src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse2_single
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse2_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwioffset3;
  89     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  93     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  95     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  97     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 105     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 106     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 107     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 108     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 109     real             *charge;
 110     int              nvdwtype;
 111     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 112     int              *vdwtype;
 113     real             *vdwparam;
 114     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 115     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 116     __m128i          vfitab;
 117     __m128i          ifour       = _mm_set1_epi32(4);
 118     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 119     real             *vftab;
 120     __m128           dummy_mask,cutoff_mask;
 121     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 122     __m128           one     = _mm_set1_ps(1.0);
 123     __m128           two     = _mm_set1_ps(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm_set1_ps(fr->ic->epsfac);
 136     charge           = mdatoms->chargeA;
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 140
 141     vftab            = kernel_data->table_elec_vdw->data;
 142     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 143
 144     /* Setup water-specific parameters */
 145     inr              = nlist->iinr[0];
 146     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 147     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 148     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 149     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 150
 151     jq1              = _mm_set1_ps(charge[inr+1]);
 152     jq2              = _mm_set1_ps(charge[inr+2]);
 153     jq3              = _mm_set1_ps(charge[inr+3]);
 154     vdwjidx0A        = 2*vdwtype[inr+0];
 155     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 156     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 157     qq11             = _mm_mul_ps(iq1,jq1);
 158     qq12             = _mm_mul_ps(iq1,jq2);
 159     qq13             = _mm_mul_ps(iq1,jq3);
 160     qq21             = _mm_mul_ps(iq2,jq1);
 161     qq22             = _mm_mul_ps(iq2,jq2);
 162     qq23             = _mm_mul_ps(iq2,jq3);
 163     qq31             = _mm_mul_ps(iq3,jq1);
 164     qq32             = _mm_mul_ps(iq3,jq2);
 165     qq33             = _mm_mul_ps(iq3,jq3);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     for(iidx=0;iidx<4*DIM;iidx++)
 178     {
 179         scratch[iidx] = 0.0;
 180     }
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 199
 200         fix0             = _mm_setzero_ps();
 201         fiy0             = _mm_setzero_ps();
 202         fiz0             = _mm_setzero_ps();
 203         fix1             = _mm_setzero_ps();
 204         fiy1             = _mm_setzero_ps();
 205         fiz1             = _mm_setzero_ps();
 206         fix2             = _mm_setzero_ps();
 207         fiy2             = _mm_setzero_ps();
 208         fiz2             = _mm_setzero_ps();
 209         fix3             = _mm_setzero_ps();
 210         fiy3             = _mm_setzero_ps();
 211         fiz3             = _mm_setzero_ps();
 212
 213         /* Reset potential sums */
 214         velecsum         = _mm_setzero_ps();
 215         vvdwsum          = _mm_setzero_ps();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             jnrC             = jjnr[jidx+2];
 225             jnrD             = jjnr[jidx+3];
 226             j_coord_offsetA  = DIM*jnrA;
 227             j_coord_offsetB  = DIM*jnrB;
 228             j_coord_offsetC  = DIM*jnrC;
 229             j_coord_offsetD  = DIM*jnrD;
 230
 231             /* load j atom coordinates */
 232             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 233                                               x+j_coord_offsetC,x+j_coord_offsetD,
 234                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 235                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_ps(ix0,jx0);
 239             dy00             = _mm_sub_ps(iy0,jy0);
 240             dz00             = _mm_sub_ps(iz0,jz0);
 241             dx11             = _mm_sub_ps(ix1,jx1);
 242             dy11             = _mm_sub_ps(iy1,jy1);
 243             dz11             = _mm_sub_ps(iz1,jz1);
 244             dx12             = _mm_sub_ps(ix1,jx2);
 245             dy12             = _mm_sub_ps(iy1,jy2);
 246             dz12             = _mm_sub_ps(iz1,jz2);
 247             dx13             = _mm_sub_ps(ix1,jx3);
 248             dy13             = _mm_sub_ps(iy1,jy3);
 249             dz13             = _mm_sub_ps(iz1,jz3);
 250             dx21             = _mm_sub_ps(ix2,jx1);
 251             dy21             = _mm_sub_ps(iy2,jy1);
 252             dz21             = _mm_sub_ps(iz2,jz1);
 253             dx22             = _mm_sub_ps(ix2,jx2);
 254             dy22             = _mm_sub_ps(iy2,jy2);
 255             dz22             = _mm_sub_ps(iz2,jz2);
 256             dx23             = _mm_sub_ps(ix2,jx3);
 257             dy23             = _mm_sub_ps(iy2,jy3);
 258             dz23             = _mm_sub_ps(iz2,jz3);
 259             dx31             = _mm_sub_ps(ix3,jx1);
 260             dy31             = _mm_sub_ps(iy3,jy1);
 261             dz31             = _mm_sub_ps(iz3,jz1);
 262             dx32             = _mm_sub_ps(ix3,jx2);
 263             dy32             = _mm_sub_ps(iy3,jy2);
 264             dz32             = _mm_sub_ps(iz3,jz2);
 265             dx33             = _mm_sub_ps(ix3,jx3);
 266             dy33             = _mm_sub_ps(iy3,jy3);
 267             dz33             = _mm_sub_ps(iz3,jz3);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 271             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 272             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 273             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 274             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 275             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 276             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 277             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 278             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 279             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 280
 281             rinv00           = sse2_invsqrt_f(rsq00);
 282             rinv11           = sse2_invsqrt_f(rsq11);
 283             rinv12           = sse2_invsqrt_f(rsq12);
 284             rinv13           = sse2_invsqrt_f(rsq13);
 285             rinv21           = sse2_invsqrt_f(rsq21);
 286             rinv22           = sse2_invsqrt_f(rsq22);
 287             rinv23           = sse2_invsqrt_f(rsq23);
 288             rinv31           = sse2_invsqrt_f(rsq31);
 289             rinv32           = sse2_invsqrt_f(rsq32);
 290             rinv33           = sse2_invsqrt_f(rsq33);
 291
 292             fjx0             = _mm_setzero_ps();
 293             fjy0             = _mm_setzero_ps();
 294             fjz0             = _mm_setzero_ps();
 295             fjx1             = _mm_setzero_ps();
 296             fjy1             = _mm_setzero_ps();
 297             fjz1             = _mm_setzero_ps();
 298             fjx2             = _mm_setzero_ps();
 299             fjy2             = _mm_setzero_ps();
 300             fjz2             = _mm_setzero_ps();
 301             fjx3             = _mm_setzero_ps();
 302             fjy3             = _mm_setzero_ps();
 303             fjz3             = _mm_setzero_ps();
 304
 305             /**************************
 306              * CALCULATE INTERACTIONS *
 307              **************************/
 308
 309             r00              = _mm_mul_ps(rsq00,rinv00);
 310
 311             /* Calculate table index by multiplying r with table scale and truncate to integer */
 312             rt               = _mm_mul_ps(r00,vftabscale);
 313             vfitab           = _mm_cvttps_epi32(rt);
 314             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 315             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 316
 317             /* CUBIC SPLINE TABLE DISPERSION */
 318             vfitab           = _mm_add_epi32(vfitab,ifour);
 319             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 320             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 321             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 322             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 323             _MM_TRANSPOSE4_PS(Y,F,G,H);
 324             Heps             = _mm_mul_ps(vfeps,H);
 325             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 326             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 327             vvdw6            = _mm_mul_ps(c6_00,VV);
 328             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 329             fvdw6            = _mm_mul_ps(c6_00,FF);
 330
 331             /* CUBIC SPLINE TABLE REPULSION */
 332             vfitab           = _mm_add_epi32(vfitab,ifour);
 333             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 334             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 335             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 336             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 337             _MM_TRANSPOSE4_PS(Y,F,G,H);
 338             Heps             = _mm_mul_ps(vfeps,H);
 339             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 340             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 341             vvdw12           = _mm_mul_ps(c12_00,VV);
 342             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 343             fvdw12           = _mm_mul_ps(c12_00,FF);
 344             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 345             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 346
 347             /* Update potential sum for this i atom from the interaction with this j atom. */
 348             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 349
 350             fscal            = fvdw;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = _mm_mul_ps(fscal,dx00);
 354             ty               = _mm_mul_ps(fscal,dy00);
 355             tz               = _mm_mul_ps(fscal,dz00);
 356
 357             /* Update vectorial force */
 358             fix0             = _mm_add_ps(fix0,tx);
 359             fiy0             = _mm_add_ps(fiy0,ty);
 360             fiz0             = _mm_add_ps(fiz0,tz);
 361
 362             fjx0             = _mm_add_ps(fjx0,tx);
 363             fjy0             = _mm_add_ps(fjy0,ty);
 364             fjz0             = _mm_add_ps(fjz0,tz);
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             r11              = _mm_mul_ps(rsq11,rinv11);
 371
 372             /* Calculate table index by multiplying r with table scale and truncate to integer */
 373             rt               = _mm_mul_ps(r11,vftabscale);
 374             vfitab           = _mm_cvttps_epi32(rt);
 375             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 376             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 377
 378             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 379             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 380             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 381             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 382             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 383             _MM_TRANSPOSE4_PS(Y,F,G,H);
 384             Heps             = _mm_mul_ps(vfeps,H);
 385             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 386             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 387             velec            = _mm_mul_ps(qq11,VV);
 388             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 389             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velecsum         = _mm_add_ps(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = _mm_mul_ps(fscal,dx11);
 398             ty               = _mm_mul_ps(fscal,dy11);
 399             tz               = _mm_mul_ps(fscal,dz11);
 400
 401             /* Update vectorial force */
 402             fix1             = _mm_add_ps(fix1,tx);
 403             fiy1             = _mm_add_ps(fiy1,ty);
 404             fiz1             = _mm_add_ps(fiz1,tz);
 405
 406             fjx1             = _mm_add_ps(fjx1,tx);
 407             fjy1             = _mm_add_ps(fjy1,ty);
 408             fjz1             = _mm_add_ps(fjz1,tz);
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             r12              = _mm_mul_ps(rsq12,rinv12);
 415
 416             /* Calculate table index by multiplying r with table scale and truncate to integer */
 417             rt               = _mm_mul_ps(r12,vftabscale);
 418             vfitab           = _mm_cvttps_epi32(rt);
 419             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 420             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 421
 422             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 423             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 424             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 425             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 426             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 427             _MM_TRANSPOSE4_PS(Y,F,G,H);
 428             Heps             = _mm_mul_ps(vfeps,H);
 429             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 430             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 431             velec            = _mm_mul_ps(qq12,VV);
 432             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 433             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
 434
 435             /* Update potential sum for this i atom from the interaction with this j atom. */
 436             velecsum         = _mm_add_ps(velecsum,velec);
 437
 438             fscal            = felec;
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm_mul_ps(fscal,dx12);
 442             ty               = _mm_mul_ps(fscal,dy12);
 443             tz               = _mm_mul_ps(fscal,dz12);
 444
 445             /* Update vectorial force */
 446             fix1             = _mm_add_ps(fix1,tx);
 447             fiy1             = _mm_add_ps(fiy1,ty);
 448             fiz1             = _mm_add_ps(fiz1,tz);
 449
 450             fjx2             = _mm_add_ps(fjx2,tx);
 451             fjy2             = _mm_add_ps(fjy2,ty);
 452             fjz2             = _mm_add_ps(fjz2,tz);
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             r13              = _mm_mul_ps(rsq13,rinv13);
 459
 460             /* Calculate table index by multiplying r with table scale and truncate to integer */
 461             rt               = _mm_mul_ps(r13,vftabscale);
 462             vfitab           = _mm_cvttps_epi32(rt);
 463             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 464             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 465
 466             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 467             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 468             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 469             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 470             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 471             _MM_TRANSPOSE4_PS(Y,F,G,H);
 472             Heps             = _mm_mul_ps(vfeps,H);
 473             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 474             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 475             velec            = _mm_mul_ps(qq13,VV);
 476             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 477             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velecsum         = _mm_add_ps(velecsum,velec);
 481
 482             fscal            = felec;
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = _mm_mul_ps(fscal,dx13);
 486             ty               = _mm_mul_ps(fscal,dy13);
 487             tz               = _mm_mul_ps(fscal,dz13);
 488
 489             /* Update vectorial force */
 490             fix1             = _mm_add_ps(fix1,tx);
 491             fiy1             = _mm_add_ps(fiy1,ty);
 492             fiz1             = _mm_add_ps(fiz1,tz);
 493
 494             fjx3             = _mm_add_ps(fjx3,tx);
 495             fjy3             = _mm_add_ps(fjy3,ty);
 496             fjz3             = _mm_add_ps(fjz3,tz);
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             r21              = _mm_mul_ps(rsq21,rinv21);
 503
 504             /* Calculate table index by multiplying r with table scale and truncate to integer */
 505             rt               = _mm_mul_ps(r21,vftabscale);
 506             vfitab           = _mm_cvttps_epi32(rt);
 507             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 508             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 509
 510             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 511             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 512             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 513             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 514             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 515             _MM_TRANSPOSE4_PS(Y,F,G,H);
 516             Heps             = _mm_mul_ps(vfeps,H);
 517             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 518             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 519             velec            = _mm_mul_ps(qq21,VV);
 520             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 521             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velecsum         = _mm_add_ps(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm_mul_ps(fscal,dx21);
 530             ty               = _mm_mul_ps(fscal,dy21);
 531             tz               = _mm_mul_ps(fscal,dz21);
 532
 533             /* Update vectorial force */
 534             fix2             = _mm_add_ps(fix2,tx);
 535             fiy2             = _mm_add_ps(fiy2,ty);
 536             fiz2             = _mm_add_ps(fiz2,tz);
 537
 538             fjx1             = _mm_add_ps(fjx1,tx);
 539             fjy1             = _mm_add_ps(fjy1,ty);
 540             fjz1             = _mm_add_ps(fjz1,tz);
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             r22              = _mm_mul_ps(rsq22,rinv22);
 547
 548             /* Calculate table index by multiplying r with table scale and truncate to integer */
 549             rt               = _mm_mul_ps(r22,vftabscale);
 550             vfitab           = _mm_cvttps_epi32(rt);
 551             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 552             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 553
 554             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 555             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 556             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 557             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 558             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 559             _MM_TRANSPOSE4_PS(Y,F,G,H);
 560             Heps             = _mm_mul_ps(vfeps,H);
 561             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 562             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 563             velec            = _mm_mul_ps(qq22,VV);
 564             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 565             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
 566
 567             /* Update potential sum for this i atom from the interaction with this j atom. */
 568             velecsum         = _mm_add_ps(velecsum,velec);
 569
 570             fscal            = felec;
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = _mm_mul_ps(fscal,dx22);
 574             ty               = _mm_mul_ps(fscal,dy22);
 575             tz               = _mm_mul_ps(fscal,dz22);
 576
 577             /* Update vectorial force */
 578             fix2             = _mm_add_ps(fix2,tx);
 579             fiy2             = _mm_add_ps(fiy2,ty);
 580             fiz2             = _mm_add_ps(fiz2,tz);
 581
 582             fjx2             = _mm_add_ps(fjx2,tx);
 583             fjy2             = _mm_add_ps(fjy2,ty);
 584             fjz2             = _mm_add_ps(fjz2,tz);
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             r23              = _mm_mul_ps(rsq23,rinv23);
 591
 592             /* Calculate table index by multiplying r with table scale and truncate to integer */
 593             rt               = _mm_mul_ps(r23,vftabscale);
 594             vfitab           = _mm_cvttps_epi32(rt);
 595             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 596             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 597
 598             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 599             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 600             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 601             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 602             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 603             _MM_TRANSPOSE4_PS(Y,F,G,H);
 604             Heps             = _mm_mul_ps(vfeps,H);
 605             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 606             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 607             velec            = _mm_mul_ps(qq23,VV);
 608             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 609             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
 610
 611             /* Update potential sum for this i atom from the interaction with this j atom. */
 612             velecsum         = _mm_add_ps(velecsum,velec);
 613
 614             fscal            = felec;
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = _mm_mul_ps(fscal,dx23);
 618             ty               = _mm_mul_ps(fscal,dy23);
 619             tz               = _mm_mul_ps(fscal,dz23);
 620
 621             /* Update vectorial force */
 622             fix2             = _mm_add_ps(fix2,tx);
 623             fiy2             = _mm_add_ps(fiy2,ty);
 624             fiz2             = _mm_add_ps(fiz2,tz);
 625
 626             fjx3             = _mm_add_ps(fjx3,tx);
 627             fjy3             = _mm_add_ps(fjy3,ty);
 628             fjz3             = _mm_add_ps(fjz3,tz);
 629
 630             /**************************
 631              * CALCULATE INTERACTIONS *
 632              **************************/
 633
 634             r31              = _mm_mul_ps(rsq31,rinv31);
 635
 636             /* Calculate table index by multiplying r with table scale and truncate to integer */
 637             rt               = _mm_mul_ps(r31,vftabscale);
 638             vfitab           = _mm_cvttps_epi32(rt);
 639             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 640             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 641
 642             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 643             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 644             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 645             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 646             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 647             _MM_TRANSPOSE4_PS(Y,F,G,H);
 648             Heps             = _mm_mul_ps(vfeps,H);
 649             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 650             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 651             velec            = _mm_mul_ps(qq31,VV);
 652             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 653             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velecsum         = _mm_add_ps(velecsum,velec);
 657
 658             fscal            = felec;
 659
 660             /* Calculate temporary vectorial force */
 661             tx               = _mm_mul_ps(fscal,dx31);
 662             ty               = _mm_mul_ps(fscal,dy31);
 663             tz               = _mm_mul_ps(fscal,dz31);
 664
 665             /* Update vectorial force */
 666             fix3             = _mm_add_ps(fix3,tx);
 667             fiy3             = _mm_add_ps(fiy3,ty);
 668             fiz3             = _mm_add_ps(fiz3,tz);
 669
 670             fjx1             = _mm_add_ps(fjx1,tx);
 671             fjy1             = _mm_add_ps(fjy1,ty);
 672             fjz1             = _mm_add_ps(fjz1,tz);
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             r32              = _mm_mul_ps(rsq32,rinv32);
 679
 680             /* Calculate table index by multiplying r with table scale and truncate to integer */
 681             rt               = _mm_mul_ps(r32,vftabscale);
 682             vfitab           = _mm_cvttps_epi32(rt);
 683             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 684             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 685
 686             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 687             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 688             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 689             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 690             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 691             _MM_TRANSPOSE4_PS(Y,F,G,H);
 692             Heps             = _mm_mul_ps(vfeps,H);
 693             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 694             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 695             velec            = _mm_mul_ps(qq32,VV);
 696             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 697             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velecsum         = _mm_add_ps(velecsum,velec);
 701
 702             fscal            = felec;
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = _mm_mul_ps(fscal,dx32);
 706             ty               = _mm_mul_ps(fscal,dy32);
 707             tz               = _mm_mul_ps(fscal,dz32);
 708
 709             /* Update vectorial force */
 710             fix3             = _mm_add_ps(fix3,tx);
 711             fiy3             = _mm_add_ps(fiy3,ty);
 712             fiz3             = _mm_add_ps(fiz3,tz);
 713
 714             fjx2             = _mm_add_ps(fjx2,tx);
 715             fjy2             = _mm_add_ps(fjy2,ty);
 716             fjz2             = _mm_add_ps(fjz2,tz);
 717
 718             /**************************
 719              * CALCULATE INTERACTIONS *
 720              **************************/
 721
 722             r33              = _mm_mul_ps(rsq33,rinv33);
 723
 724             /* Calculate table index by multiplying r with table scale and truncate to integer */
 725             rt               = _mm_mul_ps(r33,vftabscale);
 726             vfitab           = _mm_cvttps_epi32(rt);
 727             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 728             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 729
 730             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 731             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 732             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 733             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 734             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 735             _MM_TRANSPOSE4_PS(Y,F,G,H);
 736             Heps             = _mm_mul_ps(vfeps,H);
 737             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 738             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 739             velec            = _mm_mul_ps(qq33,VV);
 740             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 741             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
 742
 743             /* Update potential sum for this i atom from the interaction with this j atom. */
 744             velecsum         = _mm_add_ps(velecsum,velec);
 745
 746             fscal            = felec;
 747
 748             /* Calculate temporary vectorial force */
 749             tx               = _mm_mul_ps(fscal,dx33);
 750             ty               = _mm_mul_ps(fscal,dy33);
 751             tz               = _mm_mul_ps(fscal,dz33);
 752
 753             /* Update vectorial force */
 754             fix3             = _mm_add_ps(fix3,tx);
 755             fiy3             = _mm_add_ps(fiy3,ty);
 756             fiz3             = _mm_add_ps(fiz3,tz);
 757
 758             fjx3             = _mm_add_ps(fjx3,tx);
 759             fjy3             = _mm_add_ps(fjy3,ty);
 760             fjz3             = _mm_add_ps(fjz3,tz);
 761
 762             fjptrA             = f+j_coord_offsetA;
 763             fjptrB             = f+j_coord_offsetB;
 764             fjptrC             = f+j_coord_offsetC;
 765             fjptrD             = f+j_coord_offsetD;
 766
 767             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 768                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 769                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 770
 771             /* Inner loop uses 446 flops */
 772         }
 773
 774         if(jidx<j_index_end)
 775         {
 776
 777             /* Get j neighbor index, and coordinate index */
 778             jnrlistA         = jjnr[jidx];
 779             jnrlistB         = jjnr[jidx+1];
 780             jnrlistC         = jjnr[jidx+2];
 781             jnrlistD         = jjnr[jidx+3];
 782             /* Sign of each element will be negative for non-real atoms.
 783              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 784              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 785              */
 786             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 787             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 788             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 789             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 790             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 791             j_coord_offsetA  = DIM*jnrA;
 792             j_coord_offsetB  = DIM*jnrB;
 793             j_coord_offsetC  = DIM*jnrC;
 794             j_coord_offsetD  = DIM*jnrD;
 795
 796             /* load j atom coordinates */
 797             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 798                                               x+j_coord_offsetC,x+j_coord_offsetD,
 799                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 800                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 801
 802             /* Calculate displacement vector */
 803             dx00             = _mm_sub_ps(ix0,jx0);
 804             dy00             = _mm_sub_ps(iy0,jy0);
 805             dz00             = _mm_sub_ps(iz0,jz0);
 806             dx11             = _mm_sub_ps(ix1,jx1);
 807             dy11             = _mm_sub_ps(iy1,jy1);
 808             dz11             = _mm_sub_ps(iz1,jz1);
 809             dx12             = _mm_sub_ps(ix1,jx2);
 810             dy12             = _mm_sub_ps(iy1,jy2);
 811             dz12             = _mm_sub_ps(iz1,jz2);
 812             dx13             = _mm_sub_ps(ix1,jx3);
 813             dy13             = _mm_sub_ps(iy1,jy3);
 814             dz13             = _mm_sub_ps(iz1,jz3);
 815             dx21             = _mm_sub_ps(ix2,jx1);
 816             dy21             = _mm_sub_ps(iy2,jy1);
 817             dz21             = _mm_sub_ps(iz2,jz1);
 818             dx22             = _mm_sub_ps(ix2,jx2);
 819             dy22             = _mm_sub_ps(iy2,jy2);
 820             dz22             = _mm_sub_ps(iz2,jz2);
 821             dx23             = _mm_sub_ps(ix2,jx3);
 822             dy23             = _mm_sub_ps(iy2,jy3);
 823             dz23             = _mm_sub_ps(iz2,jz3);
 824             dx31             = _mm_sub_ps(ix3,jx1);
 825             dy31             = _mm_sub_ps(iy3,jy1);
 826             dz31             = _mm_sub_ps(iz3,jz1);
 827             dx32             = _mm_sub_ps(ix3,jx2);
 828             dy32             = _mm_sub_ps(iy3,jy2);
 829             dz32             = _mm_sub_ps(iz3,jz2);
 830             dx33             = _mm_sub_ps(ix3,jx3);
 831             dy33             = _mm_sub_ps(iy3,jy3);
 832             dz33             = _mm_sub_ps(iz3,jz3);
 833
 834             /* Calculate squared distance and things based on it */
 835             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 836             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 837             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 838             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 839             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 840             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 841             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 842             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 843             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 844             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 845
 846             rinv00           = sse2_invsqrt_f(rsq00);
 847             rinv11           = sse2_invsqrt_f(rsq11);
 848             rinv12           = sse2_invsqrt_f(rsq12);
 849             rinv13           = sse2_invsqrt_f(rsq13);
 850             rinv21           = sse2_invsqrt_f(rsq21);
 851             rinv22           = sse2_invsqrt_f(rsq22);
 852             rinv23           = sse2_invsqrt_f(rsq23);
 853             rinv31           = sse2_invsqrt_f(rsq31);
 854             rinv32           = sse2_invsqrt_f(rsq32);
 855             rinv33           = sse2_invsqrt_f(rsq33);
 856
 857             fjx0             = _mm_setzero_ps();
 858             fjy0             = _mm_setzero_ps();
 859             fjz0             = _mm_setzero_ps();
 860             fjx1             = _mm_setzero_ps();
 861             fjy1             = _mm_setzero_ps();
 862             fjz1             = _mm_setzero_ps();
 863             fjx2             = _mm_setzero_ps();
 864             fjy2             = _mm_setzero_ps();
 865             fjz2             = _mm_setzero_ps();
 866             fjx3             = _mm_setzero_ps();
 867             fjy3             = _mm_setzero_ps();
 868             fjz3             = _mm_setzero_ps();
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             r00              = _mm_mul_ps(rsq00,rinv00);
 875             r00              = _mm_andnot_ps(dummy_mask,r00);
 876
 877             /* Calculate table index by multiplying r with table scale and truncate to integer */
 878             rt               = _mm_mul_ps(r00,vftabscale);
 879             vfitab           = _mm_cvttps_epi32(rt);
 880             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 881             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 882
 883             /* CUBIC SPLINE TABLE DISPERSION */
 884             vfitab           = _mm_add_epi32(vfitab,ifour);
 885             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 886             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 887             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 888             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 889             _MM_TRANSPOSE4_PS(Y,F,G,H);
 890             Heps             = _mm_mul_ps(vfeps,H);
 891             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 892             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 893             vvdw6            = _mm_mul_ps(c6_00,VV);
 894             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 895             fvdw6            = _mm_mul_ps(c6_00,FF);
 896
 897             /* CUBIC SPLINE TABLE REPULSION */
 898             vfitab           = _mm_add_epi32(vfitab,ifour);
 899             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 900             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 901             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 902             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 903             _MM_TRANSPOSE4_PS(Y,F,G,H);
 904             Heps             = _mm_mul_ps(vfeps,H);
 905             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 906             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 907             vvdw12           = _mm_mul_ps(c12_00,VV);
 908             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 909             fvdw12           = _mm_mul_ps(c12_00,FF);
 910             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 911             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 912
 913             /* Update potential sum for this i atom from the interaction with this j atom. */
 914             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 915             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 916
 917             fscal            = fvdw;
 918
 919             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = _mm_mul_ps(fscal,dx00);
 923             ty               = _mm_mul_ps(fscal,dy00);
 924             tz               = _mm_mul_ps(fscal,dz00);
 925
 926             /* Update vectorial force */
 927             fix0             = _mm_add_ps(fix0,tx);
 928             fiy0             = _mm_add_ps(fiy0,ty);
 929             fiz0             = _mm_add_ps(fiz0,tz);
 930
 931             fjx0             = _mm_add_ps(fjx0,tx);
 932             fjy0             = _mm_add_ps(fjy0,ty);
 933             fjz0             = _mm_add_ps(fjz0,tz);
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             r11              = _mm_mul_ps(rsq11,rinv11);
 940             r11              = _mm_andnot_ps(dummy_mask,r11);
 941
 942             /* Calculate table index by multiplying r with table scale and truncate to integer */
 943             rt               = _mm_mul_ps(r11,vftabscale);
 944             vfitab           = _mm_cvttps_epi32(rt);
 945             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 946             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 947
 948             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 949             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 950             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 951             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 952             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 953             _MM_TRANSPOSE4_PS(Y,F,G,H);
 954             Heps             = _mm_mul_ps(vfeps,H);
 955             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 956             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 957             velec            = _mm_mul_ps(qq11,VV);
 958             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 959             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 960
 961             /* Update potential sum for this i atom from the interaction with this j atom. */
 962             velec            = _mm_andnot_ps(dummy_mask,velec);
 963             velecsum         = _mm_add_ps(velecsum,velec);
 964
 965             fscal            = felec;
 966
 967             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 968
 969             /* Calculate temporary vectorial force */
 970             tx               = _mm_mul_ps(fscal,dx11);
 971             ty               = _mm_mul_ps(fscal,dy11);
 972             tz               = _mm_mul_ps(fscal,dz11);
 973
 974             /* Update vectorial force */
 975             fix1             = _mm_add_ps(fix1,tx);
 976             fiy1             = _mm_add_ps(fiy1,ty);
 977             fiz1             = _mm_add_ps(fiz1,tz);
 978
 979             fjx1             = _mm_add_ps(fjx1,tx);
 980             fjy1             = _mm_add_ps(fjy1,ty);
 981             fjz1             = _mm_add_ps(fjz1,tz);
 982
 983             /**************************
 984              * CALCULATE INTERACTIONS *
 985              **************************/
 986
 987             r12              = _mm_mul_ps(rsq12,rinv12);
 988             r12              = _mm_andnot_ps(dummy_mask,r12);
 989
 990             /* Calculate table index by multiplying r with table scale and truncate to integer */
 991             rt               = _mm_mul_ps(r12,vftabscale);
 992             vfitab           = _mm_cvttps_epi32(rt);
 993             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 994             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 995
 996             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 997             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 998             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 999             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1000             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1001             _MM_TRANSPOSE4_PS(Y,F,G,H);
1002             Heps             = _mm_mul_ps(vfeps,H);
1003             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1004             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1005             velec            = _mm_mul_ps(qq12,VV);
1006             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1007             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1008
1009             /* Update potential sum for this i atom from the interaction with this j atom. */
1010             velec            = _mm_andnot_ps(dummy_mask,velec);
1011             velecsum         = _mm_add_ps(velecsum,velec);
1012
1013             fscal            = felec;
1014
1015             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = _mm_mul_ps(fscal,dx12);
1019             ty               = _mm_mul_ps(fscal,dy12);
1020             tz               = _mm_mul_ps(fscal,dz12);
1021
1022             /* Update vectorial force */
1023             fix1             = _mm_add_ps(fix1,tx);
1024             fiy1             = _mm_add_ps(fiy1,ty);
1025             fiz1             = _mm_add_ps(fiz1,tz);
1026
1027             fjx2             = _mm_add_ps(fjx2,tx);
1028             fjy2             = _mm_add_ps(fjy2,ty);
1029             fjz2             = _mm_add_ps(fjz2,tz);
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             r13              = _mm_mul_ps(rsq13,rinv13);
1036             r13              = _mm_andnot_ps(dummy_mask,r13);
1037
1038             /* Calculate table index by multiplying r with table scale and truncate to integer */
1039             rt               = _mm_mul_ps(r13,vftabscale);
1040             vfitab           = _mm_cvttps_epi32(rt);
1041             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1042             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1043
1044             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1045             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1046             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1047             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1048             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1049             _MM_TRANSPOSE4_PS(Y,F,G,H);
1050             Heps             = _mm_mul_ps(vfeps,H);
1051             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1052             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1053             velec            = _mm_mul_ps(qq13,VV);
1054             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1055             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1056
1057             /* Update potential sum for this i atom from the interaction with this j atom. */
1058             velec            = _mm_andnot_ps(dummy_mask,velec);
1059             velecsum         = _mm_add_ps(velecsum,velec);
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = _mm_mul_ps(fscal,dx13);
1067             ty               = _mm_mul_ps(fscal,dy13);
1068             tz               = _mm_mul_ps(fscal,dz13);
1069
1070             /* Update vectorial force */
1071             fix1             = _mm_add_ps(fix1,tx);
1072             fiy1             = _mm_add_ps(fiy1,ty);
1073             fiz1             = _mm_add_ps(fiz1,tz);
1074
1075             fjx3             = _mm_add_ps(fjx3,tx);
1076             fjy3             = _mm_add_ps(fjy3,ty);
1077             fjz3             = _mm_add_ps(fjz3,tz);
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             r21              = _mm_mul_ps(rsq21,rinv21);
1084             r21              = _mm_andnot_ps(dummy_mask,r21);
1085
1086             /* Calculate table index by multiplying r with table scale and truncate to integer */
1087             rt               = _mm_mul_ps(r21,vftabscale);
1088             vfitab           = _mm_cvttps_epi32(rt);
1089             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1090             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1091
1092             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1093             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1094             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1095             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1096             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1097             _MM_TRANSPOSE4_PS(Y,F,G,H);
1098             Heps             = _mm_mul_ps(vfeps,H);
1099             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1100             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1101             velec            = _mm_mul_ps(qq21,VV);
1102             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1103             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1104
1105             /* Update potential sum for this i atom from the interaction with this j atom. */
1106             velec            = _mm_andnot_ps(dummy_mask,velec);
1107             velecsum         = _mm_add_ps(velecsum,velec);
1108
1109             fscal            = felec;
1110
1111             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1112
1113             /* Calculate temporary vectorial force */
1114             tx               = _mm_mul_ps(fscal,dx21);
1115             ty               = _mm_mul_ps(fscal,dy21);
1116             tz               = _mm_mul_ps(fscal,dz21);
1117
1118             /* Update vectorial force */
1119             fix2             = _mm_add_ps(fix2,tx);
1120             fiy2             = _mm_add_ps(fiy2,ty);
1121             fiz2             = _mm_add_ps(fiz2,tz);
1122
1123             fjx1             = _mm_add_ps(fjx1,tx);
1124             fjy1             = _mm_add_ps(fjy1,ty);
1125             fjz1             = _mm_add_ps(fjz1,tz);
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             r22              = _mm_mul_ps(rsq22,rinv22);
1132             r22              = _mm_andnot_ps(dummy_mask,r22);
1133
1134             /* Calculate table index by multiplying r with table scale and truncate to integer */
1135             rt               = _mm_mul_ps(r22,vftabscale);
1136             vfitab           = _mm_cvttps_epi32(rt);
1137             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1138             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1139
1140             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1141             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1142             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1143             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1144             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1145             _MM_TRANSPOSE4_PS(Y,F,G,H);
1146             Heps             = _mm_mul_ps(vfeps,H);
1147             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1148             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1149             velec            = _mm_mul_ps(qq22,VV);
1150             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1151             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1152
1153             /* Update potential sum for this i atom from the interaction with this j atom. */
1154             velec            = _mm_andnot_ps(dummy_mask,velec);
1155             velecsum         = _mm_add_ps(velecsum,velec);
1156
1157             fscal            = felec;
1158
1159             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1160
1161             /* Calculate temporary vectorial force */
1162             tx               = _mm_mul_ps(fscal,dx22);
1163             ty               = _mm_mul_ps(fscal,dy22);
1164             tz               = _mm_mul_ps(fscal,dz22);
1165
1166             /* Update vectorial force */
1167             fix2             = _mm_add_ps(fix2,tx);
1168             fiy2             = _mm_add_ps(fiy2,ty);
1169             fiz2             = _mm_add_ps(fiz2,tz);
1170
1171             fjx2             = _mm_add_ps(fjx2,tx);
1172             fjy2             = _mm_add_ps(fjy2,ty);
1173             fjz2             = _mm_add_ps(fjz2,tz);
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             r23              = _mm_mul_ps(rsq23,rinv23);
1180             r23              = _mm_andnot_ps(dummy_mask,r23);
1181
1182             /* Calculate table index by multiplying r with table scale and truncate to integer */
1183             rt               = _mm_mul_ps(r23,vftabscale);
1184             vfitab           = _mm_cvttps_epi32(rt);
1185             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1186             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1187
1188             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1189             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1190             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1191             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1192             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1193             _MM_TRANSPOSE4_PS(Y,F,G,H);
1194             Heps             = _mm_mul_ps(vfeps,H);
1195             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1196             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1197             velec            = _mm_mul_ps(qq23,VV);
1198             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1199             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1200
1201             /* Update potential sum for this i atom from the interaction with this j atom. */
1202             velec            = _mm_andnot_ps(dummy_mask,velec);
1203             velecsum         = _mm_add_ps(velecsum,velec);
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm_mul_ps(fscal,dx23);
1211             ty               = _mm_mul_ps(fscal,dy23);
1212             tz               = _mm_mul_ps(fscal,dz23);
1213
1214             /* Update vectorial force */
1215             fix2             = _mm_add_ps(fix2,tx);
1216             fiy2             = _mm_add_ps(fiy2,ty);
1217             fiz2             = _mm_add_ps(fiz2,tz);
1218
1219             fjx3             = _mm_add_ps(fjx3,tx);
1220             fjy3             = _mm_add_ps(fjy3,ty);
1221             fjz3             = _mm_add_ps(fjz3,tz);
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             r31              = _mm_mul_ps(rsq31,rinv31);
1228             r31              = _mm_andnot_ps(dummy_mask,r31);
1229
1230             /* Calculate table index by multiplying r with table scale and truncate to integer */
1231             rt               = _mm_mul_ps(r31,vftabscale);
1232             vfitab           = _mm_cvttps_epi32(rt);
1233             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1234             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1235
1236             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1237             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1238             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1239             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1240             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1241             _MM_TRANSPOSE4_PS(Y,F,G,H);
1242             Heps             = _mm_mul_ps(vfeps,H);
1243             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1244             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1245             velec            = _mm_mul_ps(qq31,VV);
1246             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1247             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1248
1249             /* Update potential sum for this i atom from the interaction with this j atom. */
1250             velec            = _mm_andnot_ps(dummy_mask,velec);
1251             velecsum         = _mm_add_ps(velecsum,velec);
1252
1253             fscal            = felec;
1254
1255             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1256
1257             /* Calculate temporary vectorial force */
1258             tx               = _mm_mul_ps(fscal,dx31);
1259             ty               = _mm_mul_ps(fscal,dy31);
1260             tz               = _mm_mul_ps(fscal,dz31);
1261
1262             /* Update vectorial force */
1263             fix3             = _mm_add_ps(fix3,tx);
1264             fiy3             = _mm_add_ps(fiy3,ty);
1265             fiz3             = _mm_add_ps(fiz3,tz);
1266
1267             fjx1             = _mm_add_ps(fjx1,tx);
1268             fjy1             = _mm_add_ps(fjy1,ty);
1269             fjz1             = _mm_add_ps(fjz1,tz);
1270
1271             /**************************
1272              * CALCULATE INTERACTIONS *
1273              **************************/
1274
1275             r32              = _mm_mul_ps(rsq32,rinv32);
1276             r32              = _mm_andnot_ps(dummy_mask,r32);
1277
1278             /* Calculate table index by multiplying r with table scale and truncate to integer */
1279             rt               = _mm_mul_ps(r32,vftabscale);
1280             vfitab           = _mm_cvttps_epi32(rt);
1281             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1282             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1283
1284             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1285             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1286             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1287             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1288             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1289             _MM_TRANSPOSE4_PS(Y,F,G,H);
1290             Heps             = _mm_mul_ps(vfeps,H);
1291             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1292             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1293             velec            = _mm_mul_ps(qq32,VV);
1294             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1295             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1296
1297             /* Update potential sum for this i atom from the interaction with this j atom. */
1298             velec            = _mm_andnot_ps(dummy_mask,velec);
1299             velecsum         = _mm_add_ps(velecsum,velec);
1300
1301             fscal            = felec;
1302
1303             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1304
1305             /* Calculate temporary vectorial force */
1306             tx               = _mm_mul_ps(fscal,dx32);
1307             ty               = _mm_mul_ps(fscal,dy32);
1308             tz               = _mm_mul_ps(fscal,dz32);
1309
1310             /* Update vectorial force */
1311             fix3             = _mm_add_ps(fix3,tx);
1312             fiy3             = _mm_add_ps(fiy3,ty);
1313             fiz3             = _mm_add_ps(fiz3,tz);
1314
1315             fjx2             = _mm_add_ps(fjx2,tx);
1316             fjy2             = _mm_add_ps(fjy2,ty);
1317             fjz2             = _mm_add_ps(fjz2,tz);
1318
1319             /**************************
1320              * CALCULATE INTERACTIONS *
1321              **************************/
1322
1323             r33              = _mm_mul_ps(rsq33,rinv33);
1324             r33              = _mm_andnot_ps(dummy_mask,r33);
1325
1326             /* Calculate table index by multiplying r with table scale and truncate to integer */
1327             rt               = _mm_mul_ps(r33,vftabscale);
1328             vfitab           = _mm_cvttps_epi32(rt);
1329             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1330             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1331
1332             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1333             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1334             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1335             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1336             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1337             _MM_TRANSPOSE4_PS(Y,F,G,H);
1338             Heps             = _mm_mul_ps(vfeps,H);
1339             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1340             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1341             velec            = _mm_mul_ps(qq33,VV);
1342             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1343             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1344
1345             /* Update potential sum for this i atom from the interaction with this j atom. */
1346             velec            = _mm_andnot_ps(dummy_mask,velec);
1347             velecsum         = _mm_add_ps(velecsum,velec);
1348
1349             fscal            = felec;
1350
1351             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1352
1353             /* Calculate temporary vectorial force */
1354             tx               = _mm_mul_ps(fscal,dx33);
1355             ty               = _mm_mul_ps(fscal,dy33);
1356             tz               = _mm_mul_ps(fscal,dz33);
1357
1358             /* Update vectorial force */
1359             fix3             = _mm_add_ps(fix3,tx);
1360             fiy3             = _mm_add_ps(fiy3,ty);
1361             fiz3             = _mm_add_ps(fiz3,tz);
1362
1363             fjx3             = _mm_add_ps(fjx3,tx);
1364             fjy3             = _mm_add_ps(fjy3,ty);
1365             fjz3             = _mm_add_ps(fjz3,tz);
1366
1367             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1368             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1369             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1370             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1371
1372             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1373                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1374                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1375
1376             /* Inner loop uses 456 flops */
1377         }
1378
1379         /* End of innermost loop */
1380
1381         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1382                                               f+i_coord_offset,fshift+i_shift_offset);
1383
1384         ggid                        = gid[iidx];
1385         /* Update potential energies */
1386         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1387         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1388
1389         /* Increment number of inner iterations */
1390         inneriter                  += j_index_end - j_index_start;
1391
1392         /* Outer loop uses 26 flops */
1393     }
1394
1395     /* Increment number of outer iterations */
1396     outeriter        += nri;
1397
1398     /* Update outer/inner flops */
1399
1400     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456);
1401 }
1402 /*
1403  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse2_single
1404  * Electrostatics interaction: CubicSplineTable
1405  * VdW interaction:            CubicSplineTable
1406  * Geometry:                   Water4-Water4
1407  * Calculate force/pot:        Force
1408  */
1409 void
1410 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse2_single
1411                     (t_nblist                    * gmx_restrict       nlist,
1412                      rvec                        * gmx_restrict          xx,
1413                      rvec                        * gmx_restrict          ff,
1414                      struct t_forcerec           * gmx_restrict          fr,
1415                      t_mdatoms                   * gmx_restrict     mdatoms,
1416                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1417                      t_nrnb                      * gmx_restrict        nrnb)
1418 {
1419     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1420      * just 0 for non-waters.
1421      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1422      * jnr indices corresponding to data put in the four positions in the SIMD register.
1423      */
1424     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1425     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1426     int              jnrA,jnrB,jnrC,jnrD;
1427     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1428     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1429     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1430     real             rcutoff_scalar;
1431     real             *shiftvec,*fshift,*x,*f;
1432     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1433     real             scratch[4*DIM];
1434     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1435     int              vdwioffset0;
1436     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1437     int              vdwioffset1;
1438     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1439     int              vdwioffset2;
1440     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1441     int              vdwioffset3;
1442     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1443     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1444     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1445     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1446     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1447     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1448     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1449     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1450     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1451     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1452     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1453     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1454     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1455     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1456     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1457     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1458     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1459     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1460     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1461     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1462     real             *charge;
1463     int              nvdwtype;
1464     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1465     int              *vdwtype;
1466     real             *vdwparam;
1467     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1468     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1469     __m128i          vfitab;
1470     __m128i          ifour       = _mm_set1_epi32(4);
1471     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1472     real             *vftab;
1473     __m128           dummy_mask,cutoff_mask;
1474     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1475     __m128           one     = _mm_set1_ps(1.0);
1476     __m128           two     = _mm_set1_ps(2.0);
1477     x                = xx[0];
1478     f                = ff[0];
1479
1480     nri              = nlist->nri;
1481     iinr             = nlist->iinr;
1482     jindex           = nlist->jindex;
1483     jjnr             = nlist->jjnr;
1484     shiftidx         = nlist->shift;
1485     gid              = nlist->gid;
1486     shiftvec         = fr->shift_vec[0];
1487     fshift           = fr->fshift[0];
1488     facel            = _mm_set1_ps(fr->ic->epsfac);
1489     charge           = mdatoms->chargeA;
1490     nvdwtype         = fr->ntype;
1491     vdwparam         = fr->nbfp;
1492     vdwtype          = mdatoms->typeA;
1493
1494     vftab            = kernel_data->table_elec_vdw->data;
1495     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
1496
1497     /* Setup water-specific parameters */
1498     inr              = nlist->iinr[0];
1499     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1500     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1501     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1502     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1503
1504     jq1              = _mm_set1_ps(charge[inr+1]);
1505     jq2              = _mm_set1_ps(charge[inr+2]);
1506     jq3              = _mm_set1_ps(charge[inr+3]);
1507     vdwjidx0A        = 2*vdwtype[inr+0];
1508     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1509     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1510     qq11             = _mm_mul_ps(iq1,jq1);
1511     qq12             = _mm_mul_ps(iq1,jq2);
1512     qq13             = _mm_mul_ps(iq1,jq3);
1513     qq21             = _mm_mul_ps(iq2,jq1);
1514     qq22             = _mm_mul_ps(iq2,jq2);
1515     qq23             = _mm_mul_ps(iq2,jq3);
1516     qq31             = _mm_mul_ps(iq3,jq1);
1517     qq32             = _mm_mul_ps(iq3,jq2);
1518     qq33             = _mm_mul_ps(iq3,jq3);
1519
1520     /* Avoid stupid compiler warnings */
1521     jnrA = jnrB = jnrC = jnrD = 0;
1522     j_coord_offsetA = 0;
1523     j_coord_offsetB = 0;
1524     j_coord_offsetC = 0;
1525     j_coord_offsetD = 0;
1526
1527     outeriter        = 0;
1528     inneriter        = 0;
1529
1530     for(iidx=0;iidx<4*DIM;iidx++)
1531     {
1532         scratch[iidx] = 0.0;
1533     }
1534
1535     /* Start outer loop over neighborlists */
1536     for(iidx=0; iidx<nri; iidx++)
1537     {
1538         /* Load shift vector for this list */
1539         i_shift_offset   = DIM*shiftidx[iidx];
1540
1541         /* Load limits for loop over neighbors */
1542         j_index_start    = jindex[iidx];
1543         j_index_end      = jindex[iidx+1];
1544
1545         /* Get outer coordinate index */
1546         inr              = iinr[iidx];
1547         i_coord_offset   = DIM*inr;
1548
1549         /* Load i particle coords and add shift vector */
1550         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1551                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1552
1553         fix0             = _mm_setzero_ps();
1554         fiy0             = _mm_setzero_ps();
1555         fiz0             = _mm_setzero_ps();
1556         fix1             = _mm_setzero_ps();
1557         fiy1             = _mm_setzero_ps();
1558         fiz1             = _mm_setzero_ps();
1559         fix2             = _mm_setzero_ps();
1560         fiy2             = _mm_setzero_ps();
1561         fiz2             = _mm_setzero_ps();
1562         fix3             = _mm_setzero_ps();
1563         fiy3             = _mm_setzero_ps();
1564         fiz3             = _mm_setzero_ps();
1565
1566         /* Start inner kernel loop */
1567         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1568         {
1569
1570             /* Get j neighbor index, and coordinate index */
1571             jnrA             = jjnr[jidx];
1572             jnrB             = jjnr[jidx+1];
1573             jnrC             = jjnr[jidx+2];
1574             jnrD             = jjnr[jidx+3];
1575             j_coord_offsetA  = DIM*jnrA;
1576             j_coord_offsetB  = DIM*jnrB;
1577             j_coord_offsetC  = DIM*jnrC;
1578             j_coord_offsetD  = DIM*jnrD;
1579
1580             /* load j atom coordinates */
1581             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1582                                               x+j_coord_offsetC,x+j_coord_offsetD,
1583                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1584                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1585
1586             /* Calculate displacement vector */
1587             dx00             = _mm_sub_ps(ix0,jx0);
1588             dy00             = _mm_sub_ps(iy0,jy0);
1589             dz00             = _mm_sub_ps(iz0,jz0);
1590             dx11             = _mm_sub_ps(ix1,jx1);
1591             dy11             = _mm_sub_ps(iy1,jy1);
1592             dz11             = _mm_sub_ps(iz1,jz1);
1593             dx12             = _mm_sub_ps(ix1,jx2);
1594             dy12             = _mm_sub_ps(iy1,jy2);
1595             dz12             = _mm_sub_ps(iz1,jz2);
1596             dx13             = _mm_sub_ps(ix1,jx3);
1597             dy13             = _mm_sub_ps(iy1,jy3);
1598             dz13             = _mm_sub_ps(iz1,jz3);
1599             dx21             = _mm_sub_ps(ix2,jx1);
1600             dy21             = _mm_sub_ps(iy2,jy1);
1601             dz21             = _mm_sub_ps(iz2,jz1);
1602             dx22             = _mm_sub_ps(ix2,jx2);
1603             dy22             = _mm_sub_ps(iy2,jy2);
1604             dz22             = _mm_sub_ps(iz2,jz2);
1605             dx23             = _mm_sub_ps(ix2,jx3);
1606             dy23             = _mm_sub_ps(iy2,jy3);
1607             dz23             = _mm_sub_ps(iz2,jz3);
1608             dx31             = _mm_sub_ps(ix3,jx1);
1609             dy31             = _mm_sub_ps(iy3,jy1);
1610             dz31             = _mm_sub_ps(iz3,jz1);
1611             dx32             = _mm_sub_ps(ix3,jx2);
1612             dy32             = _mm_sub_ps(iy3,jy2);
1613             dz32             = _mm_sub_ps(iz3,jz2);
1614             dx33             = _mm_sub_ps(ix3,jx3);
1615             dy33             = _mm_sub_ps(iy3,jy3);
1616             dz33             = _mm_sub_ps(iz3,jz3);
1617
1618             /* Calculate squared distance and things based on it */
1619             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1620             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1621             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1622             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1623             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1624             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1625             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1626             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1627             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1628             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1629
1630             rinv00           = sse2_invsqrt_f(rsq00);
1631             rinv11           = sse2_invsqrt_f(rsq11);
1632             rinv12           = sse2_invsqrt_f(rsq12);
1633             rinv13           = sse2_invsqrt_f(rsq13);
1634             rinv21           = sse2_invsqrt_f(rsq21);
1635             rinv22           = sse2_invsqrt_f(rsq22);
1636             rinv23           = sse2_invsqrt_f(rsq23);
1637             rinv31           = sse2_invsqrt_f(rsq31);
1638             rinv32           = sse2_invsqrt_f(rsq32);
1639             rinv33           = sse2_invsqrt_f(rsq33);
1640
1641             fjx0             = _mm_setzero_ps();
1642             fjy0             = _mm_setzero_ps();
1643             fjz0             = _mm_setzero_ps();
1644             fjx1             = _mm_setzero_ps();
1645             fjy1             = _mm_setzero_ps();
1646             fjz1             = _mm_setzero_ps();
1647             fjx2             = _mm_setzero_ps();
1648             fjy2             = _mm_setzero_ps();
1649             fjz2             = _mm_setzero_ps();
1650             fjx3             = _mm_setzero_ps();
1651             fjy3             = _mm_setzero_ps();
1652             fjz3             = _mm_setzero_ps();
1653
1654             /**************************
1655              * CALCULATE INTERACTIONS *
1656              **************************/
1657
1658             r00              = _mm_mul_ps(rsq00,rinv00);
1659
1660             /* Calculate table index by multiplying r with table scale and truncate to integer */
1661             rt               = _mm_mul_ps(r00,vftabscale);
1662             vfitab           = _mm_cvttps_epi32(rt);
1663             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1664             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1665
1666             /* CUBIC SPLINE TABLE DISPERSION */
1667             vfitab           = _mm_add_epi32(vfitab,ifour);
1668             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1669             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1670             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1671             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1672             _MM_TRANSPOSE4_PS(Y,F,G,H);
1673             Heps             = _mm_mul_ps(vfeps,H);
1674             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1675             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1676             fvdw6            = _mm_mul_ps(c6_00,FF);
1677
1678             /* CUBIC SPLINE TABLE REPULSION */
1679             vfitab           = _mm_add_epi32(vfitab,ifour);
1680             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1681             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1682             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1683             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1684             _MM_TRANSPOSE4_PS(Y,F,G,H);
1685             Heps             = _mm_mul_ps(vfeps,H);
1686             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1687             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1688             fvdw12           = _mm_mul_ps(c12_00,FF);
1689             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1690
1691             fscal            = fvdw;
1692
1693             /* Calculate temporary vectorial force */
1694             tx               = _mm_mul_ps(fscal,dx00);
1695             ty               = _mm_mul_ps(fscal,dy00);
1696             tz               = _mm_mul_ps(fscal,dz00);
1697
1698             /* Update vectorial force */
1699             fix0             = _mm_add_ps(fix0,tx);
1700             fiy0             = _mm_add_ps(fiy0,ty);
1701             fiz0             = _mm_add_ps(fiz0,tz);
1702
1703             fjx0             = _mm_add_ps(fjx0,tx);
1704             fjy0             = _mm_add_ps(fjy0,ty);
1705             fjz0             = _mm_add_ps(fjz0,tz);
1706
1707             /**************************
1708              * CALCULATE INTERACTIONS *
1709              **************************/
1710
1711             r11              = _mm_mul_ps(rsq11,rinv11);
1712
1713             /* Calculate table index by multiplying r with table scale and truncate to integer */
1714             rt               = _mm_mul_ps(r11,vftabscale);
1715             vfitab           = _mm_cvttps_epi32(rt);
1716             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1717             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1718
1719             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1720             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1721             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1722             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1723             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1724             _MM_TRANSPOSE4_PS(Y,F,G,H);
1725             Heps             = _mm_mul_ps(vfeps,H);
1726             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1727             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1728             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1729
1730             fscal            = felec;
1731
1732             /* Calculate temporary vectorial force */
1733             tx               = _mm_mul_ps(fscal,dx11);
1734             ty               = _mm_mul_ps(fscal,dy11);
1735             tz               = _mm_mul_ps(fscal,dz11);
1736
1737             /* Update vectorial force */
1738             fix1             = _mm_add_ps(fix1,tx);
1739             fiy1             = _mm_add_ps(fiy1,ty);
1740             fiz1             = _mm_add_ps(fiz1,tz);
1741
1742             fjx1             = _mm_add_ps(fjx1,tx);
1743             fjy1             = _mm_add_ps(fjy1,ty);
1744             fjz1             = _mm_add_ps(fjz1,tz);
1745
1746             /**************************
1747              * CALCULATE INTERACTIONS *
1748              **************************/
1749
1750             r12              = _mm_mul_ps(rsq12,rinv12);
1751
1752             /* Calculate table index by multiplying r with table scale and truncate to integer */
1753             rt               = _mm_mul_ps(r12,vftabscale);
1754             vfitab           = _mm_cvttps_epi32(rt);
1755             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1756             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1757
1758             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1759             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1760             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1761             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1762             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1763             _MM_TRANSPOSE4_PS(Y,F,G,H);
1764             Heps             = _mm_mul_ps(vfeps,H);
1765             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1766             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1767             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1768
1769             fscal            = felec;
1770
1771             /* Calculate temporary vectorial force */
1772             tx               = _mm_mul_ps(fscal,dx12);
1773             ty               = _mm_mul_ps(fscal,dy12);
1774             tz               = _mm_mul_ps(fscal,dz12);
1775
1776             /* Update vectorial force */
1777             fix1             = _mm_add_ps(fix1,tx);
1778             fiy1             = _mm_add_ps(fiy1,ty);
1779             fiz1             = _mm_add_ps(fiz1,tz);
1780
1781             fjx2             = _mm_add_ps(fjx2,tx);
1782             fjy2             = _mm_add_ps(fjy2,ty);
1783             fjz2             = _mm_add_ps(fjz2,tz);
1784
1785             /**************************
1786              * CALCULATE INTERACTIONS *
1787              **************************/
1788
1789             r13              = _mm_mul_ps(rsq13,rinv13);
1790
1791             /* Calculate table index by multiplying r with table scale and truncate to integer */
1792             rt               = _mm_mul_ps(r13,vftabscale);
1793             vfitab           = _mm_cvttps_epi32(rt);
1794             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1795             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1796
1797             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1798             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1799             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1800             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1801             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1802             _MM_TRANSPOSE4_PS(Y,F,G,H);
1803             Heps             = _mm_mul_ps(vfeps,H);
1804             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1805             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1806             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1807
1808             fscal            = felec;
1809
1810             /* Calculate temporary vectorial force */
1811             tx               = _mm_mul_ps(fscal,dx13);
1812             ty               = _mm_mul_ps(fscal,dy13);
1813             tz               = _mm_mul_ps(fscal,dz13);
1814
1815             /* Update vectorial force */
1816             fix1             = _mm_add_ps(fix1,tx);
1817             fiy1             = _mm_add_ps(fiy1,ty);
1818             fiz1             = _mm_add_ps(fiz1,tz);
1819
1820             fjx3             = _mm_add_ps(fjx3,tx);
1821             fjy3             = _mm_add_ps(fjy3,ty);
1822             fjz3             = _mm_add_ps(fjz3,tz);
1823
1824             /**************************
1825              * CALCULATE INTERACTIONS *
1826              **************************/
1827
1828             r21              = _mm_mul_ps(rsq21,rinv21);
1829
1830             /* Calculate table index by multiplying r with table scale and truncate to integer */
1831             rt               = _mm_mul_ps(r21,vftabscale);
1832             vfitab           = _mm_cvttps_epi32(rt);
1833             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1834             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1835
1836             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1837             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1838             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1839             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1840             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1841             _MM_TRANSPOSE4_PS(Y,F,G,H);
1842             Heps             = _mm_mul_ps(vfeps,H);
1843             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1844             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1845             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1846
1847             fscal            = felec;
1848
1849             /* Calculate temporary vectorial force */
1850             tx               = _mm_mul_ps(fscal,dx21);
1851             ty               = _mm_mul_ps(fscal,dy21);
1852             tz               = _mm_mul_ps(fscal,dz21);
1853
1854             /* Update vectorial force */
1855             fix2             = _mm_add_ps(fix2,tx);
1856             fiy2             = _mm_add_ps(fiy2,ty);
1857             fiz2             = _mm_add_ps(fiz2,tz);
1858
1859             fjx1             = _mm_add_ps(fjx1,tx);
1860             fjy1             = _mm_add_ps(fjy1,ty);
1861             fjz1             = _mm_add_ps(fjz1,tz);
1862
1863             /**************************
1864              * CALCULATE INTERACTIONS *
1865              **************************/
1866
1867             r22              = _mm_mul_ps(rsq22,rinv22);
1868
1869             /* Calculate table index by multiplying r with table scale and truncate to integer */
1870             rt               = _mm_mul_ps(r22,vftabscale);
1871             vfitab           = _mm_cvttps_epi32(rt);
1872             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1873             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1874
1875             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1876             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1877             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1878             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1879             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1880             _MM_TRANSPOSE4_PS(Y,F,G,H);
1881             Heps             = _mm_mul_ps(vfeps,H);
1882             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1883             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1884             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1885
1886             fscal            = felec;
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm_mul_ps(fscal,dx22);
1890             ty               = _mm_mul_ps(fscal,dy22);
1891             tz               = _mm_mul_ps(fscal,dz22);
1892
1893             /* Update vectorial force */
1894             fix2             = _mm_add_ps(fix2,tx);
1895             fiy2             = _mm_add_ps(fiy2,ty);
1896             fiz2             = _mm_add_ps(fiz2,tz);
1897
1898             fjx2             = _mm_add_ps(fjx2,tx);
1899             fjy2             = _mm_add_ps(fjy2,ty);
1900             fjz2             = _mm_add_ps(fjz2,tz);
1901
1902             /**************************
1903              * CALCULATE INTERACTIONS *
1904              **************************/
1905
1906             r23              = _mm_mul_ps(rsq23,rinv23);
1907
1908             /* Calculate table index by multiplying r with table scale and truncate to integer */
1909             rt               = _mm_mul_ps(r23,vftabscale);
1910             vfitab           = _mm_cvttps_epi32(rt);
1911             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1912             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1913
1914             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1915             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1916             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1917             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1918             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1919             _MM_TRANSPOSE4_PS(Y,F,G,H);
1920             Heps             = _mm_mul_ps(vfeps,H);
1921             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1922             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1923             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1924
1925             fscal            = felec;
1926
1927             /* Calculate temporary vectorial force */
1928             tx               = _mm_mul_ps(fscal,dx23);
1929             ty               = _mm_mul_ps(fscal,dy23);
1930             tz               = _mm_mul_ps(fscal,dz23);
1931
1932             /* Update vectorial force */
1933             fix2             = _mm_add_ps(fix2,tx);
1934             fiy2             = _mm_add_ps(fiy2,ty);
1935             fiz2             = _mm_add_ps(fiz2,tz);
1936
1937             fjx3             = _mm_add_ps(fjx3,tx);
1938             fjy3             = _mm_add_ps(fjy3,ty);
1939             fjz3             = _mm_add_ps(fjz3,tz);
1940
1941             /**************************
1942              * CALCULATE INTERACTIONS *
1943              **************************/
1944
1945             r31              = _mm_mul_ps(rsq31,rinv31);
1946
1947             /* Calculate table index by multiplying r with table scale and truncate to integer */
1948             rt               = _mm_mul_ps(r31,vftabscale);
1949             vfitab           = _mm_cvttps_epi32(rt);
1950             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
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_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1955             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1956             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1957             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1958             _MM_TRANSPOSE4_PS(Y,F,G,H);
1959             Heps             = _mm_mul_ps(vfeps,H);
1960             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1961             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1962             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1963
1964             fscal            = felec;
1965
1966             /* Calculate temporary vectorial force */
1967             tx               = _mm_mul_ps(fscal,dx31);
1968             ty               = _mm_mul_ps(fscal,dy31);
1969             tz               = _mm_mul_ps(fscal,dz31);
1970
1971             /* Update vectorial force */
1972             fix3             = _mm_add_ps(fix3,tx);
1973             fiy3             = _mm_add_ps(fiy3,ty);
1974             fiz3             = _mm_add_ps(fiz3,tz);
1975
1976             fjx1             = _mm_add_ps(fjx1,tx);
1977             fjy1             = _mm_add_ps(fjy1,ty);
1978             fjz1             = _mm_add_ps(fjz1,tz);
1979
1980             /**************************
1981              * CALCULATE INTERACTIONS *
1982              **************************/
1983
1984             r32              = _mm_mul_ps(rsq32,rinv32);
1985
1986             /* Calculate table index by multiplying r with table scale and truncate to integer */
1987             rt               = _mm_mul_ps(r32,vftabscale);
1988             vfitab           = _mm_cvttps_epi32(rt);
1989             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1990             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1991
1992             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1993             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1994             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1995             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1996             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1997             _MM_TRANSPOSE4_PS(Y,F,G,H);
1998             Heps             = _mm_mul_ps(vfeps,H);
1999             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2000             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2001             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2002
2003             fscal            = felec;
2004
2005             /* Calculate temporary vectorial force */
2006             tx               = _mm_mul_ps(fscal,dx32);
2007             ty               = _mm_mul_ps(fscal,dy32);
2008             tz               = _mm_mul_ps(fscal,dz32);
2009
2010             /* Update vectorial force */
2011             fix3             = _mm_add_ps(fix3,tx);
2012             fiy3             = _mm_add_ps(fiy3,ty);
2013             fiz3             = _mm_add_ps(fiz3,tz);
2014
2015             fjx2             = _mm_add_ps(fjx2,tx);
2016             fjy2             = _mm_add_ps(fjy2,ty);
2017             fjz2             = _mm_add_ps(fjz2,tz);
2018
2019             /**************************
2020              * CALCULATE INTERACTIONS *
2021              **************************/
2022
2023             r33              = _mm_mul_ps(rsq33,rinv33);
2024
2025             /* Calculate table index by multiplying r with table scale and truncate to integer */
2026             rt               = _mm_mul_ps(r33,vftabscale);
2027             vfitab           = _mm_cvttps_epi32(rt);
2028             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2029             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2030
2031             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2032             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2033             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2034             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2035             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2036             _MM_TRANSPOSE4_PS(Y,F,G,H);
2037             Heps             = _mm_mul_ps(vfeps,H);
2038             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2039             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2040             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2041
2042             fscal            = felec;
2043
2044             /* Calculate temporary vectorial force */
2045             tx               = _mm_mul_ps(fscal,dx33);
2046             ty               = _mm_mul_ps(fscal,dy33);
2047             tz               = _mm_mul_ps(fscal,dz33);
2048
2049             /* Update vectorial force */
2050             fix3             = _mm_add_ps(fix3,tx);
2051             fiy3             = _mm_add_ps(fiy3,ty);
2052             fiz3             = _mm_add_ps(fiz3,tz);
2053
2054             fjx3             = _mm_add_ps(fjx3,tx);
2055             fjy3             = _mm_add_ps(fjy3,ty);
2056             fjz3             = _mm_add_ps(fjz3,tz);
2057
2058             fjptrA             = f+j_coord_offsetA;
2059             fjptrB             = f+j_coord_offsetB;
2060             fjptrC             = f+j_coord_offsetC;
2061             fjptrD             = f+j_coord_offsetD;
2062
2063             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2064                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2065                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2066
2067             /* Inner loop uses 402 flops */
2068         }
2069
2070         if(jidx<j_index_end)
2071         {
2072
2073             /* Get j neighbor index, and coordinate index */
2074             jnrlistA         = jjnr[jidx];
2075             jnrlistB         = jjnr[jidx+1];
2076             jnrlistC         = jjnr[jidx+2];
2077             jnrlistD         = jjnr[jidx+3];
2078             /* Sign of each element will be negative for non-real atoms.
2079              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2080              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2081              */
2082             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2083             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2084             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2085             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2086             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2087             j_coord_offsetA  = DIM*jnrA;
2088             j_coord_offsetB  = DIM*jnrB;
2089             j_coord_offsetC  = DIM*jnrC;
2090             j_coord_offsetD  = DIM*jnrD;
2091
2092             /* load j atom coordinates */
2093             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2094                                               x+j_coord_offsetC,x+j_coord_offsetD,
2095                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2096                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2097
2098             /* Calculate displacement vector */
2099             dx00             = _mm_sub_ps(ix0,jx0);
2100             dy00             = _mm_sub_ps(iy0,jy0);
2101             dz00             = _mm_sub_ps(iz0,jz0);
2102             dx11             = _mm_sub_ps(ix1,jx1);
2103             dy11             = _mm_sub_ps(iy1,jy1);
2104             dz11             = _mm_sub_ps(iz1,jz1);
2105             dx12             = _mm_sub_ps(ix1,jx2);
2106             dy12             = _mm_sub_ps(iy1,jy2);
2107             dz12             = _mm_sub_ps(iz1,jz2);
2108             dx13             = _mm_sub_ps(ix1,jx3);
2109             dy13             = _mm_sub_ps(iy1,jy3);
2110             dz13             = _mm_sub_ps(iz1,jz3);
2111             dx21             = _mm_sub_ps(ix2,jx1);
2112             dy21             = _mm_sub_ps(iy2,jy1);
2113             dz21             = _mm_sub_ps(iz2,jz1);
2114             dx22             = _mm_sub_ps(ix2,jx2);
2115             dy22             = _mm_sub_ps(iy2,jy2);
2116             dz22             = _mm_sub_ps(iz2,jz2);
2117             dx23             = _mm_sub_ps(ix2,jx3);
2118             dy23             = _mm_sub_ps(iy2,jy3);
2119             dz23             = _mm_sub_ps(iz2,jz3);
2120             dx31             = _mm_sub_ps(ix3,jx1);
2121             dy31             = _mm_sub_ps(iy3,jy1);
2122             dz31             = _mm_sub_ps(iz3,jz1);
2123             dx32             = _mm_sub_ps(ix3,jx2);
2124             dy32             = _mm_sub_ps(iy3,jy2);
2125             dz32             = _mm_sub_ps(iz3,jz2);
2126             dx33             = _mm_sub_ps(ix3,jx3);
2127             dy33             = _mm_sub_ps(iy3,jy3);
2128             dz33             = _mm_sub_ps(iz3,jz3);
2129
2130             /* Calculate squared distance and things based on it */
2131             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2132             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2133             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2134             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2135             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2136             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2137             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2138             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2139             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2140             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2141
2142             rinv00           = sse2_invsqrt_f(rsq00);
2143             rinv11           = sse2_invsqrt_f(rsq11);
2144             rinv12           = sse2_invsqrt_f(rsq12);
2145             rinv13           = sse2_invsqrt_f(rsq13);
2146             rinv21           = sse2_invsqrt_f(rsq21);
2147             rinv22           = sse2_invsqrt_f(rsq22);
2148             rinv23           = sse2_invsqrt_f(rsq23);
2149             rinv31           = sse2_invsqrt_f(rsq31);
2150             rinv32           = sse2_invsqrt_f(rsq32);
2151             rinv33           = sse2_invsqrt_f(rsq33);
2152
2153             fjx0             = _mm_setzero_ps();
2154             fjy0             = _mm_setzero_ps();
2155             fjz0             = _mm_setzero_ps();
2156             fjx1             = _mm_setzero_ps();
2157             fjy1             = _mm_setzero_ps();
2158             fjz1             = _mm_setzero_ps();
2159             fjx2             = _mm_setzero_ps();
2160             fjy2             = _mm_setzero_ps();
2161             fjz2             = _mm_setzero_ps();
2162             fjx3             = _mm_setzero_ps();
2163             fjy3             = _mm_setzero_ps();
2164             fjz3             = _mm_setzero_ps();
2165
2166             /**************************
2167              * CALCULATE INTERACTIONS *
2168              **************************/
2169
2170             r00              = _mm_mul_ps(rsq00,rinv00);
2171             r00              = _mm_andnot_ps(dummy_mask,r00);
2172
2173             /* Calculate table index by multiplying r with table scale and truncate to integer */
2174             rt               = _mm_mul_ps(r00,vftabscale);
2175             vfitab           = _mm_cvttps_epi32(rt);
2176             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2177             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2178
2179             /* CUBIC SPLINE TABLE DISPERSION */
2180             vfitab           = _mm_add_epi32(vfitab,ifour);
2181             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2182             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2183             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2184             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2185             _MM_TRANSPOSE4_PS(Y,F,G,H);
2186             Heps             = _mm_mul_ps(vfeps,H);
2187             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2188             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2189             fvdw6            = _mm_mul_ps(c6_00,FF);
2190
2191             /* CUBIC SPLINE TABLE REPULSION */
2192             vfitab           = _mm_add_epi32(vfitab,ifour);
2193             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2194             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2195             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2196             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2197             _MM_TRANSPOSE4_PS(Y,F,G,H);
2198             Heps             = _mm_mul_ps(vfeps,H);
2199             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2200             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2201             fvdw12           = _mm_mul_ps(c12_00,FF);
2202             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2203
2204             fscal            = fvdw;
2205
2206             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2207
2208             /* Calculate temporary vectorial force */
2209             tx               = _mm_mul_ps(fscal,dx00);
2210             ty               = _mm_mul_ps(fscal,dy00);
2211             tz               = _mm_mul_ps(fscal,dz00);
2212
2213             /* Update vectorial force */
2214             fix0             = _mm_add_ps(fix0,tx);
2215             fiy0             = _mm_add_ps(fiy0,ty);
2216             fiz0             = _mm_add_ps(fiz0,tz);
2217
2218             fjx0             = _mm_add_ps(fjx0,tx);
2219             fjy0             = _mm_add_ps(fjy0,ty);
2220             fjz0             = _mm_add_ps(fjz0,tz);
2221
2222             /**************************
2223              * CALCULATE INTERACTIONS *
2224              **************************/
2225
2226             r11              = _mm_mul_ps(rsq11,rinv11);
2227             r11              = _mm_andnot_ps(dummy_mask,r11);
2228
2229             /* Calculate table index by multiplying r with table scale and truncate to integer */
2230             rt               = _mm_mul_ps(r11,vftabscale);
2231             vfitab           = _mm_cvttps_epi32(rt);
2232             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2233             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2234
2235             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2236             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2237             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2238             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2239             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2240             _MM_TRANSPOSE4_PS(Y,F,G,H);
2241             Heps             = _mm_mul_ps(vfeps,H);
2242             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2243             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2244             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2245
2246             fscal            = felec;
2247
2248             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2249
2250             /* Calculate temporary vectorial force */
2251             tx               = _mm_mul_ps(fscal,dx11);
2252             ty               = _mm_mul_ps(fscal,dy11);
2253             tz               = _mm_mul_ps(fscal,dz11);
2254
2255             /* Update vectorial force */
2256             fix1             = _mm_add_ps(fix1,tx);
2257             fiy1             = _mm_add_ps(fiy1,ty);
2258             fiz1             = _mm_add_ps(fiz1,tz);
2259
2260             fjx1             = _mm_add_ps(fjx1,tx);
2261             fjy1             = _mm_add_ps(fjy1,ty);
2262             fjz1             = _mm_add_ps(fjz1,tz);
2263
2264             /**************************
2265              * CALCULATE INTERACTIONS *
2266              **************************/
2267
2268             r12              = _mm_mul_ps(rsq12,rinv12);
2269             r12              = _mm_andnot_ps(dummy_mask,r12);
2270
2271             /* Calculate table index by multiplying r with table scale and truncate to integer */
2272             rt               = _mm_mul_ps(r12,vftabscale);
2273             vfitab           = _mm_cvttps_epi32(rt);
2274             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2275             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2276
2277             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2278             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2279             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2280             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2281             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2282             _MM_TRANSPOSE4_PS(Y,F,G,H);
2283             Heps             = _mm_mul_ps(vfeps,H);
2284             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2285             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2286             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2287
2288             fscal            = felec;
2289
2290             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2291
2292             /* Calculate temporary vectorial force */
2293             tx               = _mm_mul_ps(fscal,dx12);
2294             ty               = _mm_mul_ps(fscal,dy12);
2295             tz               = _mm_mul_ps(fscal,dz12);
2296
2297             /* Update vectorial force */
2298             fix1             = _mm_add_ps(fix1,tx);
2299             fiy1             = _mm_add_ps(fiy1,ty);
2300             fiz1             = _mm_add_ps(fiz1,tz);
2301
2302             fjx2             = _mm_add_ps(fjx2,tx);
2303             fjy2             = _mm_add_ps(fjy2,ty);
2304             fjz2             = _mm_add_ps(fjz2,tz);
2305
2306             /**************************
2307              * CALCULATE INTERACTIONS *
2308              **************************/
2309
2310             r13              = _mm_mul_ps(rsq13,rinv13);
2311             r13              = _mm_andnot_ps(dummy_mask,r13);
2312
2313             /* Calculate table index by multiplying r with table scale and truncate to integer */
2314             rt               = _mm_mul_ps(r13,vftabscale);
2315             vfitab           = _mm_cvttps_epi32(rt);
2316             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2317             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2318
2319             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2320             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2321             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2322             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2323             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2324             _MM_TRANSPOSE4_PS(Y,F,G,H);
2325             Heps             = _mm_mul_ps(vfeps,H);
2326             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2327             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2328             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2329
2330             fscal            = felec;
2331
2332             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2333
2334             /* Calculate temporary vectorial force */
2335             tx               = _mm_mul_ps(fscal,dx13);
2336             ty               = _mm_mul_ps(fscal,dy13);
2337             tz               = _mm_mul_ps(fscal,dz13);
2338
2339             /* Update vectorial force */
2340             fix1             = _mm_add_ps(fix1,tx);
2341             fiy1             = _mm_add_ps(fiy1,ty);
2342             fiz1             = _mm_add_ps(fiz1,tz);
2343
2344             fjx3             = _mm_add_ps(fjx3,tx);
2345             fjy3             = _mm_add_ps(fjy3,ty);
2346             fjz3             = _mm_add_ps(fjz3,tz);
2347
2348             /**************************
2349              * CALCULATE INTERACTIONS *
2350              **************************/
2351
2352             r21              = _mm_mul_ps(rsq21,rinv21);
2353             r21              = _mm_andnot_ps(dummy_mask,r21);
2354
2355             /* Calculate table index by multiplying r with table scale and truncate to integer */
2356             rt               = _mm_mul_ps(r21,vftabscale);
2357             vfitab           = _mm_cvttps_epi32(rt);
2358             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2359             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2360
2361             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2362             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2363             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2364             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2365             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2366             _MM_TRANSPOSE4_PS(Y,F,G,H);
2367             Heps             = _mm_mul_ps(vfeps,H);
2368             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2369             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2370             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2371
2372             fscal            = felec;
2373
2374             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2375
2376             /* Calculate temporary vectorial force */
2377             tx               = _mm_mul_ps(fscal,dx21);
2378             ty               = _mm_mul_ps(fscal,dy21);
2379             tz               = _mm_mul_ps(fscal,dz21);
2380
2381             /* Update vectorial force */
2382             fix2             = _mm_add_ps(fix2,tx);
2383             fiy2             = _mm_add_ps(fiy2,ty);
2384             fiz2             = _mm_add_ps(fiz2,tz);
2385
2386             fjx1             = _mm_add_ps(fjx1,tx);
2387             fjy1             = _mm_add_ps(fjy1,ty);
2388             fjz1             = _mm_add_ps(fjz1,tz);
2389
2390             /**************************
2391              * CALCULATE INTERACTIONS *
2392              **************************/
2393
2394             r22              = _mm_mul_ps(rsq22,rinv22);
2395             r22              = _mm_andnot_ps(dummy_mask,r22);
2396
2397             /* Calculate table index by multiplying r with table scale and truncate to integer */
2398             rt               = _mm_mul_ps(r22,vftabscale);
2399             vfitab           = _mm_cvttps_epi32(rt);
2400             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2401             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2402
2403             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2404             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2405             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2406             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2407             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2408             _MM_TRANSPOSE4_PS(Y,F,G,H);
2409             Heps             = _mm_mul_ps(vfeps,H);
2410             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2411             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2412             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2413
2414             fscal            = felec;
2415
2416             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2417
2418             /* Calculate temporary vectorial force */
2419             tx               = _mm_mul_ps(fscal,dx22);
2420             ty               = _mm_mul_ps(fscal,dy22);
2421             tz               = _mm_mul_ps(fscal,dz22);
2422
2423             /* Update vectorial force */
2424             fix2             = _mm_add_ps(fix2,tx);
2425             fiy2             = _mm_add_ps(fiy2,ty);
2426             fiz2             = _mm_add_ps(fiz2,tz);
2427
2428             fjx2             = _mm_add_ps(fjx2,tx);
2429             fjy2             = _mm_add_ps(fjy2,ty);
2430             fjz2             = _mm_add_ps(fjz2,tz);
2431
2432             /**************************
2433              * CALCULATE INTERACTIONS *
2434              **************************/
2435
2436             r23              = _mm_mul_ps(rsq23,rinv23);
2437             r23              = _mm_andnot_ps(dummy_mask,r23);
2438
2439             /* Calculate table index by multiplying r with table scale and truncate to integer */
2440             rt               = _mm_mul_ps(r23,vftabscale);
2441             vfitab           = _mm_cvttps_epi32(rt);
2442             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2443             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2444
2445             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2446             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2447             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2448             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2449             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2450             _MM_TRANSPOSE4_PS(Y,F,G,H);
2451             Heps             = _mm_mul_ps(vfeps,H);
2452             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2453             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2454             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2455
2456             fscal            = felec;
2457
2458             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2459
2460             /* Calculate temporary vectorial force */
2461             tx               = _mm_mul_ps(fscal,dx23);
2462             ty               = _mm_mul_ps(fscal,dy23);
2463             tz               = _mm_mul_ps(fscal,dz23);
2464
2465             /* Update vectorial force */
2466             fix2             = _mm_add_ps(fix2,tx);
2467             fiy2             = _mm_add_ps(fiy2,ty);
2468             fiz2             = _mm_add_ps(fiz2,tz);
2469
2470             fjx3             = _mm_add_ps(fjx3,tx);
2471             fjy3             = _mm_add_ps(fjy3,ty);
2472             fjz3             = _mm_add_ps(fjz3,tz);
2473
2474             /**************************
2475              * CALCULATE INTERACTIONS *
2476              **************************/
2477
2478             r31              = _mm_mul_ps(rsq31,rinv31);
2479             r31              = _mm_andnot_ps(dummy_mask,r31);
2480
2481             /* Calculate table index by multiplying r with table scale and truncate to integer */
2482             rt               = _mm_mul_ps(r31,vftabscale);
2483             vfitab           = _mm_cvttps_epi32(rt);
2484             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2485             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2486
2487             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2488             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2489             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2490             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2491             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2492             _MM_TRANSPOSE4_PS(Y,F,G,H);
2493             Heps             = _mm_mul_ps(vfeps,H);
2494             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2495             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2496             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2497
2498             fscal            = felec;
2499
2500             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2501
2502             /* Calculate temporary vectorial force */
2503             tx               = _mm_mul_ps(fscal,dx31);
2504             ty               = _mm_mul_ps(fscal,dy31);
2505             tz               = _mm_mul_ps(fscal,dz31);
2506
2507             /* Update vectorial force */
2508             fix3             = _mm_add_ps(fix3,tx);
2509             fiy3             = _mm_add_ps(fiy3,ty);
2510             fiz3             = _mm_add_ps(fiz3,tz);
2511
2512             fjx1             = _mm_add_ps(fjx1,tx);
2513             fjy1             = _mm_add_ps(fjy1,ty);
2514             fjz1             = _mm_add_ps(fjz1,tz);
2515
2516             /**************************
2517              * CALCULATE INTERACTIONS *
2518              **************************/
2519
2520             r32              = _mm_mul_ps(rsq32,rinv32);
2521             r32              = _mm_andnot_ps(dummy_mask,r32);
2522
2523             /* Calculate table index by multiplying r with table scale and truncate to integer */
2524             rt               = _mm_mul_ps(r32,vftabscale);
2525             vfitab           = _mm_cvttps_epi32(rt);
2526             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2527             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2528
2529             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2530             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2531             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2532             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2533             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2534             _MM_TRANSPOSE4_PS(Y,F,G,H);
2535             Heps             = _mm_mul_ps(vfeps,H);
2536             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2537             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2538             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2539
2540             fscal            = felec;
2541
2542             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2543
2544             /* Calculate temporary vectorial force */
2545             tx               = _mm_mul_ps(fscal,dx32);
2546             ty               = _mm_mul_ps(fscal,dy32);
2547             tz               = _mm_mul_ps(fscal,dz32);
2548
2549             /* Update vectorial force */
2550             fix3             = _mm_add_ps(fix3,tx);
2551             fiy3             = _mm_add_ps(fiy3,ty);
2552             fiz3             = _mm_add_ps(fiz3,tz);
2553
2554             fjx2             = _mm_add_ps(fjx2,tx);
2555             fjy2             = _mm_add_ps(fjy2,ty);
2556             fjz2             = _mm_add_ps(fjz2,tz);
2557
2558             /**************************
2559              * CALCULATE INTERACTIONS *
2560              **************************/
2561
2562             r33              = _mm_mul_ps(rsq33,rinv33);
2563             r33              = _mm_andnot_ps(dummy_mask,r33);
2564
2565             /* Calculate table index by multiplying r with table scale and truncate to integer */
2566             rt               = _mm_mul_ps(r33,vftabscale);
2567             vfitab           = _mm_cvttps_epi32(rt);
2568             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2569             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2570
2571             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2572             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2573             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2574             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2575             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2576             _MM_TRANSPOSE4_PS(Y,F,G,H);
2577             Heps             = _mm_mul_ps(vfeps,H);
2578             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2579             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2580             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2581
2582             fscal            = felec;
2583
2584             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2585
2586             /* Calculate temporary vectorial force */
2587             tx               = _mm_mul_ps(fscal,dx33);
2588             ty               = _mm_mul_ps(fscal,dy33);
2589             tz               = _mm_mul_ps(fscal,dz33);
2590
2591             /* Update vectorial force */
2592             fix3             = _mm_add_ps(fix3,tx);
2593             fiy3             = _mm_add_ps(fiy3,ty);
2594             fiz3             = _mm_add_ps(fiz3,tz);
2595
2596             fjx3             = _mm_add_ps(fjx3,tx);
2597             fjy3             = _mm_add_ps(fjy3,ty);
2598             fjz3             = _mm_add_ps(fjz3,tz);
2599
2600             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2601             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2602             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2603             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2604
2605             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2606                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2607                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2608
2609             /* Inner loop uses 412 flops */
2610         }
2611
2612         /* End of innermost loop */
2613
2614         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2615                                               f+i_coord_offset,fshift+i_shift_offset);
2616
2617         /* Increment number of inner iterations */
2618         inneriter                  += j_index_end - j_index_start;
2619
2620         /* Outer loop uses 24 flops */
2621     }
2622
2623     /* Increment number of outer iterations */
2624     outeriter        += nri;
2625
2626     /* Update outer/inner flops */
2627
2628     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412);
2629 }