src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     int              vdwjidx3A,vdwjidx3B;
  95     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  96     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 100     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 103     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 104     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 105     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 106     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 113     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 114     __m128i          vfitab;
 115     __m128i          ifour       = _mm_set1_epi32(4);
 116     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 117     real             *vftab;
 118     __m128d          dummy_mask,cutoff_mask;
 119     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 120     __m128d          one     = _mm_set1_pd(1.0);
 121     __m128d          two     = _mm_set1_pd(2.0);
 122     x                = xx[0];
 123     f                = ff[0];
 124
 125     nri              = nlist->nri;
 126     iinr             = nlist->iinr;
 127     jindex           = nlist->jindex;
 128     jjnr             = nlist->jjnr;
 129     shiftidx         = nlist->shift;
 130     gid              = nlist->gid;
 131     shiftvec         = fr->shift_vec[0];
 132     fshift           = fr->fshift[0];
 133     facel            = _mm_set1_pd(fr->epsfac);
 134     charge           = mdatoms->chargeA;
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_elec_vdw->data;
 140     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 145     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 146     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq1              = _mm_set1_pd(charge[inr+1]);
 150     jq2              = _mm_set1_pd(charge[inr+2]);
 151     jq3              = _mm_set1_pd(charge[inr+3]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 154     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 155     qq11             = _mm_mul_pd(iq1,jq1);
 156     qq12             = _mm_mul_pd(iq1,jq2);
 157     qq13             = _mm_mul_pd(iq1,jq3);
 158     qq21             = _mm_mul_pd(iq2,jq1);
 159     qq22             = _mm_mul_pd(iq2,jq2);
 160     qq23             = _mm_mul_pd(iq2,jq3);
 161     qq31             = _mm_mul_pd(iq3,jq1);
 162     qq32             = _mm_mul_pd(iq3,jq2);
 163     qq33             = _mm_mul_pd(iq3,jq3);
 164
 165     /* Avoid stupid compiler warnings */
 166     jnrA = jnrB = 0;
 167     j_coord_offsetA = 0;
 168     j_coord_offsetB = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     /* Start outer loop over neighborlists */
 174     for(iidx=0; iidx<nri; iidx++)
 175     {
 176         /* Load shift vector for this list */
 177         i_shift_offset   = DIM*shiftidx[iidx];
 178
 179         /* Load limits for loop over neighbors */
 180         j_index_start    = jindex[iidx];
 181         j_index_end      = jindex[iidx+1];
 182
 183         /* Get outer coordinate index */
 184         inr              = iinr[iidx];
 185         i_coord_offset   = DIM*inr;
 186
 187         /* Load i particle coords and add shift vector */
 188         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 189                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 190
 191         fix0             = _mm_setzero_pd();
 192         fiy0             = _mm_setzero_pd();
 193         fiz0             = _mm_setzero_pd();
 194         fix1             = _mm_setzero_pd();
 195         fiy1             = _mm_setzero_pd();
 196         fiz1             = _mm_setzero_pd();
 197         fix2             = _mm_setzero_pd();
 198         fiy2             = _mm_setzero_pd();
 199         fiz2             = _mm_setzero_pd();
 200         fix3             = _mm_setzero_pd();
 201         fiy3             = _mm_setzero_pd();
 202         fiz3             = _mm_setzero_pd();
 203
 204         /* Reset potential sums */
 205         velecsum         = _mm_setzero_pd();
 206         vvdwsum          = _mm_setzero_pd();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             j_coord_offsetA  = DIM*jnrA;
 216             j_coord_offsetB  = DIM*jnrB;
 217
 218             /* load j atom coordinates */
 219             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 220                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 221                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 222
 223             /* Calculate displacement vector */
 224             dx00             = _mm_sub_pd(ix0,jx0);
 225             dy00             = _mm_sub_pd(iy0,jy0);
 226             dz00             = _mm_sub_pd(iz0,jz0);
 227             dx11             = _mm_sub_pd(ix1,jx1);
 228             dy11             = _mm_sub_pd(iy1,jy1);
 229             dz11             = _mm_sub_pd(iz1,jz1);
 230             dx12             = _mm_sub_pd(ix1,jx2);
 231             dy12             = _mm_sub_pd(iy1,jy2);
 232             dz12             = _mm_sub_pd(iz1,jz2);
 233             dx13             = _mm_sub_pd(ix1,jx3);
 234             dy13             = _mm_sub_pd(iy1,jy3);
 235             dz13             = _mm_sub_pd(iz1,jz3);
 236             dx21             = _mm_sub_pd(ix2,jx1);
 237             dy21             = _mm_sub_pd(iy2,jy1);
 238             dz21             = _mm_sub_pd(iz2,jz1);
 239             dx22             = _mm_sub_pd(ix2,jx2);
 240             dy22             = _mm_sub_pd(iy2,jy2);
 241             dz22             = _mm_sub_pd(iz2,jz2);
 242             dx23             = _mm_sub_pd(ix2,jx3);
 243             dy23             = _mm_sub_pd(iy2,jy3);
 244             dz23             = _mm_sub_pd(iz2,jz3);
 245             dx31             = _mm_sub_pd(ix3,jx1);
 246             dy31             = _mm_sub_pd(iy3,jy1);
 247             dz31             = _mm_sub_pd(iz3,jz1);
 248             dx32             = _mm_sub_pd(ix3,jx2);
 249             dy32             = _mm_sub_pd(iy3,jy2);
 250             dz32             = _mm_sub_pd(iz3,jz2);
 251             dx33             = _mm_sub_pd(ix3,jx3);
 252             dy33             = _mm_sub_pd(iy3,jy3);
 253             dz33             = _mm_sub_pd(iz3,jz3);
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 257             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 258             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 259             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 260             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 261             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 262             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 263             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 264             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 265             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 266
 267             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 268             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 269             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 270             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 271             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 272             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 273             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 274             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 275             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 276             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 277
 278             fjx0             = _mm_setzero_pd();
 279             fjy0             = _mm_setzero_pd();
 280             fjz0             = _mm_setzero_pd();
 281             fjx1             = _mm_setzero_pd();
 282             fjy1             = _mm_setzero_pd();
 283             fjz1             = _mm_setzero_pd();
 284             fjx2             = _mm_setzero_pd();
 285             fjy2             = _mm_setzero_pd();
 286             fjz2             = _mm_setzero_pd();
 287             fjx3             = _mm_setzero_pd();
 288             fjy3             = _mm_setzero_pd();
 289             fjz3             = _mm_setzero_pd();
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r00              = _mm_mul_pd(rsq00,rinv00);
 296
 297             /* Calculate table index by multiplying r with table scale and truncate to integer */
 298             rt               = _mm_mul_pd(r00,vftabscale);
 299             vfitab           = _mm_cvttpd_epi32(rt);
 300             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 301             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 302
 303             /* CUBIC SPLINE TABLE DISPERSION */
 304             vfitab           = _mm_add_epi32(vfitab,ifour);
 305             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 306             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 307             GMX_MM_TRANSPOSE2_PD(Y,F);
 308             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 309             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 310             GMX_MM_TRANSPOSE2_PD(G,H);
 311             Heps             = _mm_mul_pd(vfeps,H);
 312             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 313             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 314             vvdw6            = _mm_mul_pd(c6_00,VV);
 315             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 316             fvdw6            = _mm_mul_pd(c6_00,FF);
 317
 318             /* CUBIC SPLINE TABLE REPULSION */
 319             vfitab           = _mm_add_epi32(vfitab,ifour);
 320             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 321             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 322             GMX_MM_TRANSPOSE2_PD(Y,F);
 323             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 324             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 325             GMX_MM_TRANSPOSE2_PD(G,H);
 326             Heps             = _mm_mul_pd(vfeps,H);
 327             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 328             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 329             vvdw12           = _mm_mul_pd(c12_00,VV);
 330             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 331             fvdw12           = _mm_mul_pd(c12_00,FF);
 332             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 333             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 334
 335             /* Update potential sum for this i atom from the interaction with this j atom. */
 336             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 337
 338             fscal            = fvdw;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = _mm_mul_pd(fscal,dx00);
 342             ty               = _mm_mul_pd(fscal,dy00);
 343             tz               = _mm_mul_pd(fscal,dz00);
 344
 345             /* Update vectorial force */
 346             fix0             = _mm_add_pd(fix0,tx);
 347             fiy0             = _mm_add_pd(fiy0,ty);
 348             fiz0             = _mm_add_pd(fiz0,tz);
 349
 350             fjx0             = _mm_add_pd(fjx0,tx);
 351             fjy0             = _mm_add_pd(fjy0,ty);
 352             fjz0             = _mm_add_pd(fjz0,tz);
 353
 354             /**************************
 355              * 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             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 364             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 368             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 369             GMX_MM_TRANSPOSE2_PD(Y,F);
 370             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 371             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 372             GMX_MM_TRANSPOSE2_PD(G,H);
 373             Heps             = _mm_mul_pd(vfeps,H);
 374             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 375             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 376             velec            = _mm_mul_pd(qq11,VV);
 377             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 378             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velecsum         = _mm_add_pd(velecsum,velec);
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = _mm_mul_pd(fscal,dx11);
 387             ty               = _mm_mul_pd(fscal,dy11);
 388             tz               = _mm_mul_pd(fscal,dz11);
 389
 390             /* Update vectorial force */
 391             fix1             = _mm_add_pd(fix1,tx);
 392             fiy1             = _mm_add_pd(fiy1,ty);
 393             fiz1             = _mm_add_pd(fiz1,tz);
 394
 395             fjx1             = _mm_add_pd(fjx1,tx);
 396             fjy1             = _mm_add_pd(fjy1,ty);
 397             fjz1             = _mm_add_pd(fjz1,tz);
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             r12              = _mm_mul_pd(rsq12,rinv12);
 404
 405             /* Calculate table index by multiplying r with table scale and truncate to integer */
 406             rt               = _mm_mul_pd(r12,vftabscale);
 407             vfitab           = _mm_cvttpd_epi32(rt);
 408             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 409             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 410
 411             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 412             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 413             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 414             GMX_MM_TRANSPOSE2_PD(Y,F);
 415             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 416             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 417             GMX_MM_TRANSPOSE2_PD(G,H);
 418             Heps             = _mm_mul_pd(vfeps,H);
 419             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 420             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 421             velec            = _mm_mul_pd(qq12,VV);
 422             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 423             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velecsum         = _mm_add_pd(velecsum,velec);
 427
 428             fscal            = felec;
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_pd(fscal,dx12);
 432             ty               = _mm_mul_pd(fscal,dy12);
 433             tz               = _mm_mul_pd(fscal,dz12);
 434
 435             /* Update vectorial force */
 436             fix1             = _mm_add_pd(fix1,tx);
 437             fiy1             = _mm_add_pd(fiy1,ty);
 438             fiz1             = _mm_add_pd(fiz1,tz);
 439
 440             fjx2             = _mm_add_pd(fjx2,tx);
 441             fjy2             = _mm_add_pd(fjy2,ty);
 442             fjz2             = _mm_add_pd(fjz2,tz);
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             r13              = _mm_mul_pd(rsq13,rinv13);
 449
 450             /* Calculate table index by multiplying r with table scale and truncate to integer */
 451             rt               = _mm_mul_pd(r13,vftabscale);
 452             vfitab           = _mm_cvttpd_epi32(rt);
 453             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 454             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 455
 456             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 457             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 458             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 459             GMX_MM_TRANSPOSE2_PD(Y,F);
 460             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 461             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 462             GMX_MM_TRANSPOSE2_PD(G,H);
 463             Heps             = _mm_mul_pd(vfeps,H);
 464             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 465             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 466             velec            = _mm_mul_pd(qq13,VV);
 467             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 468             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velecsum         = _mm_add_pd(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = _mm_mul_pd(fscal,dx13);
 477             ty               = _mm_mul_pd(fscal,dy13);
 478             tz               = _mm_mul_pd(fscal,dz13);
 479
 480             /* Update vectorial force */
 481             fix1             = _mm_add_pd(fix1,tx);
 482             fiy1             = _mm_add_pd(fiy1,ty);
 483             fiz1             = _mm_add_pd(fiz1,tz);
 484
 485             fjx3             = _mm_add_pd(fjx3,tx);
 486             fjy3             = _mm_add_pd(fjy3,ty);
 487             fjz3             = _mm_add_pd(fjz3,tz);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             r21              = _mm_mul_pd(rsq21,rinv21);
 494
 495             /* Calculate table index by multiplying r with table scale and truncate to integer */
 496             rt               = _mm_mul_pd(r21,vftabscale);
 497             vfitab           = _mm_cvttpd_epi32(rt);
 498             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 499             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 500
 501             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 502             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 503             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 504             GMX_MM_TRANSPOSE2_PD(Y,F);
 505             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 506             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 507             GMX_MM_TRANSPOSE2_PD(G,H);
 508             Heps             = _mm_mul_pd(vfeps,H);
 509             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 510             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 511             velec            = _mm_mul_pd(qq21,VV);
 512             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 513             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 514
 515             /* Update potential sum for this i atom from the interaction with this j atom. */
 516             velecsum         = _mm_add_pd(velecsum,velec);
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm_mul_pd(fscal,dx21);
 522             ty               = _mm_mul_pd(fscal,dy21);
 523             tz               = _mm_mul_pd(fscal,dz21);
 524
 525             /* Update vectorial force */
 526             fix2             = _mm_add_pd(fix2,tx);
 527             fiy2             = _mm_add_pd(fiy2,ty);
 528             fiz2             = _mm_add_pd(fiz2,tz);
 529
 530             fjx1             = _mm_add_pd(fjx1,tx);
 531             fjy1             = _mm_add_pd(fjy1,ty);
 532             fjz1             = _mm_add_pd(fjz1,tz);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r22              = _mm_mul_pd(rsq22,rinv22);
 539
 540             /* Calculate table index by multiplying r with table scale and truncate to integer */
 541             rt               = _mm_mul_pd(r22,vftabscale);
 542             vfitab           = _mm_cvttpd_epi32(rt);
 543             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 544             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 545
 546             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 547             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 548             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 549             GMX_MM_TRANSPOSE2_PD(Y,F);
 550             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 551             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 552             GMX_MM_TRANSPOSE2_PD(G,H);
 553             Heps             = _mm_mul_pd(vfeps,H);
 554             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 555             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 556             velec            = _mm_mul_pd(qq22,VV);
 557             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 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             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_pd(fscal,dx22);
 567             ty               = _mm_mul_pd(fscal,dy22);
 568             tz               = _mm_mul_pd(fscal,dz22);
 569
 570             /* Update vectorial force */
 571             fix2             = _mm_add_pd(fix2,tx);
 572             fiy2             = _mm_add_pd(fiy2,ty);
 573             fiz2             = _mm_add_pd(fiz2,tz);
 574
 575             fjx2             = _mm_add_pd(fjx2,tx);
 576             fjy2             = _mm_add_pd(fjy2,ty);
 577             fjz2             = _mm_add_pd(fjz2,tz);
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             r23              = _mm_mul_pd(rsq23,rinv23);
 584
 585             /* Calculate table index by multiplying r with table scale and truncate to integer */
 586             rt               = _mm_mul_pd(r23,vftabscale);
 587             vfitab           = _mm_cvttpd_epi32(rt);
 588             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 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 + gmx_mm_extract_epi32(vfitab,0) );
 593             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 594             GMX_MM_TRANSPOSE2_PD(Y,F);
 595             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 596             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 597             GMX_MM_TRANSPOSE2_PD(G,H);
 598             Heps             = _mm_mul_pd(vfeps,H);
 599             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 600             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 601             velec            = _mm_mul_pd(qq23,VV);
 602             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 603             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
 604
 605             /* Update potential sum for this i atom from the interaction with this j atom. */
 606             velecsum         = _mm_add_pd(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = _mm_mul_pd(fscal,dx23);
 612             ty               = _mm_mul_pd(fscal,dy23);
 613             tz               = _mm_mul_pd(fscal,dz23);
 614
 615             /* Update vectorial force */
 616             fix2             = _mm_add_pd(fix2,tx);
 617             fiy2             = _mm_add_pd(fiy2,ty);
 618             fiz2             = _mm_add_pd(fiz2,tz);
 619
 620             fjx3             = _mm_add_pd(fjx3,tx);
 621             fjy3             = _mm_add_pd(fjy3,ty);
 622             fjz3             = _mm_add_pd(fjz3,tz);
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             r31              = _mm_mul_pd(rsq31,rinv31);
 629
 630             /* Calculate table index by multiplying r with table scale and truncate to integer */
 631             rt               = _mm_mul_pd(r31,vftabscale);
 632             vfitab           = _mm_cvttpd_epi32(rt);
 633             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 634             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 635
 636             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 637             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 638             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 639             GMX_MM_TRANSPOSE2_PD(Y,F);
 640             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 641             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 642             GMX_MM_TRANSPOSE2_PD(G,H);
 643             Heps             = _mm_mul_pd(vfeps,H);
 644             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 645             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 646             velec            = _mm_mul_pd(qq31,VV);
 647             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 648             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
 649
 650             /* Update potential sum for this i atom from the interaction with this j atom. */
 651             velecsum         = _mm_add_pd(velecsum,velec);
 652
 653             fscal            = felec;
 654
 655             /* Calculate temporary vectorial force */
 656             tx               = _mm_mul_pd(fscal,dx31);
 657             ty               = _mm_mul_pd(fscal,dy31);
 658             tz               = _mm_mul_pd(fscal,dz31);
 659
 660             /* Update vectorial force */
 661             fix3             = _mm_add_pd(fix3,tx);
 662             fiy3             = _mm_add_pd(fiy3,ty);
 663             fiz3             = _mm_add_pd(fiz3,tz);
 664
 665             fjx1             = _mm_add_pd(fjx1,tx);
 666             fjy1             = _mm_add_pd(fjy1,ty);
 667             fjz1             = _mm_add_pd(fjz1,tz);
 668
 669             /**************************
 670              * CALCULATE INTERACTIONS *
 671              **************************/
 672
 673             r32              = _mm_mul_pd(rsq32,rinv32);
 674
 675             /* Calculate table index by multiplying r with table scale and truncate to integer */
 676             rt               = _mm_mul_pd(r32,vftabscale);
 677             vfitab           = _mm_cvttpd_epi32(rt);
 678             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 679             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 680
 681             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 682             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 683             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 684             GMX_MM_TRANSPOSE2_PD(Y,F);
 685             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 686             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 687             GMX_MM_TRANSPOSE2_PD(G,H);
 688             Heps             = _mm_mul_pd(vfeps,H);
 689             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 690             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 691             velec            = _mm_mul_pd(qq32,VV);
 692             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 693             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
 694
 695             /* Update potential sum for this i atom from the interaction with this j atom. */
 696             velecsum         = _mm_add_pd(velecsum,velec);
 697
 698             fscal            = felec;
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm_mul_pd(fscal,dx32);
 702             ty               = _mm_mul_pd(fscal,dy32);
 703             tz               = _mm_mul_pd(fscal,dz32);
 704
 705             /* Update vectorial force */
 706             fix3             = _mm_add_pd(fix3,tx);
 707             fiy3             = _mm_add_pd(fiy3,ty);
 708             fiz3             = _mm_add_pd(fiz3,tz);
 709
 710             fjx2             = _mm_add_pd(fjx2,tx);
 711             fjy2             = _mm_add_pd(fjy2,ty);
 712             fjz2             = _mm_add_pd(fjz2,tz);
 713
 714             /**************************
 715              * CALCULATE INTERACTIONS *
 716              **************************/
 717
 718             r33              = _mm_mul_pd(rsq33,rinv33);
 719
 720             /* Calculate table index by multiplying r with table scale and truncate to integer */
 721             rt               = _mm_mul_pd(r33,vftabscale);
 722             vfitab           = _mm_cvttpd_epi32(rt);
 723             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 724             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 725
 726             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 727             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 728             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 729             GMX_MM_TRANSPOSE2_PD(Y,F);
 730             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 731             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 732             GMX_MM_TRANSPOSE2_PD(G,H);
 733             Heps             = _mm_mul_pd(vfeps,H);
 734             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 735             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 736             velec            = _mm_mul_pd(qq33,VV);
 737             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 738             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velecsum         = _mm_add_pd(velecsum,velec);
 742
 743             fscal            = felec;
 744
 745             /* Calculate temporary vectorial force */
 746             tx               = _mm_mul_pd(fscal,dx33);
 747             ty               = _mm_mul_pd(fscal,dy33);
 748             tz               = _mm_mul_pd(fscal,dz33);
 749
 750             /* Update vectorial force */
 751             fix3             = _mm_add_pd(fix3,tx);
 752             fiy3             = _mm_add_pd(fiy3,ty);
 753             fiz3             = _mm_add_pd(fiz3,tz);
 754
 755             fjx3             = _mm_add_pd(fjx3,tx);
 756             fjy3             = _mm_add_pd(fjy3,ty);
 757             fjz3             = _mm_add_pd(fjz3,tz);
 758
 759             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);
 760
 761             /* Inner loop uses 446 flops */
 762         }
 763
 764         if(jidx<j_index_end)
 765         {
 766
 767             jnrA             = jjnr[jidx];
 768             j_coord_offsetA  = DIM*jnrA;
 769
 770             /* load j atom coordinates */
 771             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 772                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 773                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 774
 775             /* Calculate displacement vector */
 776             dx00             = _mm_sub_pd(ix0,jx0);
 777             dy00             = _mm_sub_pd(iy0,jy0);
 778             dz00             = _mm_sub_pd(iz0,jz0);
 779             dx11             = _mm_sub_pd(ix1,jx1);
 780             dy11             = _mm_sub_pd(iy1,jy1);
 781             dz11             = _mm_sub_pd(iz1,jz1);
 782             dx12             = _mm_sub_pd(ix1,jx2);
 783             dy12             = _mm_sub_pd(iy1,jy2);
 784             dz12             = _mm_sub_pd(iz1,jz2);
 785             dx13             = _mm_sub_pd(ix1,jx3);
 786             dy13             = _mm_sub_pd(iy1,jy3);
 787             dz13             = _mm_sub_pd(iz1,jz3);
 788             dx21             = _mm_sub_pd(ix2,jx1);
 789             dy21             = _mm_sub_pd(iy2,jy1);
 790             dz21             = _mm_sub_pd(iz2,jz1);
 791             dx22             = _mm_sub_pd(ix2,jx2);
 792             dy22             = _mm_sub_pd(iy2,jy2);
 793             dz22             = _mm_sub_pd(iz2,jz2);
 794             dx23             = _mm_sub_pd(ix2,jx3);
 795             dy23             = _mm_sub_pd(iy2,jy3);
 796             dz23             = _mm_sub_pd(iz2,jz3);
 797             dx31             = _mm_sub_pd(ix3,jx1);
 798             dy31             = _mm_sub_pd(iy3,jy1);
 799             dz31             = _mm_sub_pd(iz3,jz1);
 800             dx32             = _mm_sub_pd(ix3,jx2);
 801             dy32             = _mm_sub_pd(iy3,jy2);
 802             dz32             = _mm_sub_pd(iz3,jz2);
 803             dx33             = _mm_sub_pd(ix3,jx3);
 804             dy33             = _mm_sub_pd(iy3,jy3);
 805             dz33             = _mm_sub_pd(iz3,jz3);
 806
 807             /* Calculate squared distance and things based on it */
 808             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 809             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 810             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 811             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 812             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 813             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 814             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 815             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 816             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 817             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 818
 819             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 820             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 821             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 822             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 823             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 824             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 825             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 826             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 827             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 828             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 829
 830             fjx0             = _mm_setzero_pd();
 831             fjy0             = _mm_setzero_pd();
 832             fjz0             = _mm_setzero_pd();
 833             fjx1             = _mm_setzero_pd();
 834             fjy1             = _mm_setzero_pd();
 835             fjz1             = _mm_setzero_pd();
 836             fjx2             = _mm_setzero_pd();
 837             fjy2             = _mm_setzero_pd();
 838             fjz2             = _mm_setzero_pd();
 839             fjx3             = _mm_setzero_pd();
 840             fjy3             = _mm_setzero_pd();
 841             fjz3             = _mm_setzero_pd();
 842
 843             /**************************
 844              * CALCULATE INTERACTIONS *
 845              **************************/
 846
 847             r00              = _mm_mul_pd(rsq00,rinv00);
 848
 849             /* Calculate table index by multiplying r with table scale and truncate to integer */
 850             rt               = _mm_mul_pd(r00,vftabscale);
 851             vfitab           = _mm_cvttpd_epi32(rt);
 852             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 853             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 854
 855             /* CUBIC SPLINE TABLE DISPERSION */
 856             vfitab           = _mm_add_epi32(vfitab,ifour);
 857             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 858             F                = _mm_setzero_pd();
 859             GMX_MM_TRANSPOSE2_PD(Y,F);
 860             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 861             H                = _mm_setzero_pd();
 862             GMX_MM_TRANSPOSE2_PD(G,H);
 863             Heps             = _mm_mul_pd(vfeps,H);
 864             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 865             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 866             vvdw6            = _mm_mul_pd(c6_00,VV);
 867             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 868             fvdw6            = _mm_mul_pd(c6_00,FF);
 869
 870             /* CUBIC SPLINE TABLE REPULSION */
 871             vfitab           = _mm_add_epi32(vfitab,ifour);
 872             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 873             F                = _mm_setzero_pd();
 874             GMX_MM_TRANSPOSE2_PD(Y,F);
 875             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 876             H                = _mm_setzero_pd();
 877             GMX_MM_TRANSPOSE2_PD(G,H);
 878             Heps             = _mm_mul_pd(vfeps,H);
 879             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 880             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 881             vvdw12           = _mm_mul_pd(c12_00,VV);
 882             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 883             fvdw12           = _mm_mul_pd(c12_00,FF);
 884             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 885             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 886
 887             /* Update potential sum for this i atom from the interaction with this j atom. */
 888             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 889             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 890
 891             fscal            = fvdw;
 892
 893             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = _mm_mul_pd(fscal,dx00);
 897             ty               = _mm_mul_pd(fscal,dy00);
 898             tz               = _mm_mul_pd(fscal,dz00);
 899
 900             /* Update vectorial force */
 901             fix0             = _mm_add_pd(fix0,tx);
 902             fiy0             = _mm_add_pd(fiy0,ty);
 903             fiz0             = _mm_add_pd(fiz0,tz);
 904
 905             fjx0             = _mm_add_pd(fjx0,tx);
 906             fjy0             = _mm_add_pd(fjy0,ty);
 907             fjz0             = _mm_add_pd(fjz0,tz);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             r11              = _mm_mul_pd(rsq11,rinv11);
 914
 915             /* Calculate table index by multiplying r with table scale and truncate to integer */
 916             rt               = _mm_mul_pd(r11,vftabscale);
 917             vfitab           = _mm_cvttpd_epi32(rt);
 918             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 919             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 920
 921             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 922             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 923             F                = _mm_setzero_pd();
 924             GMX_MM_TRANSPOSE2_PD(Y,F);
 925             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 926             H                = _mm_setzero_pd();
 927             GMX_MM_TRANSPOSE2_PD(G,H);
 928             Heps             = _mm_mul_pd(vfeps,H);
 929             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 930             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 931             velec            = _mm_mul_pd(qq11,VV);
 932             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 933             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 934
 935             /* Update potential sum for this i atom from the interaction with this j atom. */
 936             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 937             velecsum         = _mm_add_pd(velecsum,velec);
 938
 939             fscal            = felec;
 940
 941             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = _mm_mul_pd(fscal,dx11);
 945             ty               = _mm_mul_pd(fscal,dy11);
 946             tz               = _mm_mul_pd(fscal,dz11);
 947
 948             /* Update vectorial force */
 949             fix1             = _mm_add_pd(fix1,tx);
 950             fiy1             = _mm_add_pd(fiy1,ty);
 951             fiz1             = _mm_add_pd(fiz1,tz);
 952
 953             fjx1             = _mm_add_pd(fjx1,tx);
 954             fjy1             = _mm_add_pd(fjy1,ty);
 955             fjz1             = _mm_add_pd(fjz1,tz);
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r12              = _mm_mul_pd(rsq12,rinv12);
 962
 963             /* Calculate table index by multiplying r with table scale and truncate to integer */
 964             rt               = _mm_mul_pd(r12,vftabscale);
 965             vfitab           = _mm_cvttpd_epi32(rt);
 966             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 967             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 968
 969             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 970             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 971             F                = _mm_setzero_pd();
 972             GMX_MM_TRANSPOSE2_PD(Y,F);
 973             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 974             H                = _mm_setzero_pd();
 975             GMX_MM_TRANSPOSE2_PD(G,H);
 976             Heps             = _mm_mul_pd(vfeps,H);
 977             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 978             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 979             velec            = _mm_mul_pd(qq12,VV);
 980             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 981             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 982
 983             /* Update potential sum for this i atom from the interaction with this j atom. */
 984             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 985             velecsum         = _mm_add_pd(velecsum,velec);
 986
 987             fscal            = felec;
 988
 989             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = _mm_mul_pd(fscal,dx12);
 993             ty               = _mm_mul_pd(fscal,dy12);
 994             tz               = _mm_mul_pd(fscal,dz12);
 995
 996             /* Update vectorial force */
 997             fix1             = _mm_add_pd(fix1,tx);
 998             fiy1             = _mm_add_pd(fiy1,ty);
 999             fiz1             = _mm_add_pd(fiz1,tz);
1000
1001             fjx2             = _mm_add_pd(fjx2,tx);
1002             fjy2             = _mm_add_pd(fjy2,ty);
1003             fjz2             = _mm_add_pd(fjz2,tz);
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             r13              = _mm_mul_pd(rsq13,rinv13);
1010
1011             /* Calculate table index by multiplying r with table scale and truncate to integer */
1012             rt               = _mm_mul_pd(r13,vftabscale);
1013             vfitab           = _mm_cvttpd_epi32(rt);
1014             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1015             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1016
1017             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1018             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1019             F                = _mm_setzero_pd();
1020             GMX_MM_TRANSPOSE2_PD(Y,F);
1021             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1022             H                = _mm_setzero_pd();
1023             GMX_MM_TRANSPOSE2_PD(G,H);
1024             Heps             = _mm_mul_pd(vfeps,H);
1025             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1026             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1027             velec            = _mm_mul_pd(qq13,VV);
1028             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1029             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1030
1031             /* Update potential sum for this i atom from the interaction with this j atom. */
1032             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1033             velecsum         = _mm_add_pd(velecsum,velec);
1034
1035             fscal            = felec;
1036
1037             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = _mm_mul_pd(fscal,dx13);
1041             ty               = _mm_mul_pd(fscal,dy13);
1042             tz               = _mm_mul_pd(fscal,dz13);
1043
1044             /* Update vectorial force */
1045             fix1             = _mm_add_pd(fix1,tx);
1046             fiy1             = _mm_add_pd(fiy1,ty);
1047             fiz1             = _mm_add_pd(fiz1,tz);
1048
1049             fjx3             = _mm_add_pd(fjx3,tx);
1050             fjy3             = _mm_add_pd(fjy3,ty);
1051             fjz3             = _mm_add_pd(fjz3,tz);
1052
1053             /**************************
1054              * CALCULATE INTERACTIONS *
1055              **************************/
1056
1057             r21              = _mm_mul_pd(rsq21,rinv21);
1058
1059             /* Calculate table index by multiplying r with table scale and truncate to integer */
1060             rt               = _mm_mul_pd(r21,vftabscale);
1061             vfitab           = _mm_cvttpd_epi32(rt);
1062             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1063             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1064
1065             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1066             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1067             F                = _mm_setzero_pd();
1068             GMX_MM_TRANSPOSE2_PD(Y,F);
1069             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1070             H                = _mm_setzero_pd();
1071             GMX_MM_TRANSPOSE2_PD(G,H);
1072             Heps             = _mm_mul_pd(vfeps,H);
1073             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1074             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1075             velec            = _mm_mul_pd(qq21,VV);
1076             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1077             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1078
1079             /* Update potential sum for this i atom from the interaction with this j atom. */
1080             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1081             velecsum         = _mm_add_pd(velecsum,velec);
1082
1083             fscal            = felec;
1084
1085             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1086
1087             /* Calculate temporary vectorial force */
1088             tx               = _mm_mul_pd(fscal,dx21);
1089             ty               = _mm_mul_pd(fscal,dy21);
1090             tz               = _mm_mul_pd(fscal,dz21);
1091
1092             /* Update vectorial force */
1093             fix2             = _mm_add_pd(fix2,tx);
1094             fiy2             = _mm_add_pd(fiy2,ty);
1095             fiz2             = _mm_add_pd(fiz2,tz);
1096
1097             fjx1             = _mm_add_pd(fjx1,tx);
1098             fjy1             = _mm_add_pd(fjy1,ty);
1099             fjz1             = _mm_add_pd(fjz1,tz);
1100
1101             /**************************
1102              * CALCULATE INTERACTIONS *
1103              **************************/
1104
1105             r22              = _mm_mul_pd(rsq22,rinv22);
1106
1107             /* Calculate table index by multiplying r with table scale and truncate to integer */
1108             rt               = _mm_mul_pd(r22,vftabscale);
1109             vfitab           = _mm_cvttpd_epi32(rt);
1110             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1111             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1112
1113             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1114             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1115             F                = _mm_setzero_pd();
1116             GMX_MM_TRANSPOSE2_PD(Y,F);
1117             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1118             H                = _mm_setzero_pd();
1119             GMX_MM_TRANSPOSE2_PD(G,H);
1120             Heps             = _mm_mul_pd(vfeps,H);
1121             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1122             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1123             velec            = _mm_mul_pd(qq22,VV);
1124             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1125             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1126
1127             /* Update potential sum for this i atom from the interaction with this j atom. */
1128             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1129             velecsum         = _mm_add_pd(velecsum,velec);
1130
1131             fscal            = felec;
1132
1133             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = _mm_mul_pd(fscal,dx22);
1137             ty               = _mm_mul_pd(fscal,dy22);
1138             tz               = _mm_mul_pd(fscal,dz22);
1139
1140             /* Update vectorial force */
1141             fix2             = _mm_add_pd(fix2,tx);
1142             fiy2             = _mm_add_pd(fiy2,ty);
1143             fiz2             = _mm_add_pd(fiz2,tz);
1144
1145             fjx2             = _mm_add_pd(fjx2,tx);
1146             fjy2             = _mm_add_pd(fjy2,ty);
1147             fjz2             = _mm_add_pd(fjz2,tz);
1148
1149             /**************************
1150              * CALCULATE INTERACTIONS *
1151              **************************/
1152
1153             r23              = _mm_mul_pd(rsq23,rinv23);
1154
1155             /* Calculate table index by multiplying r with table scale and truncate to integer */
1156             rt               = _mm_mul_pd(r23,vftabscale);
1157             vfitab           = _mm_cvttpd_epi32(rt);
1158             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1159             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1160
1161             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1162             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1163             F                = _mm_setzero_pd();
1164             GMX_MM_TRANSPOSE2_PD(Y,F);
1165             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1166             H                = _mm_setzero_pd();
1167             GMX_MM_TRANSPOSE2_PD(G,H);
1168             Heps             = _mm_mul_pd(vfeps,H);
1169             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1170             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1171             velec            = _mm_mul_pd(qq23,VV);
1172             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1173             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1174
1175             /* Update potential sum for this i atom from the interaction with this j atom. */
1176             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1177             velecsum         = _mm_add_pd(velecsum,velec);
1178
1179             fscal            = felec;
1180
1181             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1182
1183             /* Calculate temporary vectorial force */
1184             tx               = _mm_mul_pd(fscal,dx23);
1185             ty               = _mm_mul_pd(fscal,dy23);
1186             tz               = _mm_mul_pd(fscal,dz23);
1187
1188             /* Update vectorial force */
1189             fix2             = _mm_add_pd(fix2,tx);
1190             fiy2             = _mm_add_pd(fiy2,ty);
1191             fiz2             = _mm_add_pd(fiz2,tz);
1192
1193             fjx3             = _mm_add_pd(fjx3,tx);
1194             fjy3             = _mm_add_pd(fjy3,ty);
1195             fjz3             = _mm_add_pd(fjz3,tz);
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             r31              = _mm_mul_pd(rsq31,rinv31);
1202
1203             /* Calculate table index by multiplying r with table scale and truncate to integer */
1204             rt               = _mm_mul_pd(r31,vftabscale);
1205             vfitab           = _mm_cvttpd_epi32(rt);
1206             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1207             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1208
1209             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1210             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1211             F                = _mm_setzero_pd();
1212             GMX_MM_TRANSPOSE2_PD(Y,F);
1213             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1214             H                = _mm_setzero_pd();
1215             GMX_MM_TRANSPOSE2_PD(G,H);
1216             Heps             = _mm_mul_pd(vfeps,H);
1217             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1218             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1219             velec            = _mm_mul_pd(qq31,VV);
1220             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1221             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1222
1223             /* Update potential sum for this i atom from the interaction with this j atom. */
1224             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1225             velecsum         = _mm_add_pd(velecsum,velec);
1226
1227             fscal            = felec;
1228
1229             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1230
1231             /* Calculate temporary vectorial force */
1232             tx               = _mm_mul_pd(fscal,dx31);
1233             ty               = _mm_mul_pd(fscal,dy31);
1234             tz               = _mm_mul_pd(fscal,dz31);
1235
1236             /* Update vectorial force */
1237             fix3             = _mm_add_pd(fix3,tx);
1238             fiy3             = _mm_add_pd(fiy3,ty);
1239             fiz3             = _mm_add_pd(fiz3,tz);
1240
1241             fjx1             = _mm_add_pd(fjx1,tx);
1242             fjy1             = _mm_add_pd(fjy1,ty);
1243             fjz1             = _mm_add_pd(fjz1,tz);
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             r32              = _mm_mul_pd(rsq32,rinv32);
1250
1251             /* Calculate table index by multiplying r with table scale and truncate to integer */
1252             rt               = _mm_mul_pd(r32,vftabscale);
1253             vfitab           = _mm_cvttpd_epi32(rt);
1254             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1255             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1256
1257             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1258             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1259             F                = _mm_setzero_pd();
1260             GMX_MM_TRANSPOSE2_PD(Y,F);
1261             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1262             H                = _mm_setzero_pd();
1263             GMX_MM_TRANSPOSE2_PD(G,H);
1264             Heps             = _mm_mul_pd(vfeps,H);
1265             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1266             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1267             velec            = _mm_mul_pd(qq32,VV);
1268             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1269             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1270
1271             /* Update potential sum for this i atom from the interaction with this j atom. */
1272             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1273             velecsum         = _mm_add_pd(velecsum,velec);
1274
1275             fscal            = felec;
1276
1277             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1278
1279             /* Calculate temporary vectorial force */
1280             tx               = _mm_mul_pd(fscal,dx32);
1281             ty               = _mm_mul_pd(fscal,dy32);
1282             tz               = _mm_mul_pd(fscal,dz32);
1283
1284             /* Update vectorial force */
1285             fix3             = _mm_add_pd(fix3,tx);
1286             fiy3             = _mm_add_pd(fiy3,ty);
1287             fiz3             = _mm_add_pd(fiz3,tz);
1288
1289             fjx2             = _mm_add_pd(fjx2,tx);
1290             fjy2             = _mm_add_pd(fjy2,ty);
1291             fjz2             = _mm_add_pd(fjz2,tz);
1292
1293             /**************************
1294              * CALCULATE INTERACTIONS *
1295              **************************/
1296
1297             r33              = _mm_mul_pd(rsq33,rinv33);
1298
1299             /* Calculate table index by multiplying r with table scale and truncate to integer */
1300             rt               = _mm_mul_pd(r33,vftabscale);
1301             vfitab           = _mm_cvttpd_epi32(rt);
1302             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1303             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1304
1305             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1306             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1307             F                = _mm_setzero_pd();
1308             GMX_MM_TRANSPOSE2_PD(Y,F);
1309             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1310             H                = _mm_setzero_pd();
1311             GMX_MM_TRANSPOSE2_PD(G,H);
1312             Heps             = _mm_mul_pd(vfeps,H);
1313             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1314             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1315             velec            = _mm_mul_pd(qq33,VV);
1316             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1317             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1318
1319             /* Update potential sum for this i atom from the interaction with this j atom. */
1320             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1321             velecsum         = _mm_add_pd(velecsum,velec);
1322
1323             fscal            = felec;
1324
1325             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1326
1327             /* Calculate temporary vectorial force */
1328             tx               = _mm_mul_pd(fscal,dx33);
1329             ty               = _mm_mul_pd(fscal,dy33);
1330             tz               = _mm_mul_pd(fscal,dz33);
1331
1332             /* Update vectorial force */
1333             fix3             = _mm_add_pd(fix3,tx);
1334             fiy3             = _mm_add_pd(fiy3,ty);
1335             fiz3             = _mm_add_pd(fiz3,tz);
1336
1337             fjx3             = _mm_add_pd(fjx3,tx);
1338             fjy3             = _mm_add_pd(fjy3,ty);
1339             fjz3             = _mm_add_pd(fjz3,tz);
1340
1341             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1342
1343             /* Inner loop uses 446 flops */
1344         }
1345
1346         /* End of innermost loop */
1347
1348         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1349                                               f+i_coord_offset,fshift+i_shift_offset);
1350
1351         ggid                        = gid[iidx];
1352         /* Update potential energies */
1353         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1354         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1355
1356         /* Increment number of inner iterations */
1357         inneriter                  += j_index_end - j_index_start;
1358
1359         /* Outer loop uses 26 flops */
1360     }
1361
1362     /* Increment number of outer iterations */
1363     outeriter        += nri;
1364
1365     /* Update outer/inner flops */
1366
1367     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*446);
1368 }
1369 /*
1370  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_double
1371  * Electrostatics interaction: CubicSplineTable
1372  * VdW interaction:            CubicSplineTable
1373  * Geometry:                   Water4-Water4
1374  * Calculate force/pot:        Force
1375  */
1376 void
1377 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_double
1378                     (t_nblist                    * gmx_restrict       nlist,
1379                      rvec                        * gmx_restrict          xx,
1380                      rvec                        * gmx_restrict          ff,
1381                      t_forcerec                  * gmx_restrict          fr,
1382                      t_mdatoms                   * gmx_restrict     mdatoms,
1383                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1384                      t_nrnb                      * gmx_restrict        nrnb)
1385 {
1386     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1387      * just 0 for non-waters.
1388      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1389      * jnr indices corresponding to data put in the four positions in the SIMD register.
1390      */
1391     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1392     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1393     int              jnrA,jnrB;
1394     int              j_coord_offsetA,j_coord_offsetB;
1395     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1396     real             rcutoff_scalar;
1397     real             *shiftvec,*fshift,*x,*f;
1398     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1399     int              vdwioffset0;
1400     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1401     int              vdwioffset1;
1402     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1403     int              vdwioffset2;
1404     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1405     int              vdwioffset3;
1406     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1407     int              vdwjidx0A,vdwjidx0B;
1408     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1409     int              vdwjidx1A,vdwjidx1B;
1410     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1411     int              vdwjidx2A,vdwjidx2B;
1412     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1413     int              vdwjidx3A,vdwjidx3B;
1414     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1415     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1416     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1417     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1418     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1419     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1420     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1421     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1422     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1423     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1424     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1425     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1426     real             *charge;
1427     int              nvdwtype;
1428     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1429     int              *vdwtype;
1430     real             *vdwparam;
1431     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1432     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1433     __m128i          vfitab;
1434     __m128i          ifour       = _mm_set1_epi32(4);
1435     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1436     real             *vftab;
1437     __m128d          dummy_mask,cutoff_mask;
1438     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1439     __m128d          one     = _mm_set1_pd(1.0);
1440     __m128d          two     = _mm_set1_pd(2.0);
1441     x                = xx[0];
1442     f                = ff[0];
1443
1444     nri              = nlist->nri;
1445     iinr             = nlist->iinr;
1446     jindex           = nlist->jindex;
1447     jjnr             = nlist->jjnr;
1448     shiftidx         = nlist->shift;
1449     gid              = nlist->gid;
1450     shiftvec         = fr->shift_vec[0];
1451     fshift           = fr->fshift[0];
1452     facel            = _mm_set1_pd(fr->epsfac);
1453     charge           = mdatoms->chargeA;
1454     nvdwtype         = fr->ntype;
1455     vdwparam         = fr->nbfp;
1456     vdwtype          = mdatoms->typeA;
1457
1458     vftab            = kernel_data->table_elec_vdw->data;
1459     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
1460
1461     /* Setup water-specific parameters */
1462     inr              = nlist->iinr[0];
1463     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1464     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1465     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1466     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1467
1468     jq1              = _mm_set1_pd(charge[inr+1]);
1469     jq2              = _mm_set1_pd(charge[inr+2]);
1470     jq3              = _mm_set1_pd(charge[inr+3]);
1471     vdwjidx0A        = 2*vdwtype[inr+0];
1472     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1473     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1474     qq11             = _mm_mul_pd(iq1,jq1);
1475     qq12             = _mm_mul_pd(iq1,jq2);
1476     qq13             = _mm_mul_pd(iq1,jq3);
1477     qq21             = _mm_mul_pd(iq2,jq1);
1478     qq22             = _mm_mul_pd(iq2,jq2);
1479     qq23             = _mm_mul_pd(iq2,jq3);
1480     qq31             = _mm_mul_pd(iq3,jq1);
1481     qq32             = _mm_mul_pd(iq3,jq2);
1482     qq33             = _mm_mul_pd(iq3,jq3);
1483
1484     /* Avoid stupid compiler warnings */
1485     jnrA = jnrB = 0;
1486     j_coord_offsetA = 0;
1487     j_coord_offsetB = 0;
1488
1489     outeriter        = 0;
1490     inneriter        = 0;
1491
1492     /* Start outer loop over neighborlists */
1493     for(iidx=0; iidx<nri; iidx++)
1494     {
1495         /* Load shift vector for this list */
1496         i_shift_offset   = DIM*shiftidx[iidx];
1497
1498         /* Load limits for loop over neighbors */
1499         j_index_start    = jindex[iidx];
1500         j_index_end      = jindex[iidx+1];
1501
1502         /* Get outer coordinate index */
1503         inr              = iinr[iidx];
1504         i_coord_offset   = DIM*inr;
1505
1506         /* Load i particle coords and add shift vector */
1507         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1508                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1509
1510         fix0             = _mm_setzero_pd();
1511         fiy0             = _mm_setzero_pd();
1512         fiz0             = _mm_setzero_pd();
1513         fix1             = _mm_setzero_pd();
1514         fiy1             = _mm_setzero_pd();
1515         fiz1             = _mm_setzero_pd();
1516         fix2             = _mm_setzero_pd();
1517         fiy2             = _mm_setzero_pd();
1518         fiz2             = _mm_setzero_pd();
1519         fix3             = _mm_setzero_pd();
1520         fiy3             = _mm_setzero_pd();
1521         fiz3             = _mm_setzero_pd();
1522
1523         /* Start inner kernel loop */
1524         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1525         {
1526
1527             /* Get j neighbor index, and coordinate index */
1528             jnrA             = jjnr[jidx];
1529             jnrB             = jjnr[jidx+1];
1530             j_coord_offsetA  = DIM*jnrA;
1531             j_coord_offsetB  = DIM*jnrB;
1532
1533             /* load j atom coordinates */
1534             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1535                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1536                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1537
1538             /* Calculate displacement vector */
1539             dx00             = _mm_sub_pd(ix0,jx0);
1540             dy00             = _mm_sub_pd(iy0,jy0);
1541             dz00             = _mm_sub_pd(iz0,jz0);
1542             dx11             = _mm_sub_pd(ix1,jx1);
1543             dy11             = _mm_sub_pd(iy1,jy1);
1544             dz11             = _mm_sub_pd(iz1,jz1);
1545             dx12             = _mm_sub_pd(ix1,jx2);
1546             dy12             = _mm_sub_pd(iy1,jy2);
1547             dz12             = _mm_sub_pd(iz1,jz2);
1548             dx13             = _mm_sub_pd(ix1,jx3);
1549             dy13             = _mm_sub_pd(iy1,jy3);
1550             dz13             = _mm_sub_pd(iz1,jz3);
1551             dx21             = _mm_sub_pd(ix2,jx1);
1552             dy21             = _mm_sub_pd(iy2,jy1);
1553             dz21             = _mm_sub_pd(iz2,jz1);
1554             dx22             = _mm_sub_pd(ix2,jx2);
1555             dy22             = _mm_sub_pd(iy2,jy2);
1556             dz22             = _mm_sub_pd(iz2,jz2);
1557             dx23             = _mm_sub_pd(ix2,jx3);
1558             dy23             = _mm_sub_pd(iy2,jy3);
1559             dz23             = _mm_sub_pd(iz2,jz3);
1560             dx31             = _mm_sub_pd(ix3,jx1);
1561             dy31             = _mm_sub_pd(iy3,jy1);
1562             dz31             = _mm_sub_pd(iz3,jz1);
1563             dx32             = _mm_sub_pd(ix3,jx2);
1564             dy32             = _mm_sub_pd(iy3,jy2);
1565             dz32             = _mm_sub_pd(iz3,jz2);
1566             dx33             = _mm_sub_pd(ix3,jx3);
1567             dy33             = _mm_sub_pd(iy3,jy3);
1568             dz33             = _mm_sub_pd(iz3,jz3);
1569
1570             /* Calculate squared distance and things based on it */
1571             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1572             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1573             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1574             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1575             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1576             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1577             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1578             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1579             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1580             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1581
1582             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1583             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1584             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1585             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1586             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1587             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1588             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1589             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1590             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1591             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1592
1593             fjx0             = _mm_setzero_pd();
1594             fjy0             = _mm_setzero_pd();
1595             fjz0             = _mm_setzero_pd();
1596             fjx1             = _mm_setzero_pd();
1597             fjy1             = _mm_setzero_pd();
1598             fjz1             = _mm_setzero_pd();
1599             fjx2             = _mm_setzero_pd();
1600             fjy2             = _mm_setzero_pd();
1601             fjz2             = _mm_setzero_pd();
1602             fjx3             = _mm_setzero_pd();
1603             fjy3             = _mm_setzero_pd();
1604             fjz3             = _mm_setzero_pd();
1605
1606             /**************************
1607              * CALCULATE INTERACTIONS *
1608              **************************/
1609
1610             r00              = _mm_mul_pd(rsq00,rinv00);
1611
1612             /* Calculate table index by multiplying r with table scale and truncate to integer */
1613             rt               = _mm_mul_pd(r00,vftabscale);
1614             vfitab           = _mm_cvttpd_epi32(rt);
1615             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1616             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1617
1618             /* CUBIC SPLINE TABLE DISPERSION */
1619             vfitab           = _mm_add_epi32(vfitab,ifour);
1620             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1621             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1622             GMX_MM_TRANSPOSE2_PD(Y,F);
1623             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1624             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1625             GMX_MM_TRANSPOSE2_PD(G,H);
1626             Heps             = _mm_mul_pd(vfeps,H);
1627             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1628             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1629             fvdw6            = _mm_mul_pd(c6_00,FF);
1630
1631             /* CUBIC SPLINE TABLE REPULSION */
1632             vfitab           = _mm_add_epi32(vfitab,ifour);
1633             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1634             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1635             GMX_MM_TRANSPOSE2_PD(Y,F);
1636             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1637             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1638             GMX_MM_TRANSPOSE2_PD(G,H);
1639             Heps             = _mm_mul_pd(vfeps,H);
1640             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1641             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1642             fvdw12           = _mm_mul_pd(c12_00,FF);
1643             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1644
1645             fscal            = fvdw;
1646
1647             /* Calculate temporary vectorial force */
1648             tx               = _mm_mul_pd(fscal,dx00);
1649             ty               = _mm_mul_pd(fscal,dy00);
1650             tz               = _mm_mul_pd(fscal,dz00);
1651
1652             /* Update vectorial force */
1653             fix0             = _mm_add_pd(fix0,tx);
1654             fiy0             = _mm_add_pd(fiy0,ty);
1655             fiz0             = _mm_add_pd(fiz0,tz);
1656
1657             fjx0             = _mm_add_pd(fjx0,tx);
1658             fjy0             = _mm_add_pd(fjy0,ty);
1659             fjz0             = _mm_add_pd(fjz0,tz);
1660
1661             /**************************
1662              * CALCULATE INTERACTIONS *
1663              **************************/
1664
1665             r11              = _mm_mul_pd(rsq11,rinv11);
1666
1667             /* Calculate table index by multiplying r with table scale and truncate to integer */
1668             rt               = _mm_mul_pd(r11,vftabscale);
1669             vfitab           = _mm_cvttpd_epi32(rt);
1670             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1671             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1672
1673             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1674             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1675             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1676             GMX_MM_TRANSPOSE2_PD(Y,F);
1677             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1678             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1679             GMX_MM_TRANSPOSE2_PD(G,H);
1680             Heps             = _mm_mul_pd(vfeps,H);
1681             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1682             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1683             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1684
1685             fscal            = felec;
1686
1687             /* Calculate temporary vectorial force */
1688             tx               = _mm_mul_pd(fscal,dx11);
1689             ty               = _mm_mul_pd(fscal,dy11);
1690             tz               = _mm_mul_pd(fscal,dz11);
1691
1692             /* Update vectorial force */
1693             fix1             = _mm_add_pd(fix1,tx);
1694             fiy1             = _mm_add_pd(fiy1,ty);
1695             fiz1             = _mm_add_pd(fiz1,tz);
1696
1697             fjx1             = _mm_add_pd(fjx1,tx);
1698             fjy1             = _mm_add_pd(fjy1,ty);
1699             fjz1             = _mm_add_pd(fjz1,tz);
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             r12              = _mm_mul_pd(rsq12,rinv12);
1706
1707             /* Calculate table index by multiplying r with table scale and truncate to integer */
1708             rt               = _mm_mul_pd(r12,vftabscale);
1709             vfitab           = _mm_cvttpd_epi32(rt);
1710             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1711             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1712
1713             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1714             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1715             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1716             GMX_MM_TRANSPOSE2_PD(Y,F);
1717             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1718             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1719             GMX_MM_TRANSPOSE2_PD(G,H);
1720             Heps             = _mm_mul_pd(vfeps,H);
1721             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1722             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1723             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1724
1725             fscal            = felec;
1726
1727             /* Calculate temporary vectorial force */
1728             tx               = _mm_mul_pd(fscal,dx12);
1729             ty               = _mm_mul_pd(fscal,dy12);
1730             tz               = _mm_mul_pd(fscal,dz12);
1731
1732             /* Update vectorial force */
1733             fix1             = _mm_add_pd(fix1,tx);
1734             fiy1             = _mm_add_pd(fiy1,ty);
1735             fiz1             = _mm_add_pd(fiz1,tz);
1736
1737             fjx2             = _mm_add_pd(fjx2,tx);
1738             fjy2             = _mm_add_pd(fjy2,ty);
1739             fjz2             = _mm_add_pd(fjz2,tz);
1740
1741             /**************************
1742              * CALCULATE INTERACTIONS *
1743              **************************/
1744
1745             r13              = _mm_mul_pd(rsq13,rinv13);
1746
1747             /* Calculate table index by multiplying r with table scale and truncate to integer */
1748             rt               = _mm_mul_pd(r13,vftabscale);
1749             vfitab           = _mm_cvttpd_epi32(rt);
1750             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1751             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1752
1753             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1754             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1755             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1756             GMX_MM_TRANSPOSE2_PD(Y,F);
1757             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1758             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1759             GMX_MM_TRANSPOSE2_PD(G,H);
1760             Heps             = _mm_mul_pd(vfeps,H);
1761             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1762             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1763             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1764
1765             fscal            = felec;
1766
1767             /* Calculate temporary vectorial force */
1768             tx               = _mm_mul_pd(fscal,dx13);
1769             ty               = _mm_mul_pd(fscal,dy13);
1770             tz               = _mm_mul_pd(fscal,dz13);
1771
1772             /* Update vectorial force */
1773             fix1             = _mm_add_pd(fix1,tx);
1774             fiy1             = _mm_add_pd(fiy1,ty);
1775             fiz1             = _mm_add_pd(fiz1,tz);
1776
1777             fjx3             = _mm_add_pd(fjx3,tx);
1778             fjy3             = _mm_add_pd(fjy3,ty);
1779             fjz3             = _mm_add_pd(fjz3,tz);
1780
1781             /**************************
1782              * CALCULATE INTERACTIONS *
1783              **************************/
1784
1785             r21              = _mm_mul_pd(rsq21,rinv21);
1786
1787             /* Calculate table index by multiplying r with table scale and truncate to integer */
1788             rt               = _mm_mul_pd(r21,vftabscale);
1789             vfitab           = _mm_cvttpd_epi32(rt);
1790             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1791             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1792
1793             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1794             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1795             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1796             GMX_MM_TRANSPOSE2_PD(Y,F);
1797             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1798             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1799             GMX_MM_TRANSPOSE2_PD(G,H);
1800             Heps             = _mm_mul_pd(vfeps,H);
1801             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1802             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1803             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1804
1805             fscal            = felec;
1806
1807             /* Calculate temporary vectorial force */
1808             tx               = _mm_mul_pd(fscal,dx21);
1809             ty               = _mm_mul_pd(fscal,dy21);
1810             tz               = _mm_mul_pd(fscal,dz21);
1811
1812             /* Update vectorial force */
1813             fix2             = _mm_add_pd(fix2,tx);
1814             fiy2             = _mm_add_pd(fiy2,ty);
1815             fiz2             = _mm_add_pd(fiz2,tz);
1816
1817             fjx1             = _mm_add_pd(fjx1,tx);
1818             fjy1             = _mm_add_pd(fjy1,ty);
1819             fjz1             = _mm_add_pd(fjz1,tz);
1820
1821             /**************************
1822              * CALCULATE INTERACTIONS *
1823              **************************/
1824
1825             r22              = _mm_mul_pd(rsq22,rinv22);
1826
1827             /* Calculate table index by multiplying r with table scale and truncate to integer */
1828             rt               = _mm_mul_pd(r22,vftabscale);
1829             vfitab           = _mm_cvttpd_epi32(rt);
1830             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1831             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1832
1833             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1834             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1835             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1836             GMX_MM_TRANSPOSE2_PD(Y,F);
1837             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1838             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1839             GMX_MM_TRANSPOSE2_PD(G,H);
1840             Heps             = _mm_mul_pd(vfeps,H);
1841             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1842             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1843             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1844
1845             fscal            = felec;
1846
1847             /* Calculate temporary vectorial force */
1848             tx               = _mm_mul_pd(fscal,dx22);
1849             ty               = _mm_mul_pd(fscal,dy22);
1850             tz               = _mm_mul_pd(fscal,dz22);
1851
1852             /* Update vectorial force */
1853             fix2             = _mm_add_pd(fix2,tx);
1854             fiy2             = _mm_add_pd(fiy2,ty);
1855             fiz2             = _mm_add_pd(fiz2,tz);
1856
1857             fjx2             = _mm_add_pd(fjx2,tx);
1858             fjy2             = _mm_add_pd(fjy2,ty);
1859             fjz2             = _mm_add_pd(fjz2,tz);
1860
1861             /**************************
1862              * CALCULATE INTERACTIONS *
1863              **************************/
1864
1865             r23              = _mm_mul_pd(rsq23,rinv23);
1866
1867             /* Calculate table index by multiplying r with table scale and truncate to integer */
1868             rt               = _mm_mul_pd(r23,vftabscale);
1869             vfitab           = _mm_cvttpd_epi32(rt);
1870             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1871             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1872
1873             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1874             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1875             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1876             GMX_MM_TRANSPOSE2_PD(Y,F);
1877             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1878             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1879             GMX_MM_TRANSPOSE2_PD(G,H);
1880             Heps             = _mm_mul_pd(vfeps,H);
1881             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1882             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1883             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1884
1885             fscal            = felec;
1886
1887             /* Calculate temporary vectorial force */
1888             tx               = _mm_mul_pd(fscal,dx23);
1889             ty               = _mm_mul_pd(fscal,dy23);
1890             tz               = _mm_mul_pd(fscal,dz23);
1891
1892             /* Update vectorial force */
1893             fix2             = _mm_add_pd(fix2,tx);
1894             fiy2             = _mm_add_pd(fiy2,ty);
1895             fiz2             = _mm_add_pd(fiz2,tz);
1896
1897             fjx3             = _mm_add_pd(fjx3,tx);
1898             fjy3             = _mm_add_pd(fjy3,ty);
1899             fjz3             = _mm_add_pd(fjz3,tz);
1900
1901             /**************************
1902              * CALCULATE INTERACTIONS *
1903              **************************/
1904
1905             r31              = _mm_mul_pd(rsq31,rinv31);
1906
1907             /* Calculate table index by multiplying r with table scale and truncate to integer */
1908             rt               = _mm_mul_pd(r31,vftabscale);
1909             vfitab           = _mm_cvttpd_epi32(rt);
1910             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1911             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1912
1913             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1914             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1915             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1916             GMX_MM_TRANSPOSE2_PD(Y,F);
1917             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1918             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1919             GMX_MM_TRANSPOSE2_PD(G,H);
1920             Heps             = _mm_mul_pd(vfeps,H);
1921             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1922             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1923             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1924
1925             fscal            = felec;
1926
1927             /* Calculate temporary vectorial force */
1928             tx               = _mm_mul_pd(fscal,dx31);
1929             ty               = _mm_mul_pd(fscal,dy31);
1930             tz               = _mm_mul_pd(fscal,dz31);
1931
1932             /* Update vectorial force */
1933             fix3             = _mm_add_pd(fix3,tx);
1934             fiy3             = _mm_add_pd(fiy3,ty);
1935             fiz3             = _mm_add_pd(fiz3,tz);
1936
1937             fjx1             = _mm_add_pd(fjx1,tx);
1938             fjy1             = _mm_add_pd(fjy1,ty);
1939             fjz1             = _mm_add_pd(fjz1,tz);
1940
1941             /**************************
1942              * CALCULATE INTERACTIONS *
1943              **************************/
1944
1945             r32              = _mm_mul_pd(rsq32,rinv32);
1946
1947             /* Calculate table index by multiplying r with table scale and truncate to integer */
1948             rt               = _mm_mul_pd(r32,vftabscale);
1949             vfitab           = _mm_cvttpd_epi32(rt);
1950             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1951             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1952
1953             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1954             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1955             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1956             GMX_MM_TRANSPOSE2_PD(Y,F);
1957             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1958             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1959             GMX_MM_TRANSPOSE2_PD(G,H);
1960             Heps             = _mm_mul_pd(vfeps,H);
1961             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1962             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1963             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1964
1965             fscal            = felec;
1966
1967             /* Calculate temporary vectorial force */
1968             tx               = _mm_mul_pd(fscal,dx32);
1969             ty               = _mm_mul_pd(fscal,dy32);
1970             tz               = _mm_mul_pd(fscal,dz32);
1971
1972             /* Update vectorial force */
1973             fix3             = _mm_add_pd(fix3,tx);
1974             fiy3             = _mm_add_pd(fiy3,ty);
1975             fiz3             = _mm_add_pd(fiz3,tz);
1976
1977             fjx2             = _mm_add_pd(fjx2,tx);
1978             fjy2             = _mm_add_pd(fjy2,ty);
1979             fjz2             = _mm_add_pd(fjz2,tz);
1980
1981             /**************************
1982              * CALCULATE INTERACTIONS *
1983              **************************/
1984
1985             r33              = _mm_mul_pd(rsq33,rinv33);
1986
1987             /* Calculate table index by multiplying r with table scale and truncate to integer */
1988             rt               = _mm_mul_pd(r33,vftabscale);
1989             vfitab           = _mm_cvttpd_epi32(rt);
1990             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1991             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1992
1993             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1994             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1995             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1996             GMX_MM_TRANSPOSE2_PD(Y,F);
1997             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1998             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1999             GMX_MM_TRANSPOSE2_PD(G,H);
2000             Heps             = _mm_mul_pd(vfeps,H);
2001             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2002             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2003             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2004
2005             fscal            = felec;
2006
2007             /* Calculate temporary vectorial force */
2008             tx               = _mm_mul_pd(fscal,dx33);
2009             ty               = _mm_mul_pd(fscal,dy33);
2010             tz               = _mm_mul_pd(fscal,dz33);
2011
2012             /* Update vectorial force */
2013             fix3             = _mm_add_pd(fix3,tx);
2014             fiy3             = _mm_add_pd(fiy3,ty);
2015             fiz3             = _mm_add_pd(fiz3,tz);
2016
2017             fjx3             = _mm_add_pd(fjx3,tx);
2018             fjy3             = _mm_add_pd(fjy3,ty);
2019             fjz3             = _mm_add_pd(fjz3,tz);
2020
2021             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);
2022
2023             /* Inner loop uses 402 flops */
2024         }
2025
2026         if(jidx<j_index_end)
2027         {
2028
2029             jnrA             = jjnr[jidx];
2030             j_coord_offsetA  = DIM*jnrA;
2031
2032             /* load j atom coordinates */
2033             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2034                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2035                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2036
2037             /* Calculate displacement vector */
2038             dx00             = _mm_sub_pd(ix0,jx0);
2039             dy00             = _mm_sub_pd(iy0,jy0);
2040             dz00             = _mm_sub_pd(iz0,jz0);
2041             dx11             = _mm_sub_pd(ix1,jx1);
2042             dy11             = _mm_sub_pd(iy1,jy1);
2043             dz11             = _mm_sub_pd(iz1,jz1);
2044             dx12             = _mm_sub_pd(ix1,jx2);
2045             dy12             = _mm_sub_pd(iy1,jy2);
2046             dz12             = _mm_sub_pd(iz1,jz2);
2047             dx13             = _mm_sub_pd(ix1,jx3);
2048             dy13             = _mm_sub_pd(iy1,jy3);
2049             dz13             = _mm_sub_pd(iz1,jz3);
2050             dx21             = _mm_sub_pd(ix2,jx1);
2051             dy21             = _mm_sub_pd(iy2,jy1);
2052             dz21             = _mm_sub_pd(iz2,jz1);
2053             dx22             = _mm_sub_pd(ix2,jx2);
2054             dy22             = _mm_sub_pd(iy2,jy2);
2055             dz22             = _mm_sub_pd(iz2,jz2);
2056             dx23             = _mm_sub_pd(ix2,jx3);
2057             dy23             = _mm_sub_pd(iy2,jy3);
2058             dz23             = _mm_sub_pd(iz2,jz3);
2059             dx31             = _mm_sub_pd(ix3,jx1);
2060             dy31             = _mm_sub_pd(iy3,jy1);
2061             dz31             = _mm_sub_pd(iz3,jz1);
2062             dx32             = _mm_sub_pd(ix3,jx2);
2063             dy32             = _mm_sub_pd(iy3,jy2);
2064             dz32             = _mm_sub_pd(iz3,jz2);
2065             dx33             = _mm_sub_pd(ix3,jx3);
2066             dy33             = _mm_sub_pd(iy3,jy3);
2067             dz33             = _mm_sub_pd(iz3,jz3);
2068
2069             /* Calculate squared distance and things based on it */
2070             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2071             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2072             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2073             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2074             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2075             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2076             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2077             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2078             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2079             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2080
2081             rinv00           = gmx_mm_invsqrt_pd(rsq00);
2082             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2083             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2084             rinv13           = gmx_mm_invsqrt_pd(rsq13);
2085             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2086             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2087             rinv23           = gmx_mm_invsqrt_pd(rsq23);
2088             rinv31           = gmx_mm_invsqrt_pd(rsq31);
2089             rinv32           = gmx_mm_invsqrt_pd(rsq32);
2090             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2091
2092             fjx0             = _mm_setzero_pd();
2093             fjy0             = _mm_setzero_pd();
2094             fjz0             = _mm_setzero_pd();
2095             fjx1             = _mm_setzero_pd();
2096             fjy1             = _mm_setzero_pd();
2097             fjz1             = _mm_setzero_pd();
2098             fjx2             = _mm_setzero_pd();
2099             fjy2             = _mm_setzero_pd();
2100             fjz2             = _mm_setzero_pd();
2101             fjx3             = _mm_setzero_pd();
2102             fjy3             = _mm_setzero_pd();
2103             fjz3             = _mm_setzero_pd();
2104
2105             /**************************
2106              * CALCULATE INTERACTIONS *
2107              **************************/
2108
2109             r00              = _mm_mul_pd(rsq00,rinv00);
2110
2111             /* Calculate table index by multiplying r with table scale and truncate to integer */
2112             rt               = _mm_mul_pd(r00,vftabscale);
2113             vfitab           = _mm_cvttpd_epi32(rt);
2114             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2115             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2116
2117             /* CUBIC SPLINE TABLE DISPERSION */
2118             vfitab           = _mm_add_epi32(vfitab,ifour);
2119             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2120             F                = _mm_setzero_pd();
2121             GMX_MM_TRANSPOSE2_PD(Y,F);
2122             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2123             H                = _mm_setzero_pd();
2124             GMX_MM_TRANSPOSE2_PD(G,H);
2125             Heps             = _mm_mul_pd(vfeps,H);
2126             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2127             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2128             fvdw6            = _mm_mul_pd(c6_00,FF);
2129
2130             /* CUBIC SPLINE TABLE REPULSION */
2131             vfitab           = _mm_add_epi32(vfitab,ifour);
2132             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2133             F                = _mm_setzero_pd();
2134             GMX_MM_TRANSPOSE2_PD(Y,F);
2135             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2136             H                = _mm_setzero_pd();
2137             GMX_MM_TRANSPOSE2_PD(G,H);
2138             Heps             = _mm_mul_pd(vfeps,H);
2139             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2140             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2141             fvdw12           = _mm_mul_pd(c12_00,FF);
2142             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2143
2144             fscal            = fvdw;
2145
2146             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2147
2148             /* Calculate temporary vectorial force */
2149             tx               = _mm_mul_pd(fscal,dx00);
2150             ty               = _mm_mul_pd(fscal,dy00);
2151             tz               = _mm_mul_pd(fscal,dz00);
2152
2153             /* Update vectorial force */
2154             fix0             = _mm_add_pd(fix0,tx);
2155             fiy0             = _mm_add_pd(fiy0,ty);
2156             fiz0             = _mm_add_pd(fiz0,tz);
2157
2158             fjx0             = _mm_add_pd(fjx0,tx);
2159             fjy0             = _mm_add_pd(fjy0,ty);
2160             fjz0             = _mm_add_pd(fjz0,tz);
2161
2162             /**************************
2163              * CALCULATE INTERACTIONS *
2164              **************************/
2165
2166             r11              = _mm_mul_pd(rsq11,rinv11);
2167
2168             /* Calculate table index by multiplying r with table scale and truncate to integer */
2169             rt               = _mm_mul_pd(r11,vftabscale);
2170             vfitab           = _mm_cvttpd_epi32(rt);
2171             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2172             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2173
2174             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2175             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2176             F                = _mm_setzero_pd();
2177             GMX_MM_TRANSPOSE2_PD(Y,F);
2178             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2179             H                = _mm_setzero_pd();
2180             GMX_MM_TRANSPOSE2_PD(G,H);
2181             Heps             = _mm_mul_pd(vfeps,H);
2182             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2183             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2184             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2185
2186             fscal            = felec;
2187
2188             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2189
2190             /* Calculate temporary vectorial force */
2191             tx               = _mm_mul_pd(fscal,dx11);
2192             ty               = _mm_mul_pd(fscal,dy11);
2193             tz               = _mm_mul_pd(fscal,dz11);
2194
2195             /* Update vectorial force */
2196             fix1             = _mm_add_pd(fix1,tx);
2197             fiy1             = _mm_add_pd(fiy1,ty);
2198             fiz1             = _mm_add_pd(fiz1,tz);
2199
2200             fjx1             = _mm_add_pd(fjx1,tx);
2201             fjy1             = _mm_add_pd(fjy1,ty);
2202             fjz1             = _mm_add_pd(fjz1,tz);
2203
2204             /**************************
2205              * CALCULATE INTERACTIONS *
2206              **************************/
2207
2208             r12              = _mm_mul_pd(rsq12,rinv12);
2209
2210             /* Calculate table index by multiplying r with table scale and truncate to integer */
2211             rt               = _mm_mul_pd(r12,vftabscale);
2212             vfitab           = _mm_cvttpd_epi32(rt);
2213             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2214             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2215
2216             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2217             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2218             F                = _mm_setzero_pd();
2219             GMX_MM_TRANSPOSE2_PD(Y,F);
2220             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2221             H                = _mm_setzero_pd();
2222             GMX_MM_TRANSPOSE2_PD(G,H);
2223             Heps             = _mm_mul_pd(vfeps,H);
2224             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2225             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2226             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2227
2228             fscal            = felec;
2229
2230             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2231
2232             /* Calculate temporary vectorial force */
2233             tx               = _mm_mul_pd(fscal,dx12);
2234             ty               = _mm_mul_pd(fscal,dy12);
2235             tz               = _mm_mul_pd(fscal,dz12);
2236
2237             /* Update vectorial force */
2238             fix1             = _mm_add_pd(fix1,tx);
2239             fiy1             = _mm_add_pd(fiy1,ty);
2240             fiz1             = _mm_add_pd(fiz1,tz);
2241
2242             fjx2             = _mm_add_pd(fjx2,tx);
2243             fjy2             = _mm_add_pd(fjy2,ty);
2244             fjz2             = _mm_add_pd(fjz2,tz);
2245
2246             /**************************
2247              * CALCULATE INTERACTIONS *
2248              **************************/
2249
2250             r13              = _mm_mul_pd(rsq13,rinv13);
2251
2252             /* Calculate table index by multiplying r with table scale and truncate to integer */
2253             rt               = _mm_mul_pd(r13,vftabscale);
2254             vfitab           = _mm_cvttpd_epi32(rt);
2255             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2256             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2257
2258             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2259             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2260             F                = _mm_setzero_pd();
2261             GMX_MM_TRANSPOSE2_PD(Y,F);
2262             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2263             H                = _mm_setzero_pd();
2264             GMX_MM_TRANSPOSE2_PD(G,H);
2265             Heps             = _mm_mul_pd(vfeps,H);
2266             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2267             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2268             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2269
2270             fscal            = felec;
2271
2272             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2273
2274             /* Calculate temporary vectorial force */
2275             tx               = _mm_mul_pd(fscal,dx13);
2276             ty               = _mm_mul_pd(fscal,dy13);
2277             tz               = _mm_mul_pd(fscal,dz13);
2278
2279             /* Update vectorial force */
2280             fix1             = _mm_add_pd(fix1,tx);
2281             fiy1             = _mm_add_pd(fiy1,ty);
2282             fiz1             = _mm_add_pd(fiz1,tz);
2283
2284             fjx3             = _mm_add_pd(fjx3,tx);
2285             fjy3             = _mm_add_pd(fjy3,ty);
2286             fjz3             = _mm_add_pd(fjz3,tz);
2287
2288             /**************************
2289              * CALCULATE INTERACTIONS *
2290              **************************/
2291
2292             r21              = _mm_mul_pd(rsq21,rinv21);
2293
2294             /* Calculate table index by multiplying r with table scale and truncate to integer */
2295             rt               = _mm_mul_pd(r21,vftabscale);
2296             vfitab           = _mm_cvttpd_epi32(rt);
2297             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2298             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2299
2300             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2301             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2302             F                = _mm_setzero_pd();
2303             GMX_MM_TRANSPOSE2_PD(Y,F);
2304             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2305             H                = _mm_setzero_pd();
2306             GMX_MM_TRANSPOSE2_PD(G,H);
2307             Heps             = _mm_mul_pd(vfeps,H);
2308             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2309             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2310             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2311
2312             fscal            = felec;
2313
2314             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2315
2316             /* Calculate temporary vectorial force */
2317             tx               = _mm_mul_pd(fscal,dx21);
2318             ty               = _mm_mul_pd(fscal,dy21);
2319             tz               = _mm_mul_pd(fscal,dz21);
2320
2321             /* Update vectorial force */
2322             fix2             = _mm_add_pd(fix2,tx);
2323             fiy2             = _mm_add_pd(fiy2,ty);
2324             fiz2             = _mm_add_pd(fiz2,tz);
2325
2326             fjx1             = _mm_add_pd(fjx1,tx);
2327             fjy1             = _mm_add_pd(fjy1,ty);
2328             fjz1             = _mm_add_pd(fjz1,tz);
2329
2330             /**************************
2331              * CALCULATE INTERACTIONS *
2332              **************************/
2333
2334             r22              = _mm_mul_pd(rsq22,rinv22);
2335
2336             /* Calculate table index by multiplying r with table scale and truncate to integer */
2337             rt               = _mm_mul_pd(r22,vftabscale);
2338             vfitab           = _mm_cvttpd_epi32(rt);
2339             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2340             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2341
2342             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2343             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2344             F                = _mm_setzero_pd();
2345             GMX_MM_TRANSPOSE2_PD(Y,F);
2346             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2347             H                = _mm_setzero_pd();
2348             GMX_MM_TRANSPOSE2_PD(G,H);
2349             Heps             = _mm_mul_pd(vfeps,H);
2350             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2351             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2352             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2353
2354             fscal            = felec;
2355
2356             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2357
2358             /* Calculate temporary vectorial force */
2359             tx               = _mm_mul_pd(fscal,dx22);
2360             ty               = _mm_mul_pd(fscal,dy22);
2361             tz               = _mm_mul_pd(fscal,dz22);
2362
2363             /* Update vectorial force */
2364             fix2             = _mm_add_pd(fix2,tx);
2365             fiy2             = _mm_add_pd(fiy2,ty);
2366             fiz2             = _mm_add_pd(fiz2,tz);
2367
2368             fjx2             = _mm_add_pd(fjx2,tx);
2369             fjy2             = _mm_add_pd(fjy2,ty);
2370             fjz2             = _mm_add_pd(fjz2,tz);
2371
2372             /**************************
2373              * CALCULATE INTERACTIONS *
2374              **************************/
2375
2376             r23              = _mm_mul_pd(rsq23,rinv23);
2377
2378             /* Calculate table index by multiplying r with table scale and truncate to integer */
2379             rt               = _mm_mul_pd(r23,vftabscale);
2380             vfitab           = _mm_cvttpd_epi32(rt);
2381             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2382             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2383
2384             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2385             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2386             F                = _mm_setzero_pd();
2387             GMX_MM_TRANSPOSE2_PD(Y,F);
2388             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2389             H                = _mm_setzero_pd();
2390             GMX_MM_TRANSPOSE2_PD(G,H);
2391             Heps             = _mm_mul_pd(vfeps,H);
2392             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2393             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2394             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2395
2396             fscal            = felec;
2397
2398             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2399
2400             /* Calculate temporary vectorial force */
2401             tx               = _mm_mul_pd(fscal,dx23);
2402             ty               = _mm_mul_pd(fscal,dy23);
2403             tz               = _mm_mul_pd(fscal,dz23);
2404
2405             /* Update vectorial force */
2406             fix2             = _mm_add_pd(fix2,tx);
2407             fiy2             = _mm_add_pd(fiy2,ty);
2408             fiz2             = _mm_add_pd(fiz2,tz);
2409
2410             fjx3             = _mm_add_pd(fjx3,tx);
2411             fjy3             = _mm_add_pd(fjy3,ty);
2412             fjz3             = _mm_add_pd(fjz3,tz);
2413
2414             /**************************
2415              * CALCULATE INTERACTIONS *
2416              **************************/
2417
2418             r31              = _mm_mul_pd(rsq31,rinv31);
2419
2420             /* Calculate table index by multiplying r with table scale and truncate to integer */
2421             rt               = _mm_mul_pd(r31,vftabscale);
2422             vfitab           = _mm_cvttpd_epi32(rt);
2423             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2424             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2425
2426             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2427             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2428             F                = _mm_setzero_pd();
2429             GMX_MM_TRANSPOSE2_PD(Y,F);
2430             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2431             H                = _mm_setzero_pd();
2432             GMX_MM_TRANSPOSE2_PD(G,H);
2433             Heps             = _mm_mul_pd(vfeps,H);
2434             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2435             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2436             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2437
2438             fscal            = felec;
2439
2440             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2441
2442             /* Calculate temporary vectorial force */
2443             tx               = _mm_mul_pd(fscal,dx31);
2444             ty               = _mm_mul_pd(fscal,dy31);
2445             tz               = _mm_mul_pd(fscal,dz31);
2446
2447             /* Update vectorial force */
2448             fix3             = _mm_add_pd(fix3,tx);
2449             fiy3             = _mm_add_pd(fiy3,ty);
2450             fiz3             = _mm_add_pd(fiz3,tz);
2451
2452             fjx1             = _mm_add_pd(fjx1,tx);
2453             fjy1             = _mm_add_pd(fjy1,ty);
2454             fjz1             = _mm_add_pd(fjz1,tz);
2455
2456             /**************************
2457              * CALCULATE INTERACTIONS *
2458              **************************/
2459
2460             r32              = _mm_mul_pd(rsq32,rinv32);
2461
2462             /* Calculate table index by multiplying r with table scale and truncate to integer */
2463             rt               = _mm_mul_pd(r32,vftabscale);
2464             vfitab           = _mm_cvttpd_epi32(rt);
2465             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2466             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2467
2468             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2469             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2470             F                = _mm_setzero_pd();
2471             GMX_MM_TRANSPOSE2_PD(Y,F);
2472             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2473             H                = _mm_setzero_pd();
2474             GMX_MM_TRANSPOSE2_PD(G,H);
2475             Heps             = _mm_mul_pd(vfeps,H);
2476             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2477             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2478             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2479
2480             fscal            = felec;
2481
2482             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2483
2484             /* Calculate temporary vectorial force */
2485             tx               = _mm_mul_pd(fscal,dx32);
2486             ty               = _mm_mul_pd(fscal,dy32);
2487             tz               = _mm_mul_pd(fscal,dz32);
2488
2489             /* Update vectorial force */
2490             fix3             = _mm_add_pd(fix3,tx);
2491             fiy3             = _mm_add_pd(fiy3,ty);
2492             fiz3             = _mm_add_pd(fiz3,tz);
2493
2494             fjx2             = _mm_add_pd(fjx2,tx);
2495             fjy2             = _mm_add_pd(fjy2,ty);
2496             fjz2             = _mm_add_pd(fjz2,tz);
2497
2498             /**************************
2499              * CALCULATE INTERACTIONS *
2500              **************************/
2501
2502             r33              = _mm_mul_pd(rsq33,rinv33);
2503
2504             /* Calculate table index by multiplying r with table scale and truncate to integer */
2505             rt               = _mm_mul_pd(r33,vftabscale);
2506             vfitab           = _mm_cvttpd_epi32(rt);
2507             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2508             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2509
2510             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2511             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2512             F                = _mm_setzero_pd();
2513             GMX_MM_TRANSPOSE2_PD(Y,F);
2514             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2515             H                = _mm_setzero_pd();
2516             GMX_MM_TRANSPOSE2_PD(G,H);
2517             Heps             = _mm_mul_pd(vfeps,H);
2518             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2519             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2520             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2521
2522             fscal            = felec;
2523
2524             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2525
2526             /* Calculate temporary vectorial force */
2527             tx               = _mm_mul_pd(fscal,dx33);
2528             ty               = _mm_mul_pd(fscal,dy33);
2529             tz               = _mm_mul_pd(fscal,dz33);
2530
2531             /* Update vectorial force */
2532             fix3             = _mm_add_pd(fix3,tx);
2533             fiy3             = _mm_add_pd(fiy3,ty);
2534             fiz3             = _mm_add_pd(fiz3,tz);
2535
2536             fjx3             = _mm_add_pd(fjx3,tx);
2537             fjy3             = _mm_add_pd(fjy3,ty);
2538             fjz3             = _mm_add_pd(fjz3,tz);
2539
2540             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2541
2542             /* Inner loop uses 402 flops */
2543         }
2544
2545         /* End of innermost loop */
2546
2547         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2548                                               f+i_coord_offset,fshift+i_shift_offset);
2549
2550         /* Increment number of inner iterations */
2551         inneriter                  += j_index_end - j_index_start;
2552
2553         /* Outer loop uses 24 flops */
2554     }
2555
2556     /* Increment number of outer iterations */
2557     outeriter        += nri;
2558
2559     /* Update outer/inner flops */
2560
2561     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*402);
2562 }