src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_avx_128_fma_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,twovfeps;
 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_vdw->data;
 142     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->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             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 270             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 271             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 272             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 273             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 274             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 275             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 276             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 277             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 278             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 279
 280             fjx0             = _mm_setzero_pd();
 281             fjy0             = _mm_setzero_pd();
 282             fjz0             = _mm_setzero_pd();
 283             fjx1             = _mm_setzero_pd();
 284             fjy1             = _mm_setzero_pd();
 285             fjz1             = _mm_setzero_pd();
 286             fjx2             = _mm_setzero_pd();
 287             fjy2             = _mm_setzero_pd();
 288             fjz2             = _mm_setzero_pd();
 289             fjx3             = _mm_setzero_pd();
 290             fjy3             = _mm_setzero_pd();
 291             fjz3             = _mm_setzero_pd();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r00              = _mm_mul_pd(rsq00,rinv00);
 298
 299             /* Calculate table index by multiplying r with table scale and truncate to integer */
 300             rt               = _mm_mul_pd(r00,vftabscale);
 301             vfitab           = _mm_cvttpd_epi32(rt);
 302 #ifdef __XOP__
 303             vfeps            = _mm_frcz_pd(rt);
 304 #else
 305             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 306 #endif
 307             twovfeps         = _mm_add_pd(vfeps,vfeps);
 308             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 309
 310             /* CUBIC SPLINE TABLE DISPERSION */
 311             vfitab           = _mm_add_epi32(vfitab,ifour);
 312             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 313             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 314             GMX_MM_TRANSPOSE2_PD(Y,F);
 315             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 316             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 317             GMX_MM_TRANSPOSE2_PD(G,H);
 318             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 319             VV               = _mm_macc_pd(vfeps,Fp,Y);
 320             vvdw6            = _mm_mul_pd(c6_00,VV);
 321             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 322             fvdw6            = _mm_mul_pd(c6_00,FF);
 323
 324             /* CUBIC SPLINE TABLE REPULSION */
 325             vfitab           = _mm_add_epi32(vfitab,ifour);
 326             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 327             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 328             GMX_MM_TRANSPOSE2_PD(Y,F);
 329             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 330             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 331             GMX_MM_TRANSPOSE2_PD(G,H);
 332             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 333             VV               = _mm_macc_pd(vfeps,Fp,Y);
 334             vvdw12           = _mm_mul_pd(c12_00,VV);
 335             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 336             fvdw12           = _mm_mul_pd(c12_00,FF);
 337             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 338             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 342
 343             fscal            = fvdw;
 344
 345             /* Update vectorial force */
 346             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 347             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 348             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 349
 350             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 351             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 352             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             r11              = _mm_mul_pd(rsq11,rinv11);
 359
 360             /* Calculate table index by multiplying r with table scale and truncate to integer */
 361             rt               = _mm_mul_pd(r11,vftabscale);
 362             vfitab           = _mm_cvttpd_epi32(rt);
 363 #ifdef __XOP__
 364             vfeps            = _mm_frcz_pd(rt);
 365 #else
 366             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 367 #endif
 368             twovfeps         = _mm_add_pd(vfeps,vfeps);
 369             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 370
 371             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 372             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 373             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 374             GMX_MM_TRANSPOSE2_PD(Y,F);
 375             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 376             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 377             GMX_MM_TRANSPOSE2_PD(G,H);
 378             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 379             VV               = _mm_macc_pd(vfeps,Fp,Y);
 380             velec            = _mm_mul_pd(qq11,VV);
 381             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 382             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             /* Update vectorial force */
 390             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 391             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 392             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 393
 394             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 395             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 396             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             r12              = _mm_mul_pd(rsq12,rinv12);
 403
 404             /* Calculate table index by multiplying r with table scale and truncate to integer */
 405             rt               = _mm_mul_pd(r12,vftabscale);
 406             vfitab           = _mm_cvttpd_epi32(rt);
 407 #ifdef __XOP__
 408             vfeps            = _mm_frcz_pd(rt);
 409 #else
 410             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 411 #endif
 412             twovfeps         = _mm_add_pd(vfeps,vfeps);
 413             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 414
 415             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 416             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 417             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 418             GMX_MM_TRANSPOSE2_PD(Y,F);
 419             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 420             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 421             GMX_MM_TRANSPOSE2_PD(G,H);
 422             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 423             VV               = _mm_macc_pd(vfeps,Fp,Y);
 424             velec            = _mm_mul_pd(qq12,VV);
 425             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 426             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 427
 428             /* Update potential sum for this i atom from the interaction with this j atom. */
 429             velecsum         = _mm_add_pd(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             /* Update vectorial force */
 434             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 435             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 436             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 437
 438             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 439             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 440             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             r13              = _mm_mul_pd(rsq13,rinv13);
 447
 448             /* Calculate table index by multiplying r with table scale and truncate to integer */
 449             rt               = _mm_mul_pd(r13,vftabscale);
 450             vfitab           = _mm_cvttpd_epi32(rt);
 451 #ifdef __XOP__
 452             vfeps            = _mm_frcz_pd(rt);
 453 #else
 454             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 455 #endif
 456             twovfeps         = _mm_add_pd(vfeps,vfeps);
 457             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 458
 459             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 460             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 461             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 462             GMX_MM_TRANSPOSE2_PD(Y,F);
 463             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 464             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 465             GMX_MM_TRANSPOSE2_PD(G,H);
 466             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 467             VV               = _mm_macc_pd(vfeps,Fp,Y);
 468             velec            = _mm_mul_pd(qq13,VV);
 469             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 470             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velecsum         = _mm_add_pd(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             /* Update vectorial force */
 478             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 479             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 480             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 481
 482             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 483             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 484             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             r21              = _mm_mul_pd(rsq21,rinv21);
 491
 492             /* Calculate table index by multiplying r with table scale and truncate to integer */
 493             rt               = _mm_mul_pd(r21,vftabscale);
 494             vfitab           = _mm_cvttpd_epi32(rt);
 495 #ifdef __XOP__
 496             vfeps            = _mm_frcz_pd(rt);
 497 #else
 498             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 499 #endif
 500             twovfeps         = _mm_add_pd(vfeps,vfeps);
 501             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 502
 503             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 504             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 505             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 506             GMX_MM_TRANSPOSE2_PD(Y,F);
 507             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 508             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 509             GMX_MM_TRANSPOSE2_PD(G,H);
 510             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 511             VV               = _mm_macc_pd(vfeps,Fp,Y);
 512             velec            = _mm_mul_pd(qq21,VV);
 513             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 514             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velecsum         = _mm_add_pd(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521             /* Update vectorial force */
 522             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 523             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 524             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 525
 526             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 527             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 528             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             r22              = _mm_mul_pd(rsq22,rinv22);
 535
 536             /* Calculate table index by multiplying r with table scale and truncate to integer */
 537             rt               = _mm_mul_pd(r22,vftabscale);
 538             vfitab           = _mm_cvttpd_epi32(rt);
 539 #ifdef __XOP__
 540             vfeps            = _mm_frcz_pd(rt);
 541 #else
 542             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 543 #endif
 544             twovfeps         = _mm_add_pd(vfeps,vfeps);
 545             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 546
 547             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 548             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 549             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 550             GMX_MM_TRANSPOSE2_PD(Y,F);
 551             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 552             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 553             GMX_MM_TRANSPOSE2_PD(G,H);
 554             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 555             VV               = _mm_macc_pd(vfeps,Fp,Y);
 556             velec            = _mm_mul_pd(qq22,VV);
 557             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 558             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             velecsum         = _mm_add_pd(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565             /* Update vectorial force */
 566             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 567             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 568             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 569
 570             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 571             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 572             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 573
 574             /**************************
 575              * CALCULATE INTERACTIONS *
 576              **************************/
 577
 578             r23              = _mm_mul_pd(rsq23,rinv23);
 579
 580             /* Calculate table index by multiplying r with table scale and truncate to integer */
 581             rt               = _mm_mul_pd(r23,vftabscale);
 582             vfitab           = _mm_cvttpd_epi32(rt);
 583 #ifdef __XOP__
 584             vfeps            = _mm_frcz_pd(rt);
 585 #else
 586             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 587 #endif
 588             twovfeps         = _mm_add_pd(vfeps,vfeps);
 589             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 590
 591             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 592             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 593             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 594             GMX_MM_TRANSPOSE2_PD(Y,F);
 595             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 596             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 597             GMX_MM_TRANSPOSE2_PD(G,H);
 598             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 599             VV               = _mm_macc_pd(vfeps,Fp,Y);
 600             velec            = _mm_mul_pd(qq23,VV);
 601             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 602             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
 603
 604             /* Update potential sum for this i atom from the interaction with this j atom. */
 605             velecsum         = _mm_add_pd(velecsum,velec);
 606
 607             fscal            = felec;
 608
 609             /* Update vectorial force */
 610             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 611             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 612             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 613
 614             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 615             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 616             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             r31              = _mm_mul_pd(rsq31,rinv31);
 623
 624             /* Calculate table index by multiplying r with table scale and truncate to integer */
 625             rt               = _mm_mul_pd(r31,vftabscale);
 626             vfitab           = _mm_cvttpd_epi32(rt);
 627 #ifdef __XOP__
 628             vfeps            = _mm_frcz_pd(rt);
 629 #else
 630             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 631 #endif
 632             twovfeps         = _mm_add_pd(vfeps,vfeps);
 633             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 634
 635             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 636             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 637             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 638             GMX_MM_TRANSPOSE2_PD(Y,F);
 639             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 640             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 641             GMX_MM_TRANSPOSE2_PD(G,H);
 642             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 643             VV               = _mm_macc_pd(vfeps,Fp,Y);
 644             velec            = _mm_mul_pd(qq31,VV);
 645             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 646             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
 647
 648             /* Update potential sum for this i atom from the interaction with this j atom. */
 649             velecsum         = _mm_add_pd(velecsum,velec);
 650
 651             fscal            = felec;
 652
 653             /* Update vectorial force */
 654             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 655             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 656             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 657
 658             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 659             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 660             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             r32              = _mm_mul_pd(rsq32,rinv32);
 667
 668             /* Calculate table index by multiplying r with table scale and truncate to integer */
 669             rt               = _mm_mul_pd(r32,vftabscale);
 670             vfitab           = _mm_cvttpd_epi32(rt);
 671 #ifdef __XOP__
 672             vfeps            = _mm_frcz_pd(rt);
 673 #else
 674             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 675 #endif
 676             twovfeps         = _mm_add_pd(vfeps,vfeps);
 677             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 678
 679             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 680             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 681             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 682             GMX_MM_TRANSPOSE2_PD(Y,F);
 683             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 684             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 685             GMX_MM_TRANSPOSE2_PD(G,H);
 686             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 687             VV               = _mm_macc_pd(vfeps,Fp,Y);
 688             velec            = _mm_mul_pd(qq32,VV);
 689             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 690             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
 691
 692             /* Update potential sum for this i atom from the interaction with this j atom. */
 693             velecsum         = _mm_add_pd(velecsum,velec);
 694
 695             fscal            = felec;
 696
 697             /* Update vectorial force */
 698             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 699             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 700             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 701
 702             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 703             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 704             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 705
 706             /**************************
 707              * CALCULATE INTERACTIONS *
 708              **************************/
 709
 710             r33              = _mm_mul_pd(rsq33,rinv33);
 711
 712             /* Calculate table index by multiplying r with table scale and truncate to integer */
 713             rt               = _mm_mul_pd(r33,vftabscale);
 714             vfitab           = _mm_cvttpd_epi32(rt);
 715 #ifdef __XOP__
 716             vfeps            = _mm_frcz_pd(rt);
 717 #else
 718             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 719 #endif
 720             twovfeps         = _mm_add_pd(vfeps,vfeps);
 721             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 722
 723             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 724             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 725             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 726             GMX_MM_TRANSPOSE2_PD(Y,F);
 727             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 728             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 729             GMX_MM_TRANSPOSE2_PD(G,H);
 730             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 731             VV               = _mm_macc_pd(vfeps,Fp,Y);
 732             velec            = _mm_mul_pd(qq33,VV);
 733             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 734             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velecsum         = _mm_add_pd(velecsum,velec);
 738
 739             fscal            = felec;
 740
 741             /* Update vectorial force */
 742             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 743             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 744             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 745
 746             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 747             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 748             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 749
 750             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);
 751
 752             /* Inner loop uses 476 flops */
 753         }
 754
 755         if(jidx<j_index_end)
 756         {
 757
 758             jnrA             = jjnr[jidx];
 759             j_coord_offsetA  = DIM*jnrA;
 760
 761             /* load j atom coordinates */
 762             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 763                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 764                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 765
 766             /* Calculate displacement vector */
 767             dx00             = _mm_sub_pd(ix0,jx0);
 768             dy00             = _mm_sub_pd(iy0,jy0);
 769             dz00             = _mm_sub_pd(iz0,jz0);
 770             dx11             = _mm_sub_pd(ix1,jx1);
 771             dy11             = _mm_sub_pd(iy1,jy1);
 772             dz11             = _mm_sub_pd(iz1,jz1);
 773             dx12             = _mm_sub_pd(ix1,jx2);
 774             dy12             = _mm_sub_pd(iy1,jy2);
 775             dz12             = _mm_sub_pd(iz1,jz2);
 776             dx13             = _mm_sub_pd(ix1,jx3);
 777             dy13             = _mm_sub_pd(iy1,jy3);
 778             dz13             = _mm_sub_pd(iz1,jz3);
 779             dx21             = _mm_sub_pd(ix2,jx1);
 780             dy21             = _mm_sub_pd(iy2,jy1);
 781             dz21             = _mm_sub_pd(iz2,jz1);
 782             dx22             = _mm_sub_pd(ix2,jx2);
 783             dy22             = _mm_sub_pd(iy2,jy2);
 784             dz22             = _mm_sub_pd(iz2,jz2);
 785             dx23             = _mm_sub_pd(ix2,jx3);
 786             dy23             = _mm_sub_pd(iy2,jy3);
 787             dz23             = _mm_sub_pd(iz2,jz3);
 788             dx31             = _mm_sub_pd(ix3,jx1);
 789             dy31             = _mm_sub_pd(iy3,jy1);
 790             dz31             = _mm_sub_pd(iz3,jz1);
 791             dx32             = _mm_sub_pd(ix3,jx2);
 792             dy32             = _mm_sub_pd(iy3,jy2);
 793             dz32             = _mm_sub_pd(iz3,jz2);
 794             dx33             = _mm_sub_pd(ix3,jx3);
 795             dy33             = _mm_sub_pd(iy3,jy3);
 796             dz33             = _mm_sub_pd(iz3,jz3);
 797
 798             /* Calculate squared distance and things based on it */
 799             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 800             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 801             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 802             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 803             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 804             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 805             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 806             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 807             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 808             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 809
 810             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 811             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 812             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 813             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 814             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 815             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 816             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 817             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 818             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 819             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 820
 821             fjx0             = _mm_setzero_pd();
 822             fjy0             = _mm_setzero_pd();
 823             fjz0             = _mm_setzero_pd();
 824             fjx1             = _mm_setzero_pd();
 825             fjy1             = _mm_setzero_pd();
 826             fjz1             = _mm_setzero_pd();
 827             fjx2             = _mm_setzero_pd();
 828             fjy2             = _mm_setzero_pd();
 829             fjz2             = _mm_setzero_pd();
 830             fjx3             = _mm_setzero_pd();
 831             fjy3             = _mm_setzero_pd();
 832             fjz3             = _mm_setzero_pd();
 833
 834             /**************************
 835              * CALCULATE INTERACTIONS *
 836              **************************/
 837
 838             r00              = _mm_mul_pd(rsq00,rinv00);
 839
 840             /* Calculate table index by multiplying r with table scale and truncate to integer */
 841             rt               = _mm_mul_pd(r00,vftabscale);
 842             vfitab           = _mm_cvttpd_epi32(rt);
 843 #ifdef __XOP__
 844             vfeps            = _mm_frcz_pd(rt);
 845 #else
 846             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 847 #endif
 848             twovfeps         = _mm_add_pd(vfeps,vfeps);
 849             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 850
 851             /* CUBIC SPLINE TABLE DISPERSION */
 852             vfitab           = _mm_add_epi32(vfitab,ifour);
 853             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 854             F                = _mm_setzero_pd();
 855             GMX_MM_TRANSPOSE2_PD(Y,F);
 856             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 857             H                = _mm_setzero_pd();
 858             GMX_MM_TRANSPOSE2_PD(G,H);
 859             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 860             VV               = _mm_macc_pd(vfeps,Fp,Y);
 861             vvdw6            = _mm_mul_pd(c6_00,VV);
 862             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 863             fvdw6            = _mm_mul_pd(c6_00,FF);
 864
 865             /* CUBIC SPLINE TABLE REPULSION */
 866             vfitab           = _mm_add_epi32(vfitab,ifour);
 867             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 868             F                = _mm_setzero_pd();
 869             GMX_MM_TRANSPOSE2_PD(Y,F);
 870             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 871             H                = _mm_setzero_pd();
 872             GMX_MM_TRANSPOSE2_PD(G,H);
 873             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 874             VV               = _mm_macc_pd(vfeps,Fp,Y);
 875             vvdw12           = _mm_mul_pd(c12_00,VV);
 876             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 877             fvdw12           = _mm_mul_pd(c12_00,FF);
 878             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 879             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 880
 881             /* Update potential sum for this i atom from the interaction with this j atom. */
 882             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 883             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 884
 885             fscal            = fvdw;
 886
 887             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 888
 889             /* Update vectorial force */
 890             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 891             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 892             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 893
 894             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 895             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 896             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             r11              = _mm_mul_pd(rsq11,rinv11);
 903
 904             /* Calculate table index by multiplying r with table scale and truncate to integer */
 905             rt               = _mm_mul_pd(r11,vftabscale);
 906             vfitab           = _mm_cvttpd_epi32(rt);
 907 #ifdef __XOP__
 908             vfeps            = _mm_frcz_pd(rt);
 909 #else
 910             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 911 #endif
 912             twovfeps         = _mm_add_pd(vfeps,vfeps);
 913             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 914
 915             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 916             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 917             F                = _mm_setzero_pd();
 918             GMX_MM_TRANSPOSE2_PD(Y,F);
 919             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 920             H                = _mm_setzero_pd();
 921             GMX_MM_TRANSPOSE2_PD(G,H);
 922             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 923             VV               = _mm_macc_pd(vfeps,Fp,Y);
 924             velec            = _mm_mul_pd(qq11,VV);
 925             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 926             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 927
 928             /* Update potential sum for this i atom from the interaction with this j atom. */
 929             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 930             velecsum         = _mm_add_pd(velecsum,velec);
 931
 932             fscal            = felec;
 933
 934             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 935
 936             /* Update vectorial force */
 937             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 938             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 939             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 940
 941             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 942             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 943             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             r12              = _mm_mul_pd(rsq12,rinv12);
 950
 951             /* Calculate table index by multiplying r with table scale and truncate to integer */
 952             rt               = _mm_mul_pd(r12,vftabscale);
 953             vfitab           = _mm_cvttpd_epi32(rt);
 954 #ifdef __XOP__
 955             vfeps            = _mm_frcz_pd(rt);
 956 #else
 957             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 958 #endif
 959             twovfeps         = _mm_add_pd(vfeps,vfeps);
 960             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 961
 962             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 963             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 964             F                = _mm_setzero_pd();
 965             GMX_MM_TRANSPOSE2_PD(Y,F);
 966             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 967             H                = _mm_setzero_pd();
 968             GMX_MM_TRANSPOSE2_PD(G,H);
 969             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
 970             VV               = _mm_macc_pd(vfeps,Fp,Y);
 971             velec            = _mm_mul_pd(qq12,VV);
 972             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
 973             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 974
 975             /* Update potential sum for this i atom from the interaction with this j atom. */
 976             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 977             velecsum         = _mm_add_pd(velecsum,velec);
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 982
 983             /* Update vectorial force */
 984             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 985             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 986             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 987
 988             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 989             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 990             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 991
 992             /**************************
 993              * CALCULATE INTERACTIONS *
 994              **************************/
 995
 996             r13              = _mm_mul_pd(rsq13,rinv13);
 997
 998             /* Calculate table index by multiplying r with table scale and truncate to integer */
 999             rt               = _mm_mul_pd(r13,vftabscale);
1000             vfitab           = _mm_cvttpd_epi32(rt);
1001 #ifdef __XOP__
1002             vfeps            = _mm_frcz_pd(rt);
1003 #else
1004             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1005 #endif
1006             twovfeps         = _mm_add_pd(vfeps,vfeps);
1007             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1008
1009             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1010             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1011             F                = _mm_setzero_pd();
1012             GMX_MM_TRANSPOSE2_PD(Y,F);
1013             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1014             H                = _mm_setzero_pd();
1015             GMX_MM_TRANSPOSE2_PD(G,H);
1016             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1017             VV               = _mm_macc_pd(vfeps,Fp,Y);
1018             velec            = _mm_mul_pd(qq13,VV);
1019             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1020             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1021
1022             /* Update potential sum for this i atom from the interaction with this j atom. */
1023             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1024             velecsum         = _mm_add_pd(velecsum,velec);
1025
1026             fscal            = felec;
1027
1028             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1029
1030             /* Update vectorial force */
1031             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1032             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1033             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1034
1035             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1036             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1037             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             r21              = _mm_mul_pd(rsq21,rinv21);
1044
1045             /* Calculate table index by multiplying r with table scale and truncate to integer */
1046             rt               = _mm_mul_pd(r21,vftabscale);
1047             vfitab           = _mm_cvttpd_epi32(rt);
1048 #ifdef __XOP__
1049             vfeps            = _mm_frcz_pd(rt);
1050 #else
1051             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1052 #endif
1053             twovfeps         = _mm_add_pd(vfeps,vfeps);
1054             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1055
1056             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1057             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1058             F                = _mm_setzero_pd();
1059             GMX_MM_TRANSPOSE2_PD(Y,F);
1060             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1061             H                = _mm_setzero_pd();
1062             GMX_MM_TRANSPOSE2_PD(G,H);
1063             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1064             VV               = _mm_macc_pd(vfeps,Fp,Y);
1065             velec            = _mm_mul_pd(qq21,VV);
1066             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1067             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1068
1069             /* Update potential sum for this i atom from the interaction with this j atom. */
1070             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1071             velecsum         = _mm_add_pd(velecsum,velec);
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1076
1077             /* Update vectorial force */
1078             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1079             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1080             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1081
1082             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1083             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1084             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             r22              = _mm_mul_pd(rsq22,rinv22);
1091
1092             /* Calculate table index by multiplying r with table scale and truncate to integer */
1093             rt               = _mm_mul_pd(r22,vftabscale);
1094             vfitab           = _mm_cvttpd_epi32(rt);
1095 #ifdef __XOP__
1096             vfeps            = _mm_frcz_pd(rt);
1097 #else
1098             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1099 #endif
1100             twovfeps         = _mm_add_pd(vfeps,vfeps);
1101             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1102
1103             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1104             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1105             F                = _mm_setzero_pd();
1106             GMX_MM_TRANSPOSE2_PD(Y,F);
1107             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1108             H                = _mm_setzero_pd();
1109             GMX_MM_TRANSPOSE2_PD(G,H);
1110             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1111             VV               = _mm_macc_pd(vfeps,Fp,Y);
1112             velec            = _mm_mul_pd(qq22,VV);
1113             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1114             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1115
1116             /* Update potential sum for this i atom from the interaction with this j atom. */
1117             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1118             velecsum         = _mm_add_pd(velecsum,velec);
1119
1120             fscal            = felec;
1121
1122             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1123
1124             /* Update vectorial force */
1125             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1126             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1127             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1128
1129             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1130             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1131             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             r23              = _mm_mul_pd(rsq23,rinv23);
1138
1139             /* Calculate table index by multiplying r with table scale and truncate to integer */
1140             rt               = _mm_mul_pd(r23,vftabscale);
1141             vfitab           = _mm_cvttpd_epi32(rt);
1142 #ifdef __XOP__
1143             vfeps            = _mm_frcz_pd(rt);
1144 #else
1145             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1146 #endif
1147             twovfeps         = _mm_add_pd(vfeps,vfeps);
1148             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1149
1150             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1151             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1152             F                = _mm_setzero_pd();
1153             GMX_MM_TRANSPOSE2_PD(Y,F);
1154             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1155             H                = _mm_setzero_pd();
1156             GMX_MM_TRANSPOSE2_PD(G,H);
1157             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1158             VV               = _mm_macc_pd(vfeps,Fp,Y);
1159             velec            = _mm_mul_pd(qq23,VV);
1160             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1161             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
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             /* Update vectorial force */
1172             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1173             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1174             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1175
1176             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1177             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1178             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1179
1180             /**************************
1181              * CALCULATE INTERACTIONS *
1182              **************************/
1183
1184             r31              = _mm_mul_pd(rsq31,rinv31);
1185
1186             /* Calculate table index by multiplying r with table scale and truncate to integer */
1187             rt               = _mm_mul_pd(r31,vftabscale);
1188             vfitab           = _mm_cvttpd_epi32(rt);
1189 #ifdef __XOP__
1190             vfeps            = _mm_frcz_pd(rt);
1191 #else
1192             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1193 #endif
1194             twovfeps         = _mm_add_pd(vfeps,vfeps);
1195             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1196
1197             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1198             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1199             F                = _mm_setzero_pd();
1200             GMX_MM_TRANSPOSE2_PD(Y,F);
1201             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1202             H                = _mm_setzero_pd();
1203             GMX_MM_TRANSPOSE2_PD(G,H);
1204             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1205             VV               = _mm_macc_pd(vfeps,Fp,Y);
1206             velec            = _mm_mul_pd(qq31,VV);
1207             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1208             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1209
1210             /* Update potential sum for this i atom from the interaction with this j atom. */
1211             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1212             velecsum         = _mm_add_pd(velecsum,velec);
1213
1214             fscal            = felec;
1215
1216             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1217
1218             /* Update vectorial force */
1219             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1220             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1221             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1222
1223             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1224             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1225             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1226
1227             /**************************
1228              * CALCULATE INTERACTIONS *
1229              **************************/
1230
1231             r32              = _mm_mul_pd(rsq32,rinv32);
1232
1233             /* Calculate table index by multiplying r with table scale and truncate to integer */
1234             rt               = _mm_mul_pd(r32,vftabscale);
1235             vfitab           = _mm_cvttpd_epi32(rt);
1236 #ifdef __XOP__
1237             vfeps            = _mm_frcz_pd(rt);
1238 #else
1239             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1240 #endif
1241             twovfeps         = _mm_add_pd(vfeps,vfeps);
1242             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1243
1244             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1245             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1246             F                = _mm_setzero_pd();
1247             GMX_MM_TRANSPOSE2_PD(Y,F);
1248             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1249             H                = _mm_setzero_pd();
1250             GMX_MM_TRANSPOSE2_PD(G,H);
1251             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1252             VV               = _mm_macc_pd(vfeps,Fp,Y);
1253             velec            = _mm_mul_pd(qq32,VV);
1254             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1255             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1256
1257             /* Update potential sum for this i atom from the interaction with this j atom. */
1258             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1259             velecsum         = _mm_add_pd(velecsum,velec);
1260
1261             fscal            = felec;
1262
1263             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1264
1265             /* Update vectorial force */
1266             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1267             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1268             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1269
1270             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1271             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1272             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1273
1274             /**************************
1275              * CALCULATE INTERACTIONS *
1276              **************************/
1277
1278             r33              = _mm_mul_pd(rsq33,rinv33);
1279
1280             /* Calculate table index by multiplying r with table scale and truncate to integer */
1281             rt               = _mm_mul_pd(r33,vftabscale);
1282             vfitab           = _mm_cvttpd_epi32(rt);
1283 #ifdef __XOP__
1284             vfeps            = _mm_frcz_pd(rt);
1285 #else
1286             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1287 #endif
1288             twovfeps         = _mm_add_pd(vfeps,vfeps);
1289             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1290
1291             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1292             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1293             F                = _mm_setzero_pd();
1294             GMX_MM_TRANSPOSE2_PD(Y,F);
1295             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1296             H                = _mm_setzero_pd();
1297             GMX_MM_TRANSPOSE2_PD(G,H);
1298             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1299             VV               = _mm_macc_pd(vfeps,Fp,Y);
1300             velec            = _mm_mul_pd(qq33,VV);
1301             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1302             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1303
1304             /* Update potential sum for this i atom from the interaction with this j atom. */
1305             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1306             velecsum         = _mm_add_pd(velecsum,velec);
1307
1308             fscal            = felec;
1309
1310             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1311
1312             /* Update vectorial force */
1313             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1314             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1315             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1316
1317             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1318             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1319             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1320
1321             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1322
1323             /* Inner loop uses 476 flops */
1324         }
1325
1326         /* End of innermost loop */
1327
1328         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1329                                               f+i_coord_offset,fshift+i_shift_offset);
1330
1331         ggid                        = gid[iidx];
1332         /* Update potential energies */
1333         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1334         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1335
1336         /* Increment number of inner iterations */
1337         inneriter                  += j_index_end - j_index_start;
1338
1339         /* Outer loop uses 26 flops */
1340     }
1341
1342     /* Increment number of outer iterations */
1343     outeriter        += nri;
1344
1345     /* Update outer/inner flops */
1346
1347     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*476);
1348 }
1349 /*
1350  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1351  * Electrostatics interaction: CubicSplineTable
1352  * VdW interaction:            CubicSplineTable
1353  * Geometry:                   Water4-Water4
1354  * Calculate force/pot:        Force
1355  */
1356 void
1357 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1358                     (t_nblist                    * gmx_restrict       nlist,
1359                      rvec                        * gmx_restrict          xx,
1360                      rvec                        * gmx_restrict          ff,
1361                      t_forcerec                  * gmx_restrict          fr,
1362                      t_mdatoms                   * gmx_restrict     mdatoms,
1363                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1364                      t_nrnb                      * gmx_restrict        nrnb)
1365 {
1366     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1367      * just 0 for non-waters.
1368      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1369      * jnr indices corresponding to data put in the four positions in the SIMD register.
1370      */
1371     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1372     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1373     int              jnrA,jnrB;
1374     int              j_coord_offsetA,j_coord_offsetB;
1375     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1376     real             rcutoff_scalar;
1377     real             *shiftvec,*fshift,*x,*f;
1378     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1379     int              vdwioffset0;
1380     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1381     int              vdwioffset1;
1382     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1383     int              vdwioffset2;
1384     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1385     int              vdwioffset3;
1386     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1387     int              vdwjidx0A,vdwjidx0B;
1388     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1389     int              vdwjidx1A,vdwjidx1B;
1390     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1391     int              vdwjidx2A,vdwjidx2B;
1392     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1393     int              vdwjidx3A,vdwjidx3B;
1394     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1395     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1396     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1397     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1398     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1399     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1400     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1401     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1402     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1403     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1404     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1405     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1406     real             *charge;
1407     int              nvdwtype;
1408     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1409     int              *vdwtype;
1410     real             *vdwparam;
1411     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1412     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1413     __m128i          vfitab;
1414     __m128i          ifour       = _mm_set1_epi32(4);
1415     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1416     real             *vftab;
1417     __m128d          dummy_mask,cutoff_mask;
1418     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1419     __m128d          one     = _mm_set1_pd(1.0);
1420     __m128d          two     = _mm_set1_pd(2.0);
1421     x                = xx[0];
1422     f                = ff[0];
1423
1424     nri              = nlist->nri;
1425     iinr             = nlist->iinr;
1426     jindex           = nlist->jindex;
1427     jjnr             = nlist->jjnr;
1428     shiftidx         = nlist->shift;
1429     gid              = nlist->gid;
1430     shiftvec         = fr->shift_vec[0];
1431     fshift           = fr->fshift[0];
1432     facel            = _mm_set1_pd(fr->epsfac);
1433     charge           = mdatoms->chargeA;
1434     nvdwtype         = fr->ntype;
1435     vdwparam         = fr->nbfp;
1436     vdwtype          = mdatoms->typeA;
1437
1438     vftab            = kernel_data->table_elec_vdw->data;
1439     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
1440
1441     /* Setup water-specific parameters */
1442     inr              = nlist->iinr[0];
1443     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1444     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1445     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1446     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1447
1448     jq1              = _mm_set1_pd(charge[inr+1]);
1449     jq2              = _mm_set1_pd(charge[inr+2]);
1450     jq3              = _mm_set1_pd(charge[inr+3]);
1451     vdwjidx0A        = 2*vdwtype[inr+0];
1452     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1453     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1454     qq11             = _mm_mul_pd(iq1,jq1);
1455     qq12             = _mm_mul_pd(iq1,jq2);
1456     qq13             = _mm_mul_pd(iq1,jq3);
1457     qq21             = _mm_mul_pd(iq2,jq1);
1458     qq22             = _mm_mul_pd(iq2,jq2);
1459     qq23             = _mm_mul_pd(iq2,jq3);
1460     qq31             = _mm_mul_pd(iq3,jq1);
1461     qq32             = _mm_mul_pd(iq3,jq2);
1462     qq33             = _mm_mul_pd(iq3,jq3);
1463
1464     /* Avoid stupid compiler warnings */
1465     jnrA = jnrB = 0;
1466     j_coord_offsetA = 0;
1467     j_coord_offsetB = 0;
1468
1469     outeriter        = 0;
1470     inneriter        = 0;
1471
1472     /* Start outer loop over neighborlists */
1473     for(iidx=0; iidx<nri; iidx++)
1474     {
1475         /* Load shift vector for this list */
1476         i_shift_offset   = DIM*shiftidx[iidx];
1477
1478         /* Load limits for loop over neighbors */
1479         j_index_start    = jindex[iidx];
1480         j_index_end      = jindex[iidx+1];
1481
1482         /* Get outer coordinate index */
1483         inr              = iinr[iidx];
1484         i_coord_offset   = DIM*inr;
1485
1486         /* Load i particle coords and add shift vector */
1487         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1488                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1489
1490         fix0             = _mm_setzero_pd();
1491         fiy0             = _mm_setzero_pd();
1492         fiz0             = _mm_setzero_pd();
1493         fix1             = _mm_setzero_pd();
1494         fiy1             = _mm_setzero_pd();
1495         fiz1             = _mm_setzero_pd();
1496         fix2             = _mm_setzero_pd();
1497         fiy2             = _mm_setzero_pd();
1498         fiz2             = _mm_setzero_pd();
1499         fix3             = _mm_setzero_pd();
1500         fiy3             = _mm_setzero_pd();
1501         fiz3             = _mm_setzero_pd();
1502
1503         /* Start inner kernel loop */
1504         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1505         {
1506
1507             /* Get j neighbor index, and coordinate index */
1508             jnrA             = jjnr[jidx];
1509             jnrB             = jjnr[jidx+1];
1510             j_coord_offsetA  = DIM*jnrA;
1511             j_coord_offsetB  = DIM*jnrB;
1512
1513             /* load j atom coordinates */
1514             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1515                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1516                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1517
1518             /* Calculate displacement vector */
1519             dx00             = _mm_sub_pd(ix0,jx0);
1520             dy00             = _mm_sub_pd(iy0,jy0);
1521             dz00             = _mm_sub_pd(iz0,jz0);
1522             dx11             = _mm_sub_pd(ix1,jx1);
1523             dy11             = _mm_sub_pd(iy1,jy1);
1524             dz11             = _mm_sub_pd(iz1,jz1);
1525             dx12             = _mm_sub_pd(ix1,jx2);
1526             dy12             = _mm_sub_pd(iy1,jy2);
1527             dz12             = _mm_sub_pd(iz1,jz2);
1528             dx13             = _mm_sub_pd(ix1,jx3);
1529             dy13             = _mm_sub_pd(iy1,jy3);
1530             dz13             = _mm_sub_pd(iz1,jz3);
1531             dx21             = _mm_sub_pd(ix2,jx1);
1532             dy21             = _mm_sub_pd(iy2,jy1);
1533             dz21             = _mm_sub_pd(iz2,jz1);
1534             dx22             = _mm_sub_pd(ix2,jx2);
1535             dy22             = _mm_sub_pd(iy2,jy2);
1536             dz22             = _mm_sub_pd(iz2,jz2);
1537             dx23             = _mm_sub_pd(ix2,jx3);
1538             dy23             = _mm_sub_pd(iy2,jy3);
1539             dz23             = _mm_sub_pd(iz2,jz3);
1540             dx31             = _mm_sub_pd(ix3,jx1);
1541             dy31             = _mm_sub_pd(iy3,jy1);
1542             dz31             = _mm_sub_pd(iz3,jz1);
1543             dx32             = _mm_sub_pd(ix3,jx2);
1544             dy32             = _mm_sub_pd(iy3,jy2);
1545             dz32             = _mm_sub_pd(iz3,jz2);
1546             dx33             = _mm_sub_pd(ix3,jx3);
1547             dy33             = _mm_sub_pd(iy3,jy3);
1548             dz33             = _mm_sub_pd(iz3,jz3);
1549
1550             /* Calculate squared distance and things based on it */
1551             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1552             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1553             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1554             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1555             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1556             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1557             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1558             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1559             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1560             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1561
1562             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1563             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1564             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1565             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1566             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1567             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1568             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1569             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1570             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1571             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1572
1573             fjx0             = _mm_setzero_pd();
1574             fjy0             = _mm_setzero_pd();
1575             fjz0             = _mm_setzero_pd();
1576             fjx1             = _mm_setzero_pd();
1577             fjy1             = _mm_setzero_pd();
1578             fjz1             = _mm_setzero_pd();
1579             fjx2             = _mm_setzero_pd();
1580             fjy2             = _mm_setzero_pd();
1581             fjz2             = _mm_setzero_pd();
1582             fjx3             = _mm_setzero_pd();
1583             fjy3             = _mm_setzero_pd();
1584             fjz3             = _mm_setzero_pd();
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             r00              = _mm_mul_pd(rsq00,rinv00);
1591
1592             /* Calculate table index by multiplying r with table scale and truncate to integer */
1593             rt               = _mm_mul_pd(r00,vftabscale);
1594             vfitab           = _mm_cvttpd_epi32(rt);
1595 #ifdef __XOP__
1596             vfeps            = _mm_frcz_pd(rt);
1597 #else
1598             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1599 #endif
1600             twovfeps         = _mm_add_pd(vfeps,vfeps);
1601             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1602
1603             /* CUBIC SPLINE TABLE DISPERSION */
1604             vfitab           = _mm_add_epi32(vfitab,ifour);
1605             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1606             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1607             GMX_MM_TRANSPOSE2_PD(Y,F);
1608             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1609             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1610             GMX_MM_TRANSPOSE2_PD(G,H);
1611             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1612             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1613             fvdw6            = _mm_mul_pd(c6_00,FF);
1614
1615             /* CUBIC SPLINE TABLE REPULSION */
1616             vfitab           = _mm_add_epi32(vfitab,ifour);
1617             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1618             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1619             GMX_MM_TRANSPOSE2_PD(Y,F);
1620             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1621             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1622             GMX_MM_TRANSPOSE2_PD(G,H);
1623             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1624             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1625             fvdw12           = _mm_mul_pd(c12_00,FF);
1626             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1627
1628             fscal            = fvdw;
1629
1630             /* Update vectorial force */
1631             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1632             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1633             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1634
1635             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1636             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1637             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1638
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             r11              = _mm_mul_pd(rsq11,rinv11);
1644
1645             /* Calculate table index by multiplying r with table scale and truncate to integer */
1646             rt               = _mm_mul_pd(r11,vftabscale);
1647             vfitab           = _mm_cvttpd_epi32(rt);
1648 #ifdef __XOP__
1649             vfeps            = _mm_frcz_pd(rt);
1650 #else
1651             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1652 #endif
1653             twovfeps         = _mm_add_pd(vfeps,vfeps);
1654             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1655
1656             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1657             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1658             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1659             GMX_MM_TRANSPOSE2_PD(Y,F);
1660             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1661             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1662             GMX_MM_TRANSPOSE2_PD(G,H);
1663             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1664             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1665             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1666
1667             fscal            = felec;
1668
1669             /* Update vectorial force */
1670             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1671             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1672             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1673
1674             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1675             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1676             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1677
1678             /**************************
1679              * CALCULATE INTERACTIONS *
1680              **************************/
1681
1682             r12              = _mm_mul_pd(rsq12,rinv12);
1683
1684             /* Calculate table index by multiplying r with table scale and truncate to integer */
1685             rt               = _mm_mul_pd(r12,vftabscale);
1686             vfitab           = _mm_cvttpd_epi32(rt);
1687 #ifdef __XOP__
1688             vfeps            = _mm_frcz_pd(rt);
1689 #else
1690             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1691 #endif
1692             twovfeps         = _mm_add_pd(vfeps,vfeps);
1693             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1694
1695             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1696             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1697             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1698             GMX_MM_TRANSPOSE2_PD(Y,F);
1699             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1700             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1701             GMX_MM_TRANSPOSE2_PD(G,H);
1702             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1703             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1704             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1705
1706             fscal            = felec;
1707
1708             /* Update vectorial force */
1709             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1710             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1711             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1712
1713             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1714             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1715             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             r13              = _mm_mul_pd(rsq13,rinv13);
1722
1723             /* Calculate table index by multiplying r with table scale and truncate to integer */
1724             rt               = _mm_mul_pd(r13,vftabscale);
1725             vfitab           = _mm_cvttpd_epi32(rt);
1726 #ifdef __XOP__
1727             vfeps            = _mm_frcz_pd(rt);
1728 #else
1729             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1730 #endif
1731             twovfeps         = _mm_add_pd(vfeps,vfeps);
1732             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1733
1734             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1735             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1736             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1737             GMX_MM_TRANSPOSE2_PD(Y,F);
1738             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1739             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1740             GMX_MM_TRANSPOSE2_PD(G,H);
1741             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1742             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1743             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1744
1745             fscal            = felec;
1746
1747             /* Update vectorial force */
1748             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1749             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1750             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1751
1752             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1753             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1754             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1755
1756             /**************************
1757              * CALCULATE INTERACTIONS *
1758              **************************/
1759
1760             r21              = _mm_mul_pd(rsq21,rinv21);
1761
1762             /* Calculate table index by multiplying r with table scale and truncate to integer */
1763             rt               = _mm_mul_pd(r21,vftabscale);
1764             vfitab           = _mm_cvttpd_epi32(rt);
1765 #ifdef __XOP__
1766             vfeps            = _mm_frcz_pd(rt);
1767 #else
1768             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1769 #endif
1770             twovfeps         = _mm_add_pd(vfeps,vfeps);
1771             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1772
1773             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1774             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1775             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1776             GMX_MM_TRANSPOSE2_PD(Y,F);
1777             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1778             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1779             GMX_MM_TRANSPOSE2_PD(G,H);
1780             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1781             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1782             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1783
1784             fscal            = felec;
1785
1786             /* Update vectorial force */
1787             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1788             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1789             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1790
1791             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1792             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1793             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1794
1795             /**************************
1796              * CALCULATE INTERACTIONS *
1797              **************************/
1798
1799             r22              = _mm_mul_pd(rsq22,rinv22);
1800
1801             /* Calculate table index by multiplying r with table scale and truncate to integer */
1802             rt               = _mm_mul_pd(r22,vftabscale);
1803             vfitab           = _mm_cvttpd_epi32(rt);
1804 #ifdef __XOP__
1805             vfeps            = _mm_frcz_pd(rt);
1806 #else
1807             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1808 #endif
1809             twovfeps         = _mm_add_pd(vfeps,vfeps);
1810             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1811
1812             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1813             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1814             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1815             GMX_MM_TRANSPOSE2_PD(Y,F);
1816             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1817             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1818             GMX_MM_TRANSPOSE2_PD(G,H);
1819             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1820             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1821             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1822
1823             fscal            = felec;
1824
1825             /* Update vectorial force */
1826             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1827             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1828             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1829
1830             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1831             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1832             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1833
1834             /**************************
1835              * CALCULATE INTERACTIONS *
1836              **************************/
1837
1838             r23              = _mm_mul_pd(rsq23,rinv23);
1839
1840             /* Calculate table index by multiplying r with table scale and truncate to integer */
1841             rt               = _mm_mul_pd(r23,vftabscale);
1842             vfitab           = _mm_cvttpd_epi32(rt);
1843 #ifdef __XOP__
1844             vfeps            = _mm_frcz_pd(rt);
1845 #else
1846             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1847 #endif
1848             twovfeps         = _mm_add_pd(vfeps,vfeps);
1849             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1850
1851             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1852             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1853             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1854             GMX_MM_TRANSPOSE2_PD(Y,F);
1855             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1856             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1857             GMX_MM_TRANSPOSE2_PD(G,H);
1858             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1859             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1860             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1861
1862             fscal            = felec;
1863
1864             /* Update vectorial force */
1865             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1866             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1867             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1868
1869             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1870             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1871             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1872
1873             /**************************
1874              * CALCULATE INTERACTIONS *
1875              **************************/
1876
1877             r31              = _mm_mul_pd(rsq31,rinv31);
1878
1879             /* Calculate table index by multiplying r with table scale and truncate to integer */
1880             rt               = _mm_mul_pd(r31,vftabscale);
1881             vfitab           = _mm_cvttpd_epi32(rt);
1882 #ifdef __XOP__
1883             vfeps            = _mm_frcz_pd(rt);
1884 #else
1885             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1886 #endif
1887             twovfeps         = _mm_add_pd(vfeps,vfeps);
1888             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1889
1890             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1891             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1892             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1893             GMX_MM_TRANSPOSE2_PD(Y,F);
1894             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1895             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1896             GMX_MM_TRANSPOSE2_PD(G,H);
1897             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1898             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1899             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1900
1901             fscal            = felec;
1902
1903             /* Update vectorial force */
1904             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1905             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1906             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1907
1908             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1909             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1910             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1911
1912             /**************************
1913              * CALCULATE INTERACTIONS *
1914              **************************/
1915
1916             r32              = _mm_mul_pd(rsq32,rinv32);
1917
1918             /* Calculate table index by multiplying r with table scale and truncate to integer */
1919             rt               = _mm_mul_pd(r32,vftabscale);
1920             vfitab           = _mm_cvttpd_epi32(rt);
1921 #ifdef __XOP__
1922             vfeps            = _mm_frcz_pd(rt);
1923 #else
1924             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1925 #endif
1926             twovfeps         = _mm_add_pd(vfeps,vfeps);
1927             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1928
1929             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1930             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1931             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1932             GMX_MM_TRANSPOSE2_PD(Y,F);
1933             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1934             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1935             GMX_MM_TRANSPOSE2_PD(G,H);
1936             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1937             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1938             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1939
1940             fscal            = felec;
1941
1942             /* Update vectorial force */
1943             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1944             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1945             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1946
1947             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1948             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1949             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1950
1951             /**************************
1952              * CALCULATE INTERACTIONS *
1953              **************************/
1954
1955             r33              = _mm_mul_pd(rsq33,rinv33);
1956
1957             /* Calculate table index by multiplying r with table scale and truncate to integer */
1958             rt               = _mm_mul_pd(r33,vftabscale);
1959             vfitab           = _mm_cvttpd_epi32(rt);
1960 #ifdef __XOP__
1961             vfeps            = _mm_frcz_pd(rt);
1962 #else
1963             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1964 #endif
1965             twovfeps         = _mm_add_pd(vfeps,vfeps);
1966             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1967
1968             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1969             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1970             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1971             GMX_MM_TRANSPOSE2_PD(Y,F);
1972             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1973             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1974             GMX_MM_TRANSPOSE2_PD(G,H);
1975             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1976             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1977             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1978
1979             fscal            = felec;
1980
1981             /* Update vectorial force */
1982             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1983             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1984             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1985
1986             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1987             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1988             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1989
1990             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);
1991
1992             /* Inner loop uses 432 flops */
1993         }
1994
1995         if(jidx<j_index_end)
1996         {
1997
1998             jnrA             = jjnr[jidx];
1999             j_coord_offsetA  = DIM*jnrA;
2000
2001             /* load j atom coordinates */
2002             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2003                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2004                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2005
2006             /* Calculate displacement vector */
2007             dx00             = _mm_sub_pd(ix0,jx0);
2008             dy00             = _mm_sub_pd(iy0,jy0);
2009             dz00             = _mm_sub_pd(iz0,jz0);
2010             dx11             = _mm_sub_pd(ix1,jx1);
2011             dy11             = _mm_sub_pd(iy1,jy1);
2012             dz11             = _mm_sub_pd(iz1,jz1);
2013             dx12             = _mm_sub_pd(ix1,jx2);
2014             dy12             = _mm_sub_pd(iy1,jy2);
2015             dz12             = _mm_sub_pd(iz1,jz2);
2016             dx13             = _mm_sub_pd(ix1,jx3);
2017             dy13             = _mm_sub_pd(iy1,jy3);
2018             dz13             = _mm_sub_pd(iz1,jz3);
2019             dx21             = _mm_sub_pd(ix2,jx1);
2020             dy21             = _mm_sub_pd(iy2,jy1);
2021             dz21             = _mm_sub_pd(iz2,jz1);
2022             dx22             = _mm_sub_pd(ix2,jx2);
2023             dy22             = _mm_sub_pd(iy2,jy2);
2024             dz22             = _mm_sub_pd(iz2,jz2);
2025             dx23             = _mm_sub_pd(ix2,jx3);
2026             dy23             = _mm_sub_pd(iy2,jy3);
2027             dz23             = _mm_sub_pd(iz2,jz3);
2028             dx31             = _mm_sub_pd(ix3,jx1);
2029             dy31             = _mm_sub_pd(iy3,jy1);
2030             dz31             = _mm_sub_pd(iz3,jz1);
2031             dx32             = _mm_sub_pd(ix3,jx2);
2032             dy32             = _mm_sub_pd(iy3,jy2);
2033             dz32             = _mm_sub_pd(iz3,jz2);
2034             dx33             = _mm_sub_pd(ix3,jx3);
2035             dy33             = _mm_sub_pd(iy3,jy3);
2036             dz33             = _mm_sub_pd(iz3,jz3);
2037
2038             /* Calculate squared distance and things based on it */
2039             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2040             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2041             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2042             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2043             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2044             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2045             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2046             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2047             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2048             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2049
2050             rinv00           = gmx_mm_invsqrt_pd(rsq00);
2051             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2052             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2053             rinv13           = gmx_mm_invsqrt_pd(rsq13);
2054             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2055             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2056             rinv23           = gmx_mm_invsqrt_pd(rsq23);
2057             rinv31           = gmx_mm_invsqrt_pd(rsq31);
2058             rinv32           = gmx_mm_invsqrt_pd(rsq32);
2059             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2060
2061             fjx0             = _mm_setzero_pd();
2062             fjy0             = _mm_setzero_pd();
2063             fjz0             = _mm_setzero_pd();
2064             fjx1             = _mm_setzero_pd();
2065             fjy1             = _mm_setzero_pd();
2066             fjz1             = _mm_setzero_pd();
2067             fjx2             = _mm_setzero_pd();
2068             fjy2             = _mm_setzero_pd();
2069             fjz2             = _mm_setzero_pd();
2070             fjx3             = _mm_setzero_pd();
2071             fjy3             = _mm_setzero_pd();
2072             fjz3             = _mm_setzero_pd();
2073
2074             /**************************
2075              * CALCULATE INTERACTIONS *
2076              **************************/
2077
2078             r00              = _mm_mul_pd(rsq00,rinv00);
2079
2080             /* Calculate table index by multiplying r with table scale and truncate to integer */
2081             rt               = _mm_mul_pd(r00,vftabscale);
2082             vfitab           = _mm_cvttpd_epi32(rt);
2083 #ifdef __XOP__
2084             vfeps            = _mm_frcz_pd(rt);
2085 #else
2086             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2087 #endif
2088             twovfeps         = _mm_add_pd(vfeps,vfeps);
2089             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2090
2091             /* CUBIC SPLINE TABLE DISPERSION */
2092             vfitab           = _mm_add_epi32(vfitab,ifour);
2093             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2094             F                = _mm_setzero_pd();
2095             GMX_MM_TRANSPOSE2_PD(Y,F);
2096             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2097             H                = _mm_setzero_pd();
2098             GMX_MM_TRANSPOSE2_PD(G,H);
2099             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2100             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2101             fvdw6            = _mm_mul_pd(c6_00,FF);
2102
2103             /* CUBIC SPLINE TABLE REPULSION */
2104             vfitab           = _mm_add_epi32(vfitab,ifour);
2105             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2106             F                = _mm_setzero_pd();
2107             GMX_MM_TRANSPOSE2_PD(Y,F);
2108             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2109             H                = _mm_setzero_pd();
2110             GMX_MM_TRANSPOSE2_PD(G,H);
2111             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2112             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2113             fvdw12           = _mm_mul_pd(c12_00,FF);
2114             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2115
2116             fscal            = fvdw;
2117
2118             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2119
2120             /* Update vectorial force */
2121             fix0             = _mm_macc_pd(dx00,fscal,fix0);
2122             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
2123             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
2124
2125             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
2126             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
2127             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
2128
2129             /**************************
2130              * CALCULATE INTERACTIONS *
2131              **************************/
2132
2133             r11              = _mm_mul_pd(rsq11,rinv11);
2134
2135             /* Calculate table index by multiplying r with table scale and truncate to integer */
2136             rt               = _mm_mul_pd(r11,vftabscale);
2137             vfitab           = _mm_cvttpd_epi32(rt);
2138 #ifdef __XOP__
2139             vfeps            = _mm_frcz_pd(rt);
2140 #else
2141             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2142 #endif
2143             twovfeps         = _mm_add_pd(vfeps,vfeps);
2144             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2145
2146             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2147             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2148             F                = _mm_setzero_pd();
2149             GMX_MM_TRANSPOSE2_PD(Y,F);
2150             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2151             H                = _mm_setzero_pd();
2152             GMX_MM_TRANSPOSE2_PD(G,H);
2153             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2154             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2155             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2156
2157             fscal            = felec;
2158
2159             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2160
2161             /* Update vectorial force */
2162             fix1             = _mm_macc_pd(dx11,fscal,fix1);
2163             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
2164             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
2165
2166             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
2167             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
2168             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
2169
2170             /**************************
2171              * CALCULATE INTERACTIONS *
2172              **************************/
2173
2174             r12              = _mm_mul_pd(rsq12,rinv12);
2175
2176             /* Calculate table index by multiplying r with table scale and truncate to integer */
2177             rt               = _mm_mul_pd(r12,vftabscale);
2178             vfitab           = _mm_cvttpd_epi32(rt);
2179 #ifdef __XOP__
2180             vfeps            = _mm_frcz_pd(rt);
2181 #else
2182             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2183 #endif
2184             twovfeps         = _mm_add_pd(vfeps,vfeps);
2185             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2186
2187             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2188             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2189             F                = _mm_setzero_pd();
2190             GMX_MM_TRANSPOSE2_PD(Y,F);
2191             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2192             H                = _mm_setzero_pd();
2193             GMX_MM_TRANSPOSE2_PD(G,H);
2194             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2195             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2196             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2197
2198             fscal            = felec;
2199
2200             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2201
2202             /* Update vectorial force */
2203             fix1             = _mm_macc_pd(dx12,fscal,fix1);
2204             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
2205             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
2206
2207             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
2208             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
2209             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
2210
2211             /**************************
2212              * CALCULATE INTERACTIONS *
2213              **************************/
2214
2215             r13              = _mm_mul_pd(rsq13,rinv13);
2216
2217             /* Calculate table index by multiplying r with table scale and truncate to integer */
2218             rt               = _mm_mul_pd(r13,vftabscale);
2219             vfitab           = _mm_cvttpd_epi32(rt);
2220 #ifdef __XOP__
2221             vfeps            = _mm_frcz_pd(rt);
2222 #else
2223             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2224 #endif
2225             twovfeps         = _mm_add_pd(vfeps,vfeps);
2226             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2227
2228             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2229             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2230             F                = _mm_setzero_pd();
2231             GMX_MM_TRANSPOSE2_PD(Y,F);
2232             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2233             H                = _mm_setzero_pd();
2234             GMX_MM_TRANSPOSE2_PD(G,H);
2235             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2236             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2237             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2238
2239             fscal            = felec;
2240
2241             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2242
2243             /* Update vectorial force */
2244             fix1             = _mm_macc_pd(dx13,fscal,fix1);
2245             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
2246             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
2247
2248             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
2249             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
2250             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
2251
2252             /**************************
2253              * CALCULATE INTERACTIONS *
2254              **************************/
2255
2256             r21              = _mm_mul_pd(rsq21,rinv21);
2257
2258             /* Calculate table index by multiplying r with table scale and truncate to integer */
2259             rt               = _mm_mul_pd(r21,vftabscale);
2260             vfitab           = _mm_cvttpd_epi32(rt);
2261 #ifdef __XOP__
2262             vfeps            = _mm_frcz_pd(rt);
2263 #else
2264             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2265 #endif
2266             twovfeps         = _mm_add_pd(vfeps,vfeps);
2267             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2268
2269             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2270             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2271             F                = _mm_setzero_pd();
2272             GMX_MM_TRANSPOSE2_PD(Y,F);
2273             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2274             H                = _mm_setzero_pd();
2275             GMX_MM_TRANSPOSE2_PD(G,H);
2276             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2277             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2278             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2279
2280             fscal            = felec;
2281
2282             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2283
2284             /* Update vectorial force */
2285             fix2             = _mm_macc_pd(dx21,fscal,fix2);
2286             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
2287             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
2288
2289             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
2290             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
2291             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
2292
2293             /**************************
2294              * CALCULATE INTERACTIONS *
2295              **************************/
2296
2297             r22              = _mm_mul_pd(rsq22,rinv22);
2298
2299             /* Calculate table index by multiplying r with table scale and truncate to integer */
2300             rt               = _mm_mul_pd(r22,vftabscale);
2301             vfitab           = _mm_cvttpd_epi32(rt);
2302 #ifdef __XOP__
2303             vfeps            = _mm_frcz_pd(rt);
2304 #else
2305             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2306 #endif
2307             twovfeps         = _mm_add_pd(vfeps,vfeps);
2308             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2309
2310             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2311             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2312             F                = _mm_setzero_pd();
2313             GMX_MM_TRANSPOSE2_PD(Y,F);
2314             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2315             H                = _mm_setzero_pd();
2316             GMX_MM_TRANSPOSE2_PD(G,H);
2317             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2318             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2319             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2320
2321             fscal            = felec;
2322
2323             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2324
2325             /* Update vectorial force */
2326             fix2             = _mm_macc_pd(dx22,fscal,fix2);
2327             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
2328             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
2329
2330             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
2331             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
2332             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
2333
2334             /**************************
2335              * CALCULATE INTERACTIONS *
2336              **************************/
2337
2338             r23              = _mm_mul_pd(rsq23,rinv23);
2339
2340             /* Calculate table index by multiplying r with table scale and truncate to integer */
2341             rt               = _mm_mul_pd(r23,vftabscale);
2342             vfitab           = _mm_cvttpd_epi32(rt);
2343 #ifdef __XOP__
2344             vfeps            = _mm_frcz_pd(rt);
2345 #else
2346             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2347 #endif
2348             twovfeps         = _mm_add_pd(vfeps,vfeps);
2349             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2350
2351             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2352             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2353             F                = _mm_setzero_pd();
2354             GMX_MM_TRANSPOSE2_PD(Y,F);
2355             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2356             H                = _mm_setzero_pd();
2357             GMX_MM_TRANSPOSE2_PD(G,H);
2358             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2359             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2360             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2361
2362             fscal            = felec;
2363
2364             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2365
2366             /* Update vectorial force */
2367             fix2             = _mm_macc_pd(dx23,fscal,fix2);
2368             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
2369             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
2370
2371             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
2372             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
2373             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
2374
2375             /**************************
2376              * CALCULATE INTERACTIONS *
2377              **************************/
2378
2379             r31              = _mm_mul_pd(rsq31,rinv31);
2380
2381             /* Calculate table index by multiplying r with table scale and truncate to integer */
2382             rt               = _mm_mul_pd(r31,vftabscale);
2383             vfitab           = _mm_cvttpd_epi32(rt);
2384 #ifdef __XOP__
2385             vfeps            = _mm_frcz_pd(rt);
2386 #else
2387             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2388 #endif
2389             twovfeps         = _mm_add_pd(vfeps,vfeps);
2390             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2391
2392             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2393             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2394             F                = _mm_setzero_pd();
2395             GMX_MM_TRANSPOSE2_PD(Y,F);
2396             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2397             H                = _mm_setzero_pd();
2398             GMX_MM_TRANSPOSE2_PD(G,H);
2399             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2400             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2401             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2402
2403             fscal            = felec;
2404
2405             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2406
2407             /* Update vectorial force */
2408             fix3             = _mm_macc_pd(dx31,fscal,fix3);
2409             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
2410             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
2411
2412             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
2413             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
2414             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
2415
2416             /**************************
2417              * CALCULATE INTERACTIONS *
2418              **************************/
2419
2420             r32              = _mm_mul_pd(rsq32,rinv32);
2421
2422             /* Calculate table index by multiplying r with table scale and truncate to integer */
2423             rt               = _mm_mul_pd(r32,vftabscale);
2424             vfitab           = _mm_cvttpd_epi32(rt);
2425 #ifdef __XOP__
2426             vfeps            = _mm_frcz_pd(rt);
2427 #else
2428             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2429 #endif
2430             twovfeps         = _mm_add_pd(vfeps,vfeps);
2431             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2432
2433             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2434             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2435             F                = _mm_setzero_pd();
2436             GMX_MM_TRANSPOSE2_PD(Y,F);
2437             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2438             H                = _mm_setzero_pd();
2439             GMX_MM_TRANSPOSE2_PD(G,H);
2440             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2441             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2442             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2443
2444             fscal            = felec;
2445
2446             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2447
2448             /* Update vectorial force */
2449             fix3             = _mm_macc_pd(dx32,fscal,fix3);
2450             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
2451             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
2452
2453             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
2454             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
2455             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
2456
2457             /**************************
2458              * CALCULATE INTERACTIONS *
2459              **************************/
2460
2461             r33              = _mm_mul_pd(rsq33,rinv33);
2462
2463             /* Calculate table index by multiplying r with table scale and truncate to integer */
2464             rt               = _mm_mul_pd(r33,vftabscale);
2465             vfitab           = _mm_cvttpd_epi32(rt);
2466 #ifdef __XOP__
2467             vfeps            = _mm_frcz_pd(rt);
2468 #else
2469             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2470 #endif
2471             twovfeps         = _mm_add_pd(vfeps,vfeps);
2472             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2473
2474             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2475             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2476             F                = _mm_setzero_pd();
2477             GMX_MM_TRANSPOSE2_PD(Y,F);
2478             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2479             H                = _mm_setzero_pd();
2480             GMX_MM_TRANSPOSE2_PD(G,H);
2481             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2482             FF               = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2483             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2484
2485             fscal            = felec;
2486
2487             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2488
2489             /* Update vectorial force */
2490             fix3             = _mm_macc_pd(dx33,fscal,fix3);
2491             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
2492             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
2493
2494             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
2495             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
2496             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
2497
2498             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2499
2500             /* Inner loop uses 432 flops */
2501         }
2502
2503         /* End of innermost loop */
2504
2505         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2506                                               f+i_coord_offset,fshift+i_shift_offset);
2507
2508         /* Increment number of inner iterations */
2509         inneriter                  += j_index_end - j_index_start;
2510
2511         /* Outer loop uses 24 flops */
2512     }
2513
2514     /* Increment number of outer iterations */
2515     outeriter        += nri;
2516
2517     /* Update outer/inner flops */
2518
2519     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*432);
2520 }