate temporary vectorial force */
2325             tx               = _mm_mul_pd(fscal,dx31);
2326             ty               = _mm_mul_pd(fscal,dy31);
2327             tz               = _mm_mul_pd(fscal,dz31);
2328
2329             /* Update vectorial force */
2330             fix3             = _mm_add_pd(fix3,tx);
2331             fiy3             = _mm_add_pd(fiy3,ty);
2332             fiz3             = _mm_add_pd(fiz3,tz);
2333
2334             fjx1             = _mm_add_pd(fjx1,tx);
2335             fjy1             = _mm_add_pd(fjy1,ty);
2336             fjz1             = _mm_add_pd(fjz1,tz);
2337
2338             /**************************
2339              * CALCULATE INTERACTIONS *
2340              **************************/
2341
2342             r32              = _mm_mul_pd(rsq32,rinv32);
2343
2344             /* Calculate table index by multiplying r with table scale and truncate to integer */
2345             rt               = _mm_mul_pd(r32,vftabscale);
2346             vfitab           = _mm_cvttpd_epi32(rt);
2347             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2348             vfitab           = _mm_slli_epi32(vfitab,2);
2349
2350             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2351             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2352             F                = _mm_setzero_pd();
2353             GMX_MM_TRANSPOSE2_PD(Y,F);
2354             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2355             H                = _mm_setzero_pd();
2356             GMX_MM_TRANSPOSE2_PD(G,H);
2357             Heps             = _mm_mul_pd(vfeps,H);
2358             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2359             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2360             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2361
2362             fscal            = felec;
2363
2364             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2365
2366             /* Calculate temporary vectorial force */
2367             tx               = _mm_mul_pd(fscal,dx32);
2368             ty               = _mm_mul_pd(fscal,dy32);
2369             tz               = _mm_mul_pd(fscal,dz32);
2370
2371             /* Update vectorial force */
2372             fix3             = _mm_add_pd(fix3,tx);
2373             fiy3             = _mm_add_pd(fiy3,ty);
2374             fiz3             = _mm_add_pd(fiz3,tz);
2375
2376             fjx2             = _mm_add_pd(fjx2,tx);
2377             fjy2             = _mm_add_pd(fjy2,ty);
2378             fjz2             = _mm_add_pd(fjz2,tz);
2379
2380             /**************************
2381              * CALCULATE INTERACTIONS *
2382              **************************/
2383
2384             r33              = _mm_mul_pd(rsq33,rinv33);
2385
2386             /* Calculate table index by multiplying r with table scale and truncate to integer */
2387             rt               = _mm_mul_pd(r33,vftabscale);
2388             vfitab           = _mm_cvttpd_epi32(rt);
2389             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2390             vfitab           = _mm_slli_epi32(vfitab,2);
2391
2392             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2393             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2394             F                = _mm_setzero_pd();
2395             GMX_MM_TRANSPOSE2_PD(Y,F);
2396             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2397             H                = _mm_setzero_pd();
2398             GMX_MM_TRANSPOSE2_PD(G,H);
2399             Heps             = _mm_mul_pd(vfeps,H);
2400             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2401             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2402             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2403
2404             fscal            = felec;
2405
2406             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2407
2408             /* Calculate temporary vectorial force */
2409             tx               = _mm_mul_pd(fscal,dx33);
2410             ty               = _mm_mul_pd(fscal,dy33);
2411             tz               = _mm_mul_pd(fscal,dz33);
2412
2413             /* Update vectorial force */
2414             fix3             = _mm_add_pd(fix3,tx);
2415             fiy3             = _mm_add_pd(fiy3,ty);
2416             fiz3             = _mm_add_pd(fiz3,tz);
2417
2418             fjx3             = _mm_add_pd(fjx3,tx);
2419             fjy3             = _mm_add_pd(fjy3,ty);
2420             fjz3             = _mm_add_pd(fjz3,tz);
2421
2422             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2423
2424             /* Inner loop uses 381 flops */
2425         }
2426
2427         /* End of innermost loop */
2428
2429         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2430                                               f+i_coord_offset,fshift+i_shift_offset);
2431
2432         /* Increment number of inner iterations */
2433         inneriter                  += j_index_end - j_index_start;
2434
2435         /* Outer loop uses 24 flops */
2436     }
2437
2438     /* Increment number of outer iterations */
2439     outeriter        += nri;
2440
2441     /* Update outer/inner flops */
2442
2443     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*381);
2444 }