src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_single
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128i          vfitab;
 120     __m128i          ifour       = _mm_set1_epi32(4);
 121     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 122     real             *vftab;
 123     __m128           dummy_mask,cutoff_mask;
 124     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 125     __m128           one     = _mm_set1_ps(1.0);
 126     __m128           two     = _mm_set1_ps(2.0);
 127     x                = xx[0];
 128     f                = ff[0];
 129
 130     nri              = nlist->nri;
 131     iinr             = nlist->iinr;
 132     jindex           = nlist->jindex;
 133     jjnr             = nlist->jjnr;
 134     shiftidx         = nlist->shift;
 135     gid              = nlist->gid;
 136     shiftvec         = fr->shift_vec[0];
 137     fshift           = fr->fshift[0];
 138     facel            = _mm_set1_ps(fr->epsfac);
 139     charge           = mdatoms->chargeA;
 140     nvdwtype         = fr->ntype;
 141     vdwparam         = fr->nbfp;
 142     vdwtype          = mdatoms->typeA;
 143
 144     vftab            = kernel_data->table_elec_vdw->data;
 145     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 146
 147     /* Setup water-specific parameters */
 148     inr              = nlist->iinr[0];
 149     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 150     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 151     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 152     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154     jq1              = _mm_set1_ps(charge[inr+1]);
 155     jq2              = _mm_set1_ps(charge[inr+2]);
 156     jq3              = _mm_set1_ps(charge[inr+3]);
 157     vdwjidx0A        = 2*vdwtype[inr+0];
 158     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 159     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 160     qq11             = _mm_mul_ps(iq1,jq1);
 161     qq12             = _mm_mul_ps(iq1,jq2);
 162     qq13             = _mm_mul_ps(iq1,jq3);
 163     qq21             = _mm_mul_ps(iq2,jq1);
 164     qq22             = _mm_mul_ps(iq2,jq2);
 165     qq23             = _mm_mul_ps(iq2,jq3);
 166     qq31             = _mm_mul_ps(iq3,jq1);
 167     qq32             = _mm_mul_ps(iq3,jq2);
 168     qq33             = _mm_mul_ps(iq3,jq3);
 169
 170     /* Avoid stupid compiler warnings */
 171     jnrA = jnrB = jnrC = jnrD = 0;
 172     j_coord_offsetA = 0;
 173     j_coord_offsetB = 0;
 174     j_coord_offsetC = 0;
 175     j_coord_offsetD = 0;
 176
 177     outeriter        = 0;
 178     inneriter        = 0;
 179
 180     for(iidx=0;iidx<4*DIM;iidx++)
 181     {
 182         scratch[iidx] = 0.0;
 183     }
 184
 185     /* Start outer loop over neighborlists */
 186     for(iidx=0; iidx<nri; iidx++)
 187     {
 188         /* Load shift vector for this list */
 189         i_shift_offset   = DIM*shiftidx[iidx];
 190
 191         /* Load limits for loop over neighbors */
 192         j_index_start    = jindex[iidx];
 193         j_index_end      = jindex[iidx+1];
 194
 195         /* Get outer coordinate index */
 196         inr              = iinr[iidx];
 197         i_coord_offset   = DIM*inr;
 198
 199         /* Load i particle coords and add shift vector */
 200         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 201                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 202
 203         fix0             = _mm_setzero_ps();
 204         fiy0             = _mm_setzero_ps();
 205         fiz0             = _mm_setzero_ps();
 206         fix1             = _mm_setzero_ps();
 207         fiy1             = _mm_setzero_ps();
 208         fiz1             = _mm_setzero_ps();
 209         fix2             = _mm_setzero_ps();
 210         fiy2             = _mm_setzero_ps();
 211         fiz2             = _mm_setzero_ps();
 212         fix3             = _mm_setzero_ps();
 213         fiy3             = _mm_setzero_ps();
 214         fiz3             = _mm_setzero_ps();
 215
 216         /* Reset potential sums */
 217         velecsum         = _mm_setzero_ps();
 218         vvdwsum          = _mm_setzero_ps();
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 222         {
 223
 224             /* Get j neighbor index, and coordinate index */
 225             jnrA             = jjnr[jidx];
 226             jnrB             = jjnr[jidx+1];
 227             jnrC             = jjnr[jidx+2];
 228             jnrD             = jjnr[jidx+3];
 229             j_coord_offsetA  = DIM*jnrA;
 230             j_coord_offsetB  = DIM*jnrB;
 231             j_coord_offsetC  = DIM*jnrC;
 232             j_coord_offsetD  = DIM*jnrD;
 233
 234             /* load j atom coordinates */
 235             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 236                                               x+j_coord_offsetC,x+j_coord_offsetD,
 237                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 238                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 239
 240             /* Calculate displacement vector */
 241             dx00             = _mm_sub_ps(ix0,jx0);
 242             dy00             = _mm_sub_ps(iy0,jy0);
 243             dz00             = _mm_sub_ps(iz0,jz0);
 244             dx11             = _mm_sub_ps(ix1,jx1);
 245             dy11             = _mm_sub_ps(iy1,jy1);
 246             dz11             = _mm_sub_ps(iz1,jz1);
 247             dx12             = _mm_sub_ps(ix1,jx2);
 248             dy12             = _mm_sub_ps(iy1,jy2);
 249             dz12             = _mm_sub_ps(iz1,jz2);
 250             dx13             = _mm_sub_ps(ix1,jx3);
 251             dy13             = _mm_sub_ps(iy1,jy3);
 252             dz13             = _mm_sub_ps(iz1,jz3);
 253             dx21             = _mm_sub_ps(ix2,jx1);
 254             dy21             = _mm_sub_ps(iy2,jy1);
 255             dz21             = _mm_sub_ps(iz2,jz1);
 256             dx22             = _mm_sub_ps(ix2,jx2);
 257             dy22             = _mm_sub_ps(iy2,jy2);
 258             dz22             = _mm_sub_ps(iz2,jz2);
 259             dx23             = _mm_sub_ps(ix2,jx3);
 260             dy23             = _mm_sub_ps(iy2,jy3);
 261             dz23             = _mm_sub_ps(iz2,jz3);
 262             dx31             = _mm_sub_ps(ix3,jx1);
 263             dy31             = _mm_sub_ps(iy3,jy1);
 264             dz31             = _mm_sub_ps(iz3,jz1);
 265             dx32             = _mm_sub_ps(ix3,jx2);
 266             dy32             = _mm_sub_ps(iy3,jy2);
 267             dz32             = _mm_sub_ps(iz3,jz2);
 268             dx33             = _mm_sub_ps(ix3,jx3);
 269             dy33             = _mm_sub_ps(iy3,jy3);
 270             dz33             = _mm_sub_ps(iz3,jz3);
 271
 272             /* Calculate squared distance and things based on it */
 273             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 274             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 275             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 276             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 277             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 278             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 279             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 280             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 281             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 282             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 283
 284             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 285             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 286             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 287             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 288             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 289             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 290             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 291             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 292             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 293             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 294
 295             fjx0             = _mm_setzero_ps();
 296             fjy0             = _mm_setzero_ps();
 297             fjz0             = _mm_setzero_ps();
 298             fjx1             = _mm_setzero_ps();
 299             fjy1             = _mm_setzero_ps();
 300             fjz1             = _mm_setzero_ps();
 301             fjx2             = _mm_setzero_ps();
 302             fjy2             = _mm_setzero_ps();
 303             fjz2             = _mm_setzero_ps();
 304             fjx3             = _mm_setzero_ps();
 305             fjy3             = _mm_setzero_ps();
 306             fjz3             = _mm_setzero_ps();
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             r00              = _mm_mul_ps(rsq00,rinv00);
 313
 314             /* Calculate table index by multiplying r with table scale and truncate to integer */
 315             rt               = _mm_mul_ps(r00,vftabscale);
 316             vfitab           = _mm_cvttps_epi32(rt);
 317             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 318             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 319
 320             /* CUBIC SPLINE TABLE DISPERSION */
 321             vfitab           = _mm_add_epi32(vfitab,ifour);
 322             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 323             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 324             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 325             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 326             _MM_TRANSPOSE4_PS(Y,F,G,H);
 327             Heps             = _mm_mul_ps(vfeps,H);
 328             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 329             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 330             vvdw6            = _mm_mul_ps(c6_00,VV);
 331             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 332             fvdw6            = _mm_mul_ps(c6_00,FF);
 333
 334             /* CUBIC SPLINE TABLE REPULSION */
 335             vfitab           = _mm_add_epi32(vfitab,ifour);
 336             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 337             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 338             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 339             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 340             _MM_TRANSPOSE4_PS(Y,F,G,H);
 341             Heps             = _mm_mul_ps(vfeps,H);
 342             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 343             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 344             vvdw12           = _mm_mul_ps(c12_00,VV);
 345             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 346             fvdw12           = _mm_mul_ps(c12_00,FF);
 347             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 348             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 352
 353             fscal            = fvdw;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm_mul_ps(fscal,dx00);
 357             ty               = _mm_mul_ps(fscal,dy00);
 358             tz               = _mm_mul_ps(fscal,dz00);
 359
 360             /* Update vectorial force */
 361             fix0             = _mm_add_ps(fix0,tx);
 362             fiy0             = _mm_add_ps(fiy0,ty);
 363             fiz0             = _mm_add_ps(fiz0,tz);
 364
 365             fjx0             = _mm_add_ps(fjx0,tx);
 366             fjy0             = _mm_add_ps(fjy0,ty);
 367             fjz0             = _mm_add_ps(fjz0,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             r11              = _mm_mul_ps(rsq11,rinv11);
 374
 375             /* Calculate table index by multiplying r with table scale and truncate to integer */
 376             rt               = _mm_mul_ps(r11,vftabscale);
 377             vfitab           = _mm_cvttps_epi32(rt);
 378             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 379             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 380
 381             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 382             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 383             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 384             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 385             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 386             _MM_TRANSPOSE4_PS(Y,F,G,H);
 387             Heps             = _mm_mul_ps(vfeps,H);
 388             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 389             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 390             velec            = _mm_mul_ps(qq11,VV);
 391             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 392             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 393
 394             /* Update potential sum for this i atom from the interaction with this j atom. */
 395             velecsum         = _mm_add_ps(velecsum,velec);
 396
 397             fscal            = felec;
 398
 399             /* Calculate temporary vectorial force */
 400             tx               = _mm_mul_ps(fscal,dx11);
 401             ty               = _mm_mul_ps(fscal,dy11);
 402             tz               = _mm_mul_ps(fscal,dz11);
 403
 404             /* Update vectorial force */
 405             fix1             = _mm_add_ps(fix1,tx);
 406             fiy1             = _mm_add_ps(fiy1,ty);
 407             fiz1             = _mm_add_ps(fiz1,tz);
 408
 409             fjx1             = _mm_add_ps(fjx1,tx);
 410             fjy1             = _mm_add_ps(fjy1,ty);
 411             fjz1             = _mm_add_ps(fjz1,tz);
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             r12              = _mm_mul_ps(rsq12,rinv12);
 418
 419             /* Calculate table index by multiplying r with table scale and truncate to integer */
 420             rt               = _mm_mul_ps(r12,vftabscale);
 421             vfitab           = _mm_cvttps_epi32(rt);
 422             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 423             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 424
 425             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 426             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 427             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 428             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 429             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 430             _MM_TRANSPOSE4_PS(Y,F,G,H);
 431             Heps             = _mm_mul_ps(vfeps,H);
 432             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 433             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 434             velec            = _mm_mul_ps(qq12,VV);
 435             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 436             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velecsum         = _mm_add_ps(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm_mul_ps(fscal,dx12);
 445             ty               = _mm_mul_ps(fscal,dy12);
 446             tz               = _mm_mul_ps(fscal,dz12);
 447
 448             /* Update vectorial force */
 449             fix1             = _mm_add_ps(fix1,tx);
 450             fiy1             = _mm_add_ps(fiy1,ty);
 451             fiz1             = _mm_add_ps(fiz1,tz);
 452
 453             fjx2             = _mm_add_ps(fjx2,tx);
 454             fjy2             = _mm_add_ps(fjy2,ty);
 455             fjz2             = _mm_add_ps(fjz2,tz);
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             r13              = _mm_mul_ps(rsq13,rinv13);
 462
 463             /* Calculate table index by multiplying r with table scale and truncate to integer */
 464             rt               = _mm_mul_ps(r13,vftabscale);
 465             vfitab           = _mm_cvttps_epi32(rt);
 466             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 467             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 468
 469             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 470             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 471             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 472             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 473             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 474             _MM_TRANSPOSE4_PS(Y,F,G,H);
 475             Heps             = _mm_mul_ps(vfeps,H);
 476             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 477             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 478             velec            = _mm_mul_ps(qq13,VV);
 479             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 480             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velecsum         = _mm_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487             /* Calculate temporary vectorial force */
 488             tx               = _mm_mul_ps(fscal,dx13);
 489             ty               = _mm_mul_ps(fscal,dy13);
 490             tz               = _mm_mul_ps(fscal,dz13);
 491
 492             /* Update vectorial force */
 493             fix1             = _mm_add_ps(fix1,tx);
 494             fiy1             = _mm_add_ps(fiy1,ty);
 495             fiz1             = _mm_add_ps(fiz1,tz);
 496
 497             fjx3             = _mm_add_ps(fjx3,tx);
 498             fjy3             = _mm_add_ps(fjy3,ty);
 499             fjz3             = _mm_add_ps(fjz3,tz);
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             r21              = _mm_mul_ps(rsq21,rinv21);
 506
 507             /* Calculate table index by multiplying r with table scale and truncate to integer */
 508             rt               = _mm_mul_ps(r21,vftabscale);
 509             vfitab           = _mm_cvttps_epi32(rt);
 510             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 511             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 512
 513             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 514             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 515             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 516             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 517             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 518             _MM_TRANSPOSE4_PS(Y,F,G,H);
 519             Heps             = _mm_mul_ps(vfeps,H);
 520             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 521             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 522             velec            = _mm_mul_ps(qq21,VV);
 523             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 524             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
 525
 526             /* Update potential sum for this i atom from the interaction with this j atom. */
 527             velecsum         = _mm_add_ps(velecsum,velec);
 528
 529             fscal            = felec;
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = _mm_mul_ps(fscal,dx21);
 533             ty               = _mm_mul_ps(fscal,dy21);
 534             tz               = _mm_mul_ps(fscal,dz21);
 535
 536             /* Update vectorial force */
 537             fix2             = _mm_add_ps(fix2,tx);
 538             fiy2             = _mm_add_ps(fiy2,ty);
 539             fiz2             = _mm_add_ps(fiz2,tz);
 540
 541             fjx1             = _mm_add_ps(fjx1,tx);
 542             fjy1             = _mm_add_ps(fjy1,ty);
 543             fjz1             = _mm_add_ps(fjz1,tz);
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             r22              = _mm_mul_ps(rsq22,rinv22);
 550
 551             /* Calculate table index by multiplying r with table scale and truncate to integer */
 552             rt               = _mm_mul_ps(r22,vftabscale);
 553             vfitab           = _mm_cvttps_epi32(rt);
 554             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 555             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 556
 557             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 558             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 559             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 560             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 561             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 562             _MM_TRANSPOSE4_PS(Y,F,G,H);
 563             Heps             = _mm_mul_ps(vfeps,H);
 564             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 565             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 566             velec            = _mm_mul_ps(qq22,VV);
 567             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 568             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
 569
 570             /* Update potential sum for this i atom from the interaction with this j atom. */
 571             velecsum         = _mm_add_ps(velecsum,velec);
 572
 573             fscal            = felec;
 574
 575             /* Calculate temporary vectorial force */
 576             tx               = _mm_mul_ps(fscal,dx22);
 577             ty               = _mm_mul_ps(fscal,dy22);
 578             tz               = _mm_mul_ps(fscal,dz22);
 579
 580             /* Update vectorial force */
 581             fix2             = _mm_add_ps(fix2,tx);
 582             fiy2             = _mm_add_ps(fiy2,ty);
 583             fiz2             = _mm_add_ps(fiz2,tz);
 584
 585             fjx2             = _mm_add_ps(fjx2,tx);
 586             fjy2             = _mm_add_ps(fjy2,ty);
 587             fjz2             = _mm_add_ps(fjz2,tz);
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             r23              = _mm_mul_ps(rsq23,rinv23);
 594
 595             /* Calculate table index by multiplying r with table scale and truncate to integer */
 596             rt               = _mm_mul_ps(r23,vftabscale);
 597             vfitab           = _mm_cvttps_epi32(rt);
 598             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 599             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 600
 601             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 602             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 603             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 604             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 605             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 606             _MM_TRANSPOSE4_PS(Y,F,G,H);
 607             Heps             = _mm_mul_ps(vfeps,H);
 608             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 609             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 610             velec            = _mm_mul_ps(qq23,VV);
 611             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 612             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
 613
 614             /* Update potential sum for this i atom from the interaction with this j atom. */
 615             velecsum         = _mm_add_ps(velecsum,velec);
 616
 617             fscal            = felec;
 618
 619             /* Calculate temporary vectorial force */
 620             tx               = _mm_mul_ps(fscal,dx23);
 621             ty               = _mm_mul_ps(fscal,dy23);
 622             tz               = _mm_mul_ps(fscal,dz23);
 623
 624             /* Update vectorial force */
 625             fix2             = _mm_add_ps(fix2,tx);
 626             fiy2             = _mm_add_ps(fiy2,ty);
 627             fiz2             = _mm_add_ps(fiz2,tz);
 628
 629             fjx3             = _mm_add_ps(fjx3,tx);
 630             fjy3             = _mm_add_ps(fjy3,ty);
 631             fjz3             = _mm_add_ps(fjz3,tz);
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             r31              = _mm_mul_ps(rsq31,rinv31);
 638
 639             /* Calculate table index by multiplying r with table scale and truncate to integer */
 640             rt               = _mm_mul_ps(r31,vftabscale);
 641             vfitab           = _mm_cvttps_epi32(rt);
 642             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 643             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 644
 645             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 646             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 647             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 648             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 649             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 650             _MM_TRANSPOSE4_PS(Y,F,G,H);
 651             Heps             = _mm_mul_ps(vfeps,H);
 652             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 653             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 654             velec            = _mm_mul_ps(qq31,VV);
 655             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 656             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
 657
 658             /* Update potential sum for this i atom from the interaction with this j atom. */
 659             velecsum         = _mm_add_ps(velecsum,velec);
 660
 661             fscal            = felec;
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = _mm_mul_ps(fscal,dx31);
 665             ty               = _mm_mul_ps(fscal,dy31);
 666             tz               = _mm_mul_ps(fscal,dz31);
 667
 668             /* Update vectorial force */
 669             fix3             = _mm_add_ps(fix3,tx);
 670             fiy3             = _mm_add_ps(fiy3,ty);
 671             fiz3             = _mm_add_ps(fiz3,tz);
 672
 673             fjx1             = _mm_add_ps(fjx1,tx);
 674             fjy1             = _mm_add_ps(fjy1,ty);
 675             fjz1             = _mm_add_ps(fjz1,tz);
 676
 677             /**************************
 678              * CALCULATE INTERACTIONS *
 679              **************************/
 680
 681             r32              = _mm_mul_ps(rsq32,rinv32);
 682
 683             /* Calculate table index by multiplying r with table scale and truncate to integer */
 684             rt               = _mm_mul_ps(r32,vftabscale);
 685             vfitab           = _mm_cvttps_epi32(rt);
 686             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 687             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 688
 689             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 690             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 691             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 692             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 693             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 694             _MM_TRANSPOSE4_PS(Y,F,G,H);
 695             Heps             = _mm_mul_ps(vfeps,H);
 696             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 697             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 698             velec            = _mm_mul_ps(qq32,VV);
 699             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 700             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
 701
 702             /* Update potential sum for this i atom from the interaction with this j atom. */
 703             velecsum         = _mm_add_ps(velecsum,velec);
 704
 705             fscal            = felec;
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_ps(fscal,dx32);
 709             ty               = _mm_mul_ps(fscal,dy32);
 710             tz               = _mm_mul_ps(fscal,dz32);
 711
 712             /* Update vectorial force */
 713             fix3             = _mm_add_ps(fix3,tx);
 714             fiy3             = _mm_add_ps(fiy3,ty);
 715             fiz3             = _mm_add_ps(fiz3,tz);
 716
 717             fjx2             = _mm_add_ps(fjx2,tx);
 718             fjy2             = _mm_add_ps(fjy2,ty);
 719             fjz2             = _mm_add_ps(fjz2,tz);
 720
 721             /**************************
 722              * CALCULATE INTERACTIONS *
 723              **************************/
 724
 725             r33              = _mm_mul_ps(rsq33,rinv33);
 726
 727             /* Calculate table index by multiplying r with table scale and truncate to integer */
 728             rt               = _mm_mul_ps(r33,vftabscale);
 729             vfitab           = _mm_cvttps_epi32(rt);
 730             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 731             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 732
 733             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 734             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 735             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 736             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 737             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 738             _MM_TRANSPOSE4_PS(Y,F,G,H);
 739             Heps             = _mm_mul_ps(vfeps,H);
 740             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 741             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 742             velec            = _mm_mul_ps(qq33,VV);
 743             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 744             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
 745
 746             /* Update potential sum for this i atom from the interaction with this j atom. */
 747             velecsum         = _mm_add_ps(velecsum,velec);
 748
 749             fscal            = felec;
 750
 751             /* Calculate temporary vectorial force */
 752             tx               = _mm_mul_ps(fscal,dx33);
 753             ty               = _mm_mul_ps(fscal,dy33);
 754             tz               = _mm_mul_ps(fscal,dz33);
 755
 756             /* Update vectorial force */
 757             fix3             = _mm_add_ps(fix3,tx);
 758             fiy3             = _mm_add_ps(fiy3,ty);
 759             fiz3             = _mm_add_ps(fiz3,tz);
 760
 761             fjx3             = _mm_add_ps(fjx3,tx);
 762             fjy3             = _mm_add_ps(fjy3,ty);
 763             fjz3             = _mm_add_ps(fjz3,tz);
 764
 765             fjptrA             = f+j_coord_offsetA;
 766             fjptrB             = f+j_coord_offsetB;
 767             fjptrC             = f+j_coord_offsetC;
 768             fjptrD             = f+j_coord_offsetD;
 769
 770             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 771                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 772                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 773
 774             /* Inner loop uses 446 flops */
 775         }
 776
 777         if(jidx<j_index_end)
 778         {
 779
 780             /* Get j neighbor index, and coordinate index */
 781             jnrlistA         = jjnr[jidx];
 782             jnrlistB         = jjnr[jidx+1];
 783             jnrlistC         = jjnr[jidx+2];
 784             jnrlistD         = jjnr[jidx+3];
 785             /* Sign of each element will be negative for non-real atoms.
 786              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 787              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 788              */
 789             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 790             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 791             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 792             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 793             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 794             j_coord_offsetA  = DIM*jnrA;
 795             j_coord_offsetB  = DIM*jnrB;
 796             j_coord_offsetC  = DIM*jnrC;
 797             j_coord_offsetD  = DIM*jnrD;
 798
 799             /* load j atom coordinates */
 800             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 801                                               x+j_coord_offsetC,x+j_coord_offsetD,
 802                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 803                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 804
 805             /* Calculate displacement vector */
 806             dx00             = _mm_sub_ps(ix0,jx0);
 807             dy00             = _mm_sub_ps(iy0,jy0);
 808             dz00             = _mm_sub_ps(iz0,jz0);
 809             dx11             = _mm_sub_ps(ix1,jx1);
 810             dy11             = _mm_sub_ps(iy1,jy1);
 811             dz11             = _mm_sub_ps(iz1,jz1);
 812             dx12             = _mm_sub_ps(ix1,jx2);
 813             dy12             = _mm_sub_ps(iy1,jy2);
 814             dz12             = _mm_sub_ps(iz1,jz2);
 815             dx13             = _mm_sub_ps(ix1,jx3);
 816             dy13             = _mm_sub_ps(iy1,jy3);
 817             dz13             = _mm_sub_ps(iz1,jz3);
 818             dx21             = _mm_sub_ps(ix2,jx1);
 819             dy21             = _mm_sub_ps(iy2,jy1);
 820             dz21             = _mm_sub_ps(iz2,jz1);
 821             dx22             = _mm_sub_ps(ix2,jx2);
 822             dy22             = _mm_sub_ps(iy2,jy2);
 823             dz22             = _mm_sub_ps(iz2,jz2);
 824             dx23             = _mm_sub_ps(ix2,jx3);
 825             dy23             = _mm_sub_ps(iy2,jy3);
 826             dz23             = _mm_sub_ps(iz2,jz3);
 827             dx31             = _mm_sub_ps(ix3,jx1);
 828             dy31             = _mm_sub_ps(iy3,jy1);
 829             dz31             = _mm_sub_ps(iz3,jz1);
 830             dx32             = _mm_sub_ps(ix3,jx2);
 831             dy32             = _mm_sub_ps(iy3,jy2);
 832             dz32             = _mm_sub_ps(iz3,jz2);
 833             dx33             = _mm_sub_ps(ix3,jx3);
 834             dy33             = _mm_sub_ps(iy3,jy3);
 835             dz33             = _mm_sub_ps(iz3,jz3);
 836
 837             /* Calculate squared distance and things based on it */
 838             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 839             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 840             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 841             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 842             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 843             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 844             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 845             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 846             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 847             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 848
 849             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 850             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 851             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 852             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 853             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 854             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 855             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 856             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 857             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 858             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 859
 860             fjx0             = _mm_setzero_ps();
 861             fjy0             = _mm_setzero_ps();
 862             fjz0             = _mm_setzero_ps();
 863             fjx1             = _mm_setzero_ps();
 864             fjy1             = _mm_setzero_ps();
 865             fjz1             = _mm_setzero_ps();
 866             fjx2             = _mm_setzero_ps();
 867             fjy2             = _mm_setzero_ps();
 868             fjz2             = _mm_setzero_ps();
 869             fjx3             = _mm_setzero_ps();
 870             fjy3             = _mm_setzero_ps();
 871             fjz3             = _mm_setzero_ps();
 872
 873             /**************************
 874              * CALCULATE INTERACTIONS *
 875              **************************/
 876
 877             r00              = _mm_mul_ps(rsq00,rinv00);
 878             r00              = _mm_andnot_ps(dummy_mask,r00);
 879
 880             /* Calculate table index by multiplying r with table scale and truncate to integer */
 881             rt               = _mm_mul_ps(r00,vftabscale);
 882             vfitab           = _mm_cvttps_epi32(rt);
 883             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 884             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 885
 886             /* CUBIC SPLINE TABLE DISPERSION */
 887             vfitab           = _mm_add_epi32(vfitab,ifour);
 888             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 889             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 890             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 891             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 892             _MM_TRANSPOSE4_PS(Y,F,G,H);
 893             Heps             = _mm_mul_ps(vfeps,H);
 894             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 895             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 896             vvdw6            = _mm_mul_ps(c6_00,VV);
 897             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 898             fvdw6            = _mm_mul_ps(c6_00,FF);
 899
 900             /* CUBIC SPLINE TABLE REPULSION */
 901             vfitab           = _mm_add_epi32(vfitab,ifour);
 902             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 903             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 904             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 905             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 906             _MM_TRANSPOSE4_PS(Y,F,G,H);
 907             Heps             = _mm_mul_ps(vfeps,H);
 908             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 909             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 910             vvdw12           = _mm_mul_ps(c12_00,VV);
 911             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 912             fvdw12           = _mm_mul_ps(c12_00,FF);
 913             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 914             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 915
 916             /* Update potential sum for this i atom from the interaction with this j atom. */
 917             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 918             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 919
 920             fscal            = fvdw;
 921
 922             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 923
 924             /* Calculate temporary vectorial force */
 925             tx               = _mm_mul_ps(fscal,dx00);
 926             ty               = _mm_mul_ps(fscal,dy00);
 927             tz               = _mm_mul_ps(fscal,dz00);
 928
 929             /* Update vectorial force */
 930             fix0             = _mm_add_ps(fix0,tx);
 931             fiy0             = _mm_add_ps(fiy0,ty);
 932             fiz0             = _mm_add_ps(fiz0,tz);
 933
 934             fjx0             = _mm_add_ps(fjx0,tx);
 935             fjy0             = _mm_add_ps(fjy0,ty);
 936             fjz0             = _mm_add_ps(fjz0,tz);
 937
 938             /**************************
 939              * CALCULATE INTERACTIONS *
 940              **************************/
 941
 942             r11              = _mm_mul_ps(rsq11,rinv11);
 943             r11              = _mm_andnot_ps(dummy_mask,r11);
 944
 945             /* Calculate table index by multiplying r with table scale and truncate to integer */
 946             rt               = _mm_mul_ps(r11,vftabscale);
 947             vfitab           = _mm_cvttps_epi32(rt);
 948             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 949             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 950
 951             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 952             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 953             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 954             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 955             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 956             _MM_TRANSPOSE4_PS(Y,F,G,H);
 957             Heps             = _mm_mul_ps(vfeps,H);
 958             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 959             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 960             velec            = _mm_mul_ps(qq11,VV);
 961             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 962             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 963
 964             /* Update potential sum for this i atom from the interaction with this j atom. */
 965             velec            = _mm_andnot_ps(dummy_mask,velec);
 966             velecsum         = _mm_add_ps(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = _mm_mul_ps(fscal,dx11);
 974             ty               = _mm_mul_ps(fscal,dy11);
 975             tz               = _mm_mul_ps(fscal,dz11);
 976
 977             /* Update vectorial force */
 978             fix1             = _mm_add_ps(fix1,tx);
 979             fiy1             = _mm_add_ps(fiy1,ty);
 980             fiz1             = _mm_add_ps(fiz1,tz);
 981
 982             fjx1             = _mm_add_ps(fjx1,tx);
 983             fjy1             = _mm_add_ps(fjy1,ty);
 984             fjz1             = _mm_add_ps(fjz1,tz);
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             r12              = _mm_mul_ps(rsq12,rinv12);
 991             r12              = _mm_andnot_ps(dummy_mask,r12);
 992
 993             /* Calculate table index by multiplying r with table scale and truncate to integer */
 994             rt               = _mm_mul_ps(r12,vftabscale);
 995             vfitab           = _mm_cvttps_epi32(rt);
 996             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 997             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 998
 999             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1000             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1001             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1002             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1003             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1004             _MM_TRANSPOSE4_PS(Y,F,G,H);
1005             Heps             = _mm_mul_ps(vfeps,H);
1006             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1007             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1008             velec            = _mm_mul_ps(qq12,VV);
1009             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1010             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1011
1012             /* Update potential sum for this i atom from the interaction with this j atom. */
1013             velec            = _mm_andnot_ps(dummy_mask,velec);
1014             velecsum         = _mm_add_ps(velecsum,velec);
1015
1016             fscal            = felec;
1017
1018             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1019
1020             /* Calculate temporary vectorial force */
1021             tx               = _mm_mul_ps(fscal,dx12);
1022             ty               = _mm_mul_ps(fscal,dy12);
1023             tz               = _mm_mul_ps(fscal,dz12);
1024
1025             /* Update vectorial force */
1026             fix1             = _mm_add_ps(fix1,tx);
1027             fiy1             = _mm_add_ps(fiy1,ty);
1028             fiz1             = _mm_add_ps(fiz1,tz);
1029
1030             fjx2             = _mm_add_ps(fjx2,tx);
1031             fjy2             = _mm_add_ps(fjy2,ty);
1032             fjz2             = _mm_add_ps(fjz2,tz);
1033
1034             /**************************
1035              * CALCULATE INTERACTIONS *
1036              **************************/
1037
1038             r13              = _mm_mul_ps(rsq13,rinv13);
1039             r13              = _mm_andnot_ps(dummy_mask,r13);
1040
1041             /* Calculate table index by multiplying r with table scale and truncate to integer */
1042             rt               = _mm_mul_ps(r13,vftabscale);
1043             vfitab           = _mm_cvttps_epi32(rt);
1044             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1045             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1046
1047             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1048             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1049             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1050             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1051             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1052             _MM_TRANSPOSE4_PS(Y,F,G,H);
1053             Heps             = _mm_mul_ps(vfeps,H);
1054             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1055             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1056             velec            = _mm_mul_ps(qq13,VV);
1057             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1058             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1059
1060             /* Update potential sum for this i atom from the interaction with this j atom. */
1061             velec            = _mm_andnot_ps(dummy_mask,velec);
1062             velecsum         = _mm_add_ps(velecsum,velec);
1063
1064             fscal            = felec;
1065
1066             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = _mm_mul_ps(fscal,dx13);
1070             ty               = _mm_mul_ps(fscal,dy13);
1071             tz               = _mm_mul_ps(fscal,dz13);
1072
1073             /* Update vectorial force */
1074             fix1             = _mm_add_ps(fix1,tx);
1075             fiy1             = _mm_add_ps(fiy1,ty);
1076             fiz1             = _mm_add_ps(fiz1,tz);
1077
1078             fjx3             = _mm_add_ps(fjx3,tx);
1079             fjy3             = _mm_add_ps(fjy3,ty);
1080             fjz3             = _mm_add_ps(fjz3,tz);
1081
1082             /**************************
1083              * CALCULATE INTERACTIONS *
1084              **************************/
1085
1086             r21              = _mm_mul_ps(rsq21,rinv21);
1087             r21              = _mm_andnot_ps(dummy_mask,r21);
1088
1089             /* Calculate table index by multiplying r with table scale and truncate to integer */
1090             rt               = _mm_mul_ps(r21,vftabscale);
1091             vfitab           = _mm_cvttps_epi32(rt);
1092             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1093             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1094
1095             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1096             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1097             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1098             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1099             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1100             _MM_TRANSPOSE4_PS(Y,F,G,H);
1101             Heps             = _mm_mul_ps(vfeps,H);
1102             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1103             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1104             velec            = _mm_mul_ps(qq21,VV);
1105             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1106             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1107
1108             /* Update potential sum for this i atom from the interaction with this j atom. */
1109             velec            = _mm_andnot_ps(dummy_mask,velec);
1110             velecsum         = _mm_add_ps(velecsum,velec);
1111
1112             fscal            = felec;
1113
1114             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1115
1116             /* Calculate temporary vectorial force */
1117             tx               = _mm_mul_ps(fscal,dx21);
1118             ty               = _mm_mul_ps(fscal,dy21);
1119             tz               = _mm_mul_ps(fscal,dz21);
1120
1121             /* Update vectorial force */
1122             fix2             = _mm_add_ps(fix2,tx);
1123             fiy2             = _mm_add_ps(fiy2,ty);
1124             fiz2             = _mm_add_ps(fiz2,tz);
1125
1126             fjx1             = _mm_add_ps(fjx1,tx);
1127             fjy1             = _mm_add_ps(fjy1,ty);
1128             fjz1             = _mm_add_ps(fjz1,tz);
1129
1130             /**************************
1131              * CALCULATE INTERACTIONS *
1132              **************************/
1133
1134             r22              = _mm_mul_ps(rsq22,rinv22);
1135             r22              = _mm_andnot_ps(dummy_mask,r22);
1136
1137             /* Calculate table index by multiplying r with table scale and truncate to integer */
1138             rt               = _mm_mul_ps(r22,vftabscale);
1139             vfitab           = _mm_cvttps_epi32(rt);
1140             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1141             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1142
1143             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1144             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1145             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1146             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1147             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1148             _MM_TRANSPOSE4_PS(Y,F,G,H);
1149             Heps             = _mm_mul_ps(vfeps,H);
1150             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1151             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1152             velec            = _mm_mul_ps(qq22,VV);
1153             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1154             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1155
1156             /* Update potential sum for this i atom from the interaction with this j atom. */
1157             velec            = _mm_andnot_ps(dummy_mask,velec);
1158             velecsum         = _mm_add_ps(velecsum,velec);
1159
1160             fscal            = felec;
1161
1162             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1163
1164             /* Calculate temporary vectorial force */
1165             tx               = _mm_mul_ps(fscal,dx22);
1166             ty               = _mm_mul_ps(fscal,dy22);
1167             tz               = _mm_mul_ps(fscal,dz22);
1168
1169             /* Update vectorial force */
1170             fix2             = _mm_add_ps(fix2,tx);
1171             fiy2             = _mm_add_ps(fiy2,ty);
1172             fiz2             = _mm_add_ps(fiz2,tz);
1173
1174             fjx2             = _mm_add_ps(fjx2,tx);
1175             fjy2             = _mm_add_ps(fjy2,ty);
1176             fjz2             = _mm_add_ps(fjz2,tz);
1177
1178             /**************************
1179              * CALCULATE INTERACTIONS *
1180              **************************/
1181
1182             r23              = _mm_mul_ps(rsq23,rinv23);
1183             r23              = _mm_andnot_ps(dummy_mask,r23);
1184
1185             /* Calculate table index by multiplying r with table scale and truncate to integer */
1186             rt               = _mm_mul_ps(r23,vftabscale);
1187             vfitab           = _mm_cvttps_epi32(rt);
1188             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1189             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1190
1191             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1192             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1193             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1194             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1195             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1196             _MM_TRANSPOSE4_PS(Y,F,G,H);
1197             Heps             = _mm_mul_ps(vfeps,H);
1198             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1199             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1200             velec            = _mm_mul_ps(qq23,VV);
1201             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1202             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1203
1204             /* Update potential sum for this i atom from the interaction with this j atom. */
1205             velec            = _mm_andnot_ps(dummy_mask,velec);
1206             velecsum         = _mm_add_ps(velecsum,velec);
1207
1208             fscal            = felec;
1209
1210             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1211
1212             /* Calculate temporary vectorial force */
1213             tx               = _mm_mul_ps(fscal,dx23);
1214             ty               = _mm_mul_ps(fscal,dy23);
1215             tz               = _mm_mul_ps(fscal,dz23);
1216
1217             /* Update vectorial force */
1218             fix2             = _mm_add_ps(fix2,tx);
1219             fiy2             = _mm_add_ps(fiy2,ty);
1220             fiz2             = _mm_add_ps(fiz2,tz);
1221
1222             fjx3             = _mm_add_ps(fjx3,tx);
1223             fjy3             = _mm_add_ps(fjy3,ty);
1224             fjz3             = _mm_add_ps(fjz3,tz);
1225
1226             /**************************
1227              * CALCULATE INTERACTIONS *
1228              **************************/
1229
1230             r31              = _mm_mul_ps(rsq31,rinv31);
1231             r31              = _mm_andnot_ps(dummy_mask,r31);
1232
1233             /* Calculate table index by multiplying r with table scale and truncate to integer */
1234             rt               = _mm_mul_ps(r31,vftabscale);
1235             vfitab           = _mm_cvttps_epi32(rt);
1236             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1237             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1238
1239             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1240             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1241             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1242             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1243             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1244             _MM_TRANSPOSE4_PS(Y,F,G,H);
1245             Heps             = _mm_mul_ps(vfeps,H);
1246             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1247             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1248             velec            = _mm_mul_ps(qq31,VV);
1249             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1250             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1251
1252             /* Update potential sum for this i atom from the interaction with this j atom. */
1253             velec            = _mm_andnot_ps(dummy_mask,velec);
1254             velecsum         = _mm_add_ps(velecsum,velec);
1255
1256             fscal            = felec;
1257
1258             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1259
1260             /* Calculate temporary vectorial force */
1261             tx               = _mm_mul_ps(fscal,dx31);
1262             ty               = _mm_mul_ps(fscal,dy31);
1263             tz               = _mm_mul_ps(fscal,dz31);
1264
1265             /* Update vectorial force */
1266             fix3             = _mm_add_ps(fix3,tx);
1267             fiy3             = _mm_add_ps(fiy3,ty);
1268             fiz3             = _mm_add_ps(fiz3,tz);
1269
1270             fjx1             = _mm_add_ps(fjx1,tx);
1271             fjy1             = _mm_add_ps(fjy1,ty);
1272             fjz1             = _mm_add_ps(fjz1,tz);
1273
1274             /**************************
1275              * CALCULATE INTERACTIONS *
1276              **************************/
1277
1278             r32              = _mm_mul_ps(rsq32,rinv32);
1279             r32              = _mm_andnot_ps(dummy_mask,r32);
1280
1281             /* Calculate table index by multiplying r with table scale and truncate to integer */
1282             rt               = _mm_mul_ps(r32,vftabscale);
1283             vfitab           = _mm_cvttps_epi32(rt);
1284             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1285             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1286
1287             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1288             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1289             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1290             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1291             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1292             _MM_TRANSPOSE4_PS(Y,F,G,H);
1293             Heps             = _mm_mul_ps(vfeps,H);
1294             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1295             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1296             velec            = _mm_mul_ps(qq32,VV);
1297             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1298             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1299
1300             /* Update potential sum for this i atom from the interaction with this j atom. */
1301             velec            = _mm_andnot_ps(dummy_mask,velec);
1302             velecsum         = _mm_add_ps(velecsum,velec);
1303
1304             fscal            = felec;
1305
1306             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1307
1308             /* Calculate temporary vectorial force */
1309             tx               = _mm_mul_ps(fscal,dx32);
1310             ty               = _mm_mul_ps(fscal,dy32);
1311             tz               = _mm_mul_ps(fscal,dz32);
1312
1313             /* Update vectorial force */
1314             fix3             = _mm_add_ps(fix3,tx);
1315             fiy3             = _mm_add_ps(fiy3,ty);
1316             fiz3             = _mm_add_ps(fiz3,tz);
1317
1318             fjx2             = _mm_add_ps(fjx2,tx);
1319             fjy2             = _mm_add_ps(fjy2,ty);
1320             fjz2             = _mm_add_ps(fjz2,tz);
1321
1322             /**************************
1323              * CALCULATE INTERACTIONS *
1324              **************************/
1325
1326             r33              = _mm_mul_ps(rsq33,rinv33);
1327             r33              = _mm_andnot_ps(dummy_mask,r33);
1328
1329             /* Calculate table index by multiplying r with table scale and truncate to integer */
1330             rt               = _mm_mul_ps(r33,vftabscale);
1331             vfitab           = _mm_cvttps_epi32(rt);
1332             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1333             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1334
1335             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1336             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1337             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1338             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1339             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1340             _MM_TRANSPOSE4_PS(Y,F,G,H);
1341             Heps             = _mm_mul_ps(vfeps,H);
1342             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1343             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1344             velec            = _mm_mul_ps(qq33,VV);
1345             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1346             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1347
1348             /* Update potential sum for this i atom from the interaction with this j atom. */
1349             velec            = _mm_andnot_ps(dummy_mask,velec);
1350             velecsum         = _mm_add_ps(velecsum,velec);
1351
1352             fscal            = felec;
1353
1354             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1355
1356             /* Calculate temporary vectorial force */
1357             tx               = _mm_mul_ps(fscal,dx33);
1358             ty               = _mm_mul_ps(fscal,dy33);
1359             tz               = _mm_mul_ps(fscal,dz33);
1360
1361             /* Update vectorial force */
1362             fix3             = _mm_add_ps(fix3,tx);
1363             fiy3             = _mm_add_ps(fiy3,ty);
1364             fiz3             = _mm_add_ps(fiz3,tz);
1365
1366             fjx3             = _mm_add_ps(fjx3,tx);
1367             fjy3             = _mm_add_ps(fjy3,ty);
1368             fjz3             = _mm_add_ps(fjz3,tz);
1369
1370             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1371             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1372             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1373             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1374
1375             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1376                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1377                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1378
1379             /* Inner loop uses 456 flops */
1380         }
1381
1382         /* End of innermost loop */
1383
1384         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1385                                               f+i_coord_offset,fshift+i_shift_offset);
1386
1387         ggid                        = gid[iidx];
1388         /* Update potential energies */
1389         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1390         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1391
1392         /* Increment number of inner iterations */
1393         inneriter                  += j_index_end - j_index_start;
1394
1395         /* Outer loop uses 26 flops */
1396     }
1397
1398     /* Increment number of outer iterations */
1399     outeriter        += nri;
1400
1401     /* Update outer/inner flops */
1402
1403     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456);
1404 }
1405 /*
1406  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single
1407  * Electrostatics interaction: CubicSplineTable
1408  * VdW interaction:            CubicSplineTable
1409  * Geometry:                   Water4-Water4
1410  * Calculate force/pot:        Force
1411  */
1412 void
1413 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_sse4_1_single
1414                     (t_nblist                    * gmx_restrict       nlist,
1415                      rvec                        * gmx_restrict          xx,
1416                      rvec                        * gmx_restrict          ff,
1417                      t_forcerec                  * gmx_restrict          fr,
1418                      t_mdatoms                   * gmx_restrict     mdatoms,
1419                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1420                      t_nrnb                      * gmx_restrict        nrnb)
1421 {
1422     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1423      * just 0 for non-waters.
1424      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1425      * jnr indices corresponding to data put in the four positions in the SIMD register.
1426      */
1427     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1428     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1429     int              jnrA,jnrB,jnrC,jnrD;
1430     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1431     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1432     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1433     real             rcutoff_scalar;
1434     real             *shiftvec,*fshift,*x,*f;
1435     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1436     real             scratch[4*DIM];
1437     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1438     int              vdwioffset0;
1439     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1440     int              vdwioffset1;
1441     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1442     int              vdwioffset2;
1443     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1444     int              vdwioffset3;
1445     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1446     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1447     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1448     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1449     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1450     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1451     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1452     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1453     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1454     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1455     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1456     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1457     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1458     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1459     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1460     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1461     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1462     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1463     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1464     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1465     real             *charge;
1466     int              nvdwtype;
1467     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1468     int              *vdwtype;
1469     real             *vdwparam;
1470     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1471     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1472     __m128i          vfitab;
1473     __m128i          ifour       = _mm_set1_epi32(4);
1474     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1475     real             *vftab;
1476     __m128           dummy_mask,cutoff_mask;
1477     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1478     __m128           one     = _mm_set1_ps(1.0);
1479     __m128           two     = _mm_set1_ps(2.0);
1480     x                = xx[0];
1481     f                = ff[0];
1482
1483     nri              = nlist->nri;
1484     iinr             = nlist->iinr;
1485     jindex           = nlist->jindex;
1486     jjnr             = nlist->jjnr;
1487     shiftidx         = nlist->shift;
1488     gid              = nlist->gid;
1489     shiftvec         = fr->shift_vec[0];
1490     fshift           = fr->fshift[0];
1491     facel            = _mm_set1_ps(fr->epsfac);
1492     charge           = mdatoms->chargeA;
1493     nvdwtype         = fr->ntype;
1494     vdwparam         = fr->nbfp;
1495     vdwtype          = mdatoms->typeA;
1496
1497     vftab            = kernel_data->table_elec_vdw->data;
1498     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
1499
1500     /* Setup water-specific parameters */
1501     inr              = nlist->iinr[0];
1502     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1503     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1504     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1505     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1506
1507     jq1              = _mm_set1_ps(charge[inr+1]);
1508     jq2              = _mm_set1_ps(charge[inr+2]);
1509     jq3              = _mm_set1_ps(charge[inr+3]);
1510     vdwjidx0A        = 2*vdwtype[inr+0];
1511     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1512     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1513     qq11             = _mm_mul_ps(iq1,jq1);
1514     qq12             = _mm_mul_ps(iq1,jq2);
1515     qq13             = _mm_mul_ps(iq1,jq3);
1516     qq21             = _mm_mul_ps(iq2,jq1);
1517     qq22             = _mm_mul_ps(iq2,jq2);
1518     qq23             = _mm_mul_ps(iq2,jq3);
1519     qq31             = _mm_mul_ps(iq3,jq1);
1520     qq32             = _mm_mul_ps(iq3,jq2);
1521     qq33             = _mm_mul_ps(iq3,jq3);
1522
1523     /* Avoid stupid compiler warnings */
1524     jnrA = jnrB = jnrC = jnrD = 0;
1525     j_coord_offsetA = 0;
1526     j_coord_offsetB = 0;
1527     j_coord_offsetC = 0;
1528     j_coord_offsetD = 0;
1529
1530     outeriter        = 0;
1531     inneriter        = 0;
1532
1533     for(iidx=0;iidx<4*DIM;iidx++)
1534     {
1535         scratch[iidx] = 0.0;
1536     }
1537
1538     /* Start outer loop over neighborlists */
1539     for(iidx=0; iidx<nri; iidx++)
1540     {
1541         /* Load shift vector for this list */
1542         i_shift_offset   = DIM*shiftidx[iidx];
1543
1544         /* Load limits for loop over neighbors */
1545         j_index_start    = jindex[iidx];
1546         j_index_end      = jindex[iidx+1];
1547
1548         /* Get outer coordinate index */
1549         inr              = iinr[iidx];
1550         i_coord_offset   = DIM*inr;
1551
1552         /* Load i particle coords and add shift vector */
1553         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1554                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1555
1556         fix0             = _mm_setzero_ps();
1557         fiy0             = _mm_setzero_ps();
1558         fiz0             = _mm_setzero_ps();
1559         fix1             = _mm_setzero_ps();
1560         fiy1             = _mm_setzero_ps();
1561         fiz1             = _mm_setzero_ps();
1562         fix2             = _mm_setzero_ps();
1563         fiy2             = _mm_setzero_ps();
1564         fiz2             = _mm_setzero_ps();
1565         fix3             = _mm_setzero_ps();
1566         fiy3             = _mm_setzero_ps();
1567         fiz3             = _mm_setzero_ps();
1568
1569         /* Start inner kernel loop */
1570         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1571         {
1572
1573             /* Get j neighbor index, and coordinate index */
1574             jnrA             = jjnr[jidx];
1575             jnrB             = jjnr[jidx+1];
1576             jnrC             = jjnr[jidx+2];
1577             jnrD             = jjnr[jidx+3];
1578             j_coord_offsetA  = DIM*jnrA;
1579             j_coord_offsetB  = DIM*jnrB;
1580             j_coord_offsetC  = DIM*jnrC;
1581             j_coord_offsetD  = DIM*jnrD;
1582
1583             /* load j atom coordinates */
1584             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1585                                               x+j_coord_offsetC,x+j_coord_offsetD,
1586                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1587                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1588
1589             /* Calculate displacement vector */
1590             dx00             = _mm_sub_ps(ix0,jx0);
1591             dy00             = _mm_sub_ps(iy0,jy0);
1592             dz00             = _mm_sub_ps(iz0,jz0);
1593             dx11             = _mm_sub_ps(ix1,jx1);
1594             dy11             = _mm_sub_ps(iy1,jy1);
1595             dz11             = _mm_sub_ps(iz1,jz1);
1596             dx12             = _mm_sub_ps(ix1,jx2);
1597             dy12             = _mm_sub_ps(iy1,jy2);
1598             dz12             = _mm_sub_ps(iz1,jz2);
1599             dx13             = _mm_sub_ps(ix1,jx3);
1600             dy13             = _mm_sub_ps(iy1,jy3);
1601             dz13             = _mm_sub_ps(iz1,jz3);
1602             dx21             = _mm_sub_ps(ix2,jx1);
1603             dy21             = _mm_sub_ps(iy2,jy1);
1604             dz21             = _mm_sub_ps(iz2,jz1);
1605             dx22             = _mm_sub_ps(ix2,jx2);
1606             dy22             = _mm_sub_ps(iy2,jy2);
1607             dz22             = _mm_sub_ps(iz2,jz2);
1608             dx23             = _mm_sub_ps(ix2,jx3);
1609             dy23             = _mm_sub_ps(iy2,jy3);
1610             dz23             = _mm_sub_ps(iz2,jz3);
1611             dx31             = _mm_sub_ps(ix3,jx1);
1612             dy31             = _mm_sub_ps(iy3,jy1);
1613             dz31             = _mm_sub_ps(iz3,jz1);
1614             dx32             = _mm_sub_ps(ix3,jx2);
1615             dy32             = _mm_sub_ps(iy3,jy2);
1616             dz32             = _mm_sub_ps(iz3,jz2);
1617             dx33             = _mm_sub_ps(ix3,jx3);
1618             dy33             = _mm_sub_ps(iy3,jy3);
1619             dz33             = _mm_sub_ps(iz3,jz3);
1620
1621             /* Calculate squared distance and things based on it */
1622             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1623             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1624             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1625             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1626             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1627             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1628             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1629             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1630             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1631             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1632
1633             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1634             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1635             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1636             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1637             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1638             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1639             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1640             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1641             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1642             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1643
1644             fjx0             = _mm_setzero_ps();
1645             fjy0             = _mm_setzero_ps();
1646             fjz0             = _mm_setzero_ps();
1647             fjx1             = _mm_setzero_ps();
1648             fjy1             = _mm_setzero_ps();
1649             fjz1             = _mm_setzero_ps();
1650             fjx2             = _mm_setzero_ps();
1651             fjy2             = _mm_setzero_ps();
1652             fjz2             = _mm_setzero_ps();
1653             fjx3             = _mm_setzero_ps();
1654             fjy3             = _mm_setzero_ps();
1655             fjz3             = _mm_setzero_ps();
1656
1657             /**************************
1658              * CALCULATE INTERACTIONS *
1659              **************************/
1660
1661             r00              = _mm_mul_ps(rsq00,rinv00);
1662
1663             /* Calculate table index by multiplying r with table scale and truncate to integer */
1664             rt               = _mm_mul_ps(r00,vftabscale);
1665             vfitab           = _mm_cvttps_epi32(rt);
1666             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1667             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1668
1669             /* CUBIC SPLINE TABLE DISPERSION */
1670             vfitab           = _mm_add_epi32(vfitab,ifour);
1671             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1672             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1673             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1674             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1675             _MM_TRANSPOSE4_PS(Y,F,G,H);
1676             Heps             = _mm_mul_ps(vfeps,H);
1677             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1678             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1679             fvdw6            = _mm_mul_ps(c6_00,FF);
1680
1681             /* CUBIC SPLINE TABLE REPULSION */
1682             vfitab           = _mm_add_epi32(vfitab,ifour);
1683             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1684             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1685             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1686             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1687             _MM_TRANSPOSE4_PS(Y,F,G,H);
1688             Heps             = _mm_mul_ps(vfeps,H);
1689             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1690             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1691             fvdw12           = _mm_mul_ps(c12_00,FF);
1692             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1693
1694             fscal            = fvdw;
1695
1696             /* Calculate temporary vectorial force */
1697             tx               = _mm_mul_ps(fscal,dx00);
1698             ty               = _mm_mul_ps(fscal,dy00);
1699             tz               = _mm_mul_ps(fscal,dz00);
1700
1701             /* Update vectorial force */
1702             fix0             = _mm_add_ps(fix0,tx);
1703             fiy0             = _mm_add_ps(fiy0,ty);
1704             fiz0             = _mm_add_ps(fiz0,tz);
1705
1706             fjx0             = _mm_add_ps(fjx0,tx);
1707             fjy0             = _mm_add_ps(fjy0,ty);
1708             fjz0             = _mm_add_ps(fjz0,tz);
1709
1710             /**************************
1711              * CALCULATE INTERACTIONS *
1712              **************************/
1713
1714             r11              = _mm_mul_ps(rsq11,rinv11);
1715
1716             /* Calculate table index by multiplying r with table scale and truncate to integer */
1717             rt               = _mm_mul_ps(r11,vftabscale);
1718             vfitab           = _mm_cvttps_epi32(rt);
1719             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1720             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1721
1722             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1723             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1724             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1725             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1726             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1727             _MM_TRANSPOSE4_PS(Y,F,G,H);
1728             Heps             = _mm_mul_ps(vfeps,H);
1729             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1730             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1731             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1732
1733             fscal            = felec;
1734
1735             /* Calculate temporary vectorial force */
1736             tx               = _mm_mul_ps(fscal,dx11);
1737             ty               = _mm_mul_ps(fscal,dy11);
1738             tz               = _mm_mul_ps(fscal,dz11);
1739
1740             /* Update vectorial force */
1741             fix1             = _mm_add_ps(fix1,tx);
1742             fiy1             = _mm_add_ps(fiy1,ty);
1743             fiz1             = _mm_add_ps(fiz1,tz);
1744
1745             fjx1             = _mm_add_ps(fjx1,tx);
1746             fjy1             = _mm_add_ps(fjy1,ty);
1747             fjz1             = _mm_add_ps(fjz1,tz);
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             r12              = _mm_mul_ps(rsq12,rinv12);
1754
1755             /* Calculate table index by multiplying r with table scale and truncate to integer */
1756             rt               = _mm_mul_ps(r12,vftabscale);
1757             vfitab           = _mm_cvttps_epi32(rt);
1758             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1759             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1760
1761             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1762             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1763             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1764             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1765             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1766             _MM_TRANSPOSE4_PS(Y,F,G,H);
1767             Heps             = _mm_mul_ps(vfeps,H);
1768             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1769             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1770             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1771
1772             fscal            = felec;
1773
1774             /* Calculate temporary vectorial force */
1775             tx               = _mm_mul_ps(fscal,dx12);
1776             ty               = _mm_mul_ps(fscal,dy12);
1777             tz               = _mm_mul_ps(fscal,dz12);
1778
1779             /* Update vectorial force */
1780             fix1             = _mm_add_ps(fix1,tx);
1781             fiy1             = _mm_add_ps(fiy1,ty);
1782             fiz1             = _mm_add_ps(fiz1,tz);
1783
1784             fjx2             = _mm_add_ps(fjx2,tx);
1785             fjy2             = _mm_add_ps(fjy2,ty);
1786             fjz2             = _mm_add_ps(fjz2,tz);
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             r13              = _mm_mul_ps(rsq13,rinv13);
1793
1794             /* Calculate table index by multiplying r with table scale and truncate to integer */
1795             rt               = _mm_mul_ps(r13,vftabscale);
1796             vfitab           = _mm_cvttps_epi32(rt);
1797             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1798             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1799
1800             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1801             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1802             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1803             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1804             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1805             _MM_TRANSPOSE4_PS(Y,F,G,H);
1806             Heps             = _mm_mul_ps(vfeps,H);
1807             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1808             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1809             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1810
1811             fscal            = felec;
1812
1813             /* Calculate temporary vectorial force */
1814             tx               = _mm_mul_ps(fscal,dx13);
1815             ty               = _mm_mul_ps(fscal,dy13);
1816             tz               = _mm_mul_ps(fscal,dz13);
1817
1818             /* Update vectorial force */
1819             fix1             = _mm_add_ps(fix1,tx);
1820             fiy1             = _mm_add_ps(fiy1,ty);
1821             fiz1             = _mm_add_ps(fiz1,tz);
1822
1823             fjx3             = _mm_add_ps(fjx3,tx);
1824             fjy3             = _mm_add_ps(fjy3,ty);
1825             fjz3             = _mm_add_ps(fjz3,tz);
1826
1827             /**************************
1828              * CALCULATE INTERACTIONS *
1829              **************************/
1830
1831             r21              = _mm_mul_ps(rsq21,rinv21);
1832
1833             /* Calculate table index by multiplying r with table scale and truncate to integer */
1834             rt               = _mm_mul_ps(r21,vftabscale);
1835             vfitab           = _mm_cvttps_epi32(rt);
1836             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1837             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1838
1839             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1840             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1841             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1842             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1843             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1844             _MM_TRANSPOSE4_PS(Y,F,G,H);
1845             Heps             = _mm_mul_ps(vfeps,H);
1846             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1847             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1848             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1849
1850             fscal            = felec;
1851
1852             /* Calculate temporary vectorial force */
1853             tx               = _mm_mul_ps(fscal,dx21);
1854             ty               = _mm_mul_ps(fscal,dy21);
1855             tz               = _mm_mul_ps(fscal,dz21);
1856
1857             /* Update vectorial force */
1858             fix2             = _mm_add_ps(fix2,tx);
1859             fiy2             = _mm_add_ps(fiy2,ty);
1860             fiz2             = _mm_add_ps(fiz2,tz);
1861
1862             fjx1             = _mm_add_ps(fjx1,tx);
1863             fjy1             = _mm_add_ps(fjy1,ty);
1864             fjz1             = _mm_add_ps(fjz1,tz);
1865
1866             /**************************
1867              * CALCULATE INTERACTIONS *
1868              **************************/
1869
1870             r22              = _mm_mul_ps(rsq22,rinv22);
1871
1872             /* Calculate table index by multiplying r with table scale and truncate to integer */
1873             rt               = _mm_mul_ps(r22,vftabscale);
1874             vfitab           = _mm_cvttps_epi32(rt);
1875             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1876             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1877
1878             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1879             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1880             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1881             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1882             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1883             _MM_TRANSPOSE4_PS(Y,F,G,H);
1884             Heps             = _mm_mul_ps(vfeps,H);
1885             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1886             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1887             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1888
1889             fscal            = felec;
1890
1891             /* Calculate temporary vectorial force */
1892             tx               = _mm_mul_ps(fscal,dx22);
1893             ty               = _mm_mul_ps(fscal,dy22);
1894             tz               = _mm_mul_ps(fscal,dz22);
1895
1896             /* Update vectorial force */
1897             fix2             = _mm_add_ps(fix2,tx);
1898             fiy2             = _mm_add_ps(fiy2,ty);
1899             fiz2             = _mm_add_ps(fiz2,tz);
1900
1901             fjx2             = _mm_add_ps(fjx2,tx);
1902             fjy2             = _mm_add_ps(fjy2,ty);
1903             fjz2             = _mm_add_ps(fjz2,tz);
1904
1905             /**************************
1906              * CALCULATE INTERACTIONS *
1907              **************************/
1908
1909             r23              = _mm_mul_ps(rsq23,rinv23);
1910
1911             /* Calculate table index by multiplying r with table scale and truncate to integer */
1912             rt               = _mm_mul_ps(r23,vftabscale);
1913             vfitab           = _mm_cvttps_epi32(rt);
1914             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1915             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1916
1917             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1918             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1919             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1920             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1921             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1922             _MM_TRANSPOSE4_PS(Y,F,G,H);
1923             Heps             = _mm_mul_ps(vfeps,H);
1924             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1925             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1926             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1927
1928             fscal            = felec;
1929
1930             /* Calculate temporary vectorial force */
1931             tx               = _mm_mul_ps(fscal,dx23);
1932             ty               = _mm_mul_ps(fscal,dy23);
1933             tz               = _mm_mul_ps(fscal,dz23);
1934
1935             /* Update vectorial force */
1936             fix2             = _mm_add_ps(fix2,tx);
1937             fiy2             = _mm_add_ps(fiy2,ty);
1938             fiz2             = _mm_add_ps(fiz2,tz);
1939
1940             fjx3             = _mm_add_ps(fjx3,tx);
1941             fjy3             = _mm_add_ps(fjy3,ty);
1942             fjz3             = _mm_add_ps(fjz3,tz);
1943
1944             /**************************
1945              * CALCULATE INTERACTIONS *
1946              **************************/
1947
1948             r31              = _mm_mul_ps(rsq31,rinv31);
1949
1950             /* Calculate table index by multiplying r with table scale and truncate to integer */
1951             rt               = _mm_mul_ps(r31,vftabscale);
1952             vfitab           = _mm_cvttps_epi32(rt);
1953             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1954             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1955
1956             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1957             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1958             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1959             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1960             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1961             _MM_TRANSPOSE4_PS(Y,F,G,H);
1962             Heps             = _mm_mul_ps(vfeps,H);
1963             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1964             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1965             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1966
1967             fscal            = felec;
1968
1969             /* Calculate temporary vectorial force */
1970             tx               = _mm_mul_ps(fscal,dx31);
1971             ty               = _mm_mul_ps(fscal,dy31);
1972             tz               = _mm_mul_ps(fscal,dz31);
1973
1974             /* Update vectorial force */
1975             fix3             = _mm_add_ps(fix3,tx);
1976             fiy3             = _mm_add_ps(fiy3,ty);
1977             fiz3             = _mm_add_ps(fiz3,tz);
1978
1979             fjx1             = _mm_add_ps(fjx1,tx);
1980             fjy1             = _mm_add_ps(fjy1,ty);
1981             fjz1             = _mm_add_ps(fjz1,tz);
1982
1983             /**************************
1984              * CALCULATE INTERACTIONS *
1985              **************************/
1986
1987             r32              = _mm_mul_ps(rsq32,rinv32);
1988
1989             /* Calculate table index by multiplying r with table scale and truncate to integer */
1990             rt               = _mm_mul_ps(r32,vftabscale);
1991             vfitab           = _mm_cvttps_epi32(rt);
1992             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1993             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1994
1995             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1996             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1997             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1998             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1999             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2000             _MM_TRANSPOSE4_PS(Y,F,G,H);
2001             Heps             = _mm_mul_ps(vfeps,H);
2002             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2003             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2004             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2005
2006             fscal            = felec;
2007
2008             /* Calculate temporary vectorial force */
2009             tx               = _mm_mul_ps(fscal,dx32);
2010             ty               = _mm_mul_ps(fscal,dy32);
2011             tz               = _mm_mul_ps(fscal,dz32);
2012
2013             /* Update vectorial force */
2014             fix3             = _mm_add_ps(fix3,tx);
2015             fiy3             = _mm_add_ps(fiy3,ty);
2016             fiz3             = _mm_add_ps(fiz3,tz);
2017
2018             fjx2             = _mm_add_ps(fjx2,tx);
2019             fjy2             = _mm_add_ps(fjy2,ty);
2020             fjz2             = _mm_add_ps(fjz2,tz);
2021
2022             /**************************
2023              * CALCULATE INTERACTIONS *
2024              **************************/
2025
2026             r33              = _mm_mul_ps(rsq33,rinv33);
2027
2028             /* Calculate table index by multiplying r with table scale and truncate to integer */
2029             rt               = _mm_mul_ps(r33,vftabscale);
2030             vfitab           = _mm_cvttps_epi32(rt);
2031             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2032             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2033
2034             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2035             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2036             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2037             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2038             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2039             _MM_TRANSPOSE4_PS(Y,F,G,H);
2040             Heps             = _mm_mul_ps(vfeps,H);
2041             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2042             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2043             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2044
2045             fscal            = felec;
2046
2047             /* Calculate temporary vectorial force */
2048             tx               = _mm_mul_ps(fscal,dx33);
2049             ty               = _mm_mul_ps(fscal,dy33);
2050             tz               = _mm_mul_ps(fscal,dz33);
2051
2052             /* Update vectorial force */
2053             fix3             = _mm_add_ps(fix3,tx);
2054             fiy3             = _mm_add_ps(fiy3,ty);
2055             fiz3             = _mm_add_ps(fiz3,tz);
2056
2057             fjx3             = _mm_add_ps(fjx3,tx);
2058             fjy3             = _mm_add_ps(fjy3,ty);
2059             fjz3             = _mm_add_ps(fjz3,tz);
2060
2061             fjptrA             = f+j_coord_offsetA;
2062             fjptrB             = f+j_coord_offsetB;
2063             fjptrC             = f+j_coord_offsetC;
2064             fjptrD             = f+j_coord_offsetD;
2065
2066             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2067                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2068                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2069
2070             /* Inner loop uses 402 flops */
2071         }
2072
2073         if(jidx<j_index_end)
2074         {
2075
2076             /* Get j neighbor index, and coordinate index */
2077             jnrlistA         = jjnr[jidx];
2078             jnrlistB         = jjnr[jidx+1];
2079             jnrlistC         = jjnr[jidx+2];
2080             jnrlistD         = jjnr[jidx+3];
2081             /* Sign of each element will be negative for non-real atoms.
2082              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2083              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2084              */
2085             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2086             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2087             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2088             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2089             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2090             j_coord_offsetA  = DIM*jnrA;
2091             j_coord_offsetB  = DIM*jnrB;
2092             j_coord_offsetC  = DIM*jnrC;
2093             j_coord_offsetD  = DIM*jnrD;
2094
2095             /* load j atom coordinates */
2096             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2097                                               x+j_coord_offsetC,x+j_coord_offsetD,
2098                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2099                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2100
2101             /* Calculate displacement vector */
2102             dx00             = _mm_sub_ps(ix0,jx0);
2103             dy00             = _mm_sub_ps(iy0,jy0);
2104             dz00             = _mm_sub_ps(iz0,jz0);
2105             dx11             = _mm_sub_ps(ix1,jx1);
2106             dy11             = _mm_sub_ps(iy1,jy1);
2107             dz11             = _mm_sub_ps(iz1,jz1);
2108             dx12             = _mm_sub_ps(ix1,jx2);
2109             dy12             = _mm_sub_ps(iy1,jy2);
2110             dz12             = _mm_sub_ps(iz1,jz2);
2111             dx13             = _mm_sub_ps(ix1,jx3);
2112             dy13             = _mm_sub_ps(iy1,jy3);
2113             dz13             = _mm_sub_ps(iz1,jz3);
2114             dx21             = _mm_sub_ps(ix2,jx1);
2115             dy21             = _mm_sub_ps(iy2,jy1);
2116             dz21             = _mm_sub_ps(iz2,jz1);
2117             dx22             = _mm_sub_ps(ix2,jx2);
2118             dy22             = _mm_sub_ps(iy2,jy2);
2119             dz22             = _mm_sub_ps(iz2,jz2);
2120             dx23             = _mm_sub_ps(ix2,jx3);
2121             dy23             = _mm_sub_ps(iy2,jy3);
2122             dz23             = _mm_sub_ps(iz2,jz3);
2123             dx31             = _mm_sub_ps(ix3,jx1);
2124             dy31             = _mm_sub_ps(iy3,jy1);
2125             dz31             = _mm_sub_ps(iz3,jz1);
2126             dx32             = _mm_sub_ps(ix3,jx2);
2127             dy32             = _mm_sub_ps(iy3,jy2);
2128             dz32             = _mm_sub_ps(iz3,jz2);
2129             dx33             = _mm_sub_ps(ix3,jx3);
2130             dy33             = _mm_sub_ps(iy3,jy3);
2131             dz33             = _mm_sub_ps(iz3,jz3);
2132
2133             /* Calculate squared distance and things based on it */
2134             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2135             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2136             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2137             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2138             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2139             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2140             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2141             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2142             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2143             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2144
2145             rinv00           = gmx_mm_invsqrt_ps(rsq00);
2146             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2147             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2148             rinv13           = gmx_mm_invsqrt_ps(rsq13);
2149             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2150             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2151             rinv23           = gmx_mm_invsqrt_ps(rsq23);
2152             rinv31           = gmx_mm_invsqrt_ps(rsq31);
2153             rinv32           = gmx_mm_invsqrt_ps(rsq32);
2154             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2155
2156             fjx0             = _mm_setzero_ps();
2157             fjy0             = _mm_setzero_ps();
2158             fjz0             = _mm_setzero_ps();
2159             fjx1             = _mm_setzero_ps();
2160             fjy1             = _mm_setzero_ps();
2161             fjz1             = _mm_setzero_ps();
2162             fjx2             = _mm_setzero_ps();
2163             fjy2             = _mm_setzero_ps();
2164             fjz2             = _mm_setzero_ps();
2165             fjx3             = _mm_setzero_ps();
2166             fjy3             = _mm_setzero_ps();
2167             fjz3             = _mm_setzero_ps();
2168
2169             /**************************
2170              * CALCULATE INTERACTIONS *
2171              **************************/
2172
2173             r00              = _mm_mul_ps(rsq00,rinv00);
2174             r00              = _mm_andnot_ps(dummy_mask,r00);
2175
2176             /* Calculate table index by multiplying r with table scale and truncate to integer */
2177             rt               = _mm_mul_ps(r00,vftabscale);
2178             vfitab           = _mm_cvttps_epi32(rt);
2179             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2180             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2181
2182             /* CUBIC SPLINE TABLE DISPERSION */
2183             vfitab           = _mm_add_epi32(vfitab,ifour);
2184             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2185             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2186             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2187             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2188             _MM_TRANSPOSE4_PS(Y,F,G,H);
2189             Heps             = _mm_mul_ps(vfeps,H);
2190             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2191             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2192             fvdw6            = _mm_mul_ps(c6_00,FF);
2193
2194             /* CUBIC SPLINE TABLE REPULSION */
2195             vfitab           = _mm_add_epi32(vfitab,ifour);
2196             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2197             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2198             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2199             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2200             _MM_TRANSPOSE4_PS(Y,F,G,H);
2201             Heps             = _mm_mul_ps(vfeps,H);
2202             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2203             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2204             fvdw12           = _mm_mul_ps(c12_00,FF);
2205             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
2206
2207             fscal            = fvdw;
2208
2209             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2210
2211             /* Calculate temporary vectorial force */
2212             tx               = _mm_mul_ps(fscal,dx00);
2213             ty               = _mm_mul_ps(fscal,dy00);
2214             tz               = _mm_mul_ps(fscal,dz00);
2215
2216             /* Update vectorial force */
2217             fix0             = _mm_add_ps(fix0,tx);
2218             fiy0             = _mm_add_ps(fiy0,ty);
2219             fiz0             = _mm_add_ps(fiz0,tz);
2220
2221             fjx0             = _mm_add_ps(fjx0,tx);
2222             fjy0             = _mm_add_ps(fjy0,ty);
2223             fjz0             = _mm_add_ps(fjz0,tz);
2224
2225             /**************************
2226              * CALCULATE INTERACTIONS *
2227              **************************/
2228
2229             r11              = _mm_mul_ps(rsq11,rinv11);
2230             r11              = _mm_andnot_ps(dummy_mask,r11);
2231
2232             /* Calculate table index by multiplying r with table scale and truncate to integer */
2233             rt               = _mm_mul_ps(r11,vftabscale);
2234             vfitab           = _mm_cvttps_epi32(rt);
2235             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2236             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2237
2238             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2239             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2240             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2241             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2242             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2243             _MM_TRANSPOSE4_PS(Y,F,G,H);
2244             Heps             = _mm_mul_ps(vfeps,H);
2245             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2246             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2247             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2248
2249             fscal            = felec;
2250
2251             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2252
2253             /* Calculate temporary vectorial force */
2254             tx               = _mm_mul_ps(fscal,dx11);
2255             ty               = _mm_mul_ps(fscal,dy11);
2256             tz               = _mm_mul_ps(fscal,dz11);
2257
2258             /* Update vectorial force */
2259             fix1             = _mm_add_ps(fix1,tx);
2260             fiy1             = _mm_add_ps(fiy1,ty);
2261             fiz1             = _mm_add_ps(fiz1,tz);
2262
2263             fjx1             = _mm_add_ps(fjx1,tx);
2264             fjy1             = _mm_add_ps(fjy1,ty);
2265             fjz1             = _mm_add_ps(fjz1,tz);
2266
2267             /**************************
2268              * CALCULATE INTERACTIONS *
2269              **************************/
2270
2271             r12              = _mm_mul_ps(rsq12,rinv12);
2272             r12              = _mm_andnot_ps(dummy_mask,r12);
2273
2274             /* Calculate table index by multiplying r with table scale and truncate to integer */
2275             rt               = _mm_mul_ps(r12,vftabscale);
2276             vfitab           = _mm_cvttps_epi32(rt);
2277             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2278             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2279
2280             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2281             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2282             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2283             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2284             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2285             _MM_TRANSPOSE4_PS(Y,F,G,H);
2286             Heps             = _mm_mul_ps(vfeps,H);
2287             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2288             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2289             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2290
2291             fscal            = felec;
2292
2293             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2294
2295             /* Calculate temporary vectorial force */
2296             tx               = _mm_mul_ps(fscal,dx12);
2297             ty               = _mm_mul_ps(fscal,dy12);
2298             tz               = _mm_mul_ps(fscal,dz12);
2299
2300             /* Update vectorial force */
2301             fix1             = _mm_add_ps(fix1,tx);
2302             fiy1             = _mm_add_ps(fiy1,ty);
2303             fiz1             = _mm_add_ps(fiz1,tz);
2304
2305             fjx2             = _mm_add_ps(fjx2,tx);
2306             fjy2             = _mm_add_ps(fjy2,ty);
2307             fjz2             = _mm_add_ps(fjz2,tz);
2308
2309             /**************************
2310              * CALCULATE INTERACTIONS *
2311              **************************/
2312
2313             r13              = _mm_mul_ps(rsq13,rinv13);
2314             r13              = _mm_andnot_ps(dummy_mask,r13);
2315
2316             /* Calculate table index by multiplying r with table scale and truncate to integer */
2317             rt               = _mm_mul_ps(r13,vftabscale);
2318             vfitab           = _mm_cvttps_epi32(rt);
2319             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2320             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2321
2322             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2323             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2324             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2325             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2326             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2327             _MM_TRANSPOSE4_PS(Y,F,G,H);
2328             Heps             = _mm_mul_ps(vfeps,H);
2329             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2330             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2331             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2332
2333             fscal            = felec;
2334
2335             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2336
2337             /* Calculate temporary vectorial force */
2338             tx               = _mm_mul_ps(fscal,dx13);
2339             ty               = _mm_mul_ps(fscal,dy13);
2340             tz               = _mm_mul_ps(fscal,dz13);
2341
2342             /* Update vectorial force */
2343             fix1             = _mm_add_ps(fix1,tx);
2344             fiy1             = _mm_add_ps(fiy1,ty);
2345             fiz1             = _mm_add_ps(fiz1,tz);
2346
2347             fjx3             = _mm_add_ps(fjx3,tx);
2348             fjy3             = _mm_add_ps(fjy3,ty);
2349             fjz3             = _mm_add_ps(fjz3,tz);
2350
2351             /**************************
2352              * CALCULATE INTERACTIONS *
2353              **************************/
2354
2355             r21              = _mm_mul_ps(rsq21,rinv21);
2356             r21              = _mm_andnot_ps(dummy_mask,r21);
2357
2358             /* Calculate table index by multiplying r with table scale and truncate to integer */
2359             rt               = _mm_mul_ps(r21,vftabscale);
2360             vfitab           = _mm_cvttps_epi32(rt);
2361             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2362             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2363
2364             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2365             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2366             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2367             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2368             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2369             _MM_TRANSPOSE4_PS(Y,F,G,H);
2370             Heps             = _mm_mul_ps(vfeps,H);
2371             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2372             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2373             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2374
2375             fscal            = felec;
2376
2377             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2378
2379             /* Calculate temporary vectorial force */
2380             tx               = _mm_mul_ps(fscal,dx21);
2381             ty               = _mm_mul_ps(fscal,dy21);
2382             tz               = _mm_mul_ps(fscal,dz21);
2383
2384             /* Update vectorial force */
2385             fix2             = _mm_add_ps(fix2,tx);
2386             fiy2             = _mm_add_ps(fiy2,ty);
2387             fiz2             = _mm_add_ps(fiz2,tz);
2388
2389             fjx1             = _mm_add_ps(fjx1,tx);
2390             fjy1             = _mm_add_ps(fjy1,ty);
2391             fjz1             = _mm_add_ps(fjz1,tz);
2392
2393             /**************************
2394              * CALCULATE INTERACTIONS *
2395              **************************/
2396
2397             r22              = _mm_mul_ps(rsq22,rinv22);
2398             r22              = _mm_andnot_ps(dummy_mask,r22);
2399
2400             /* Calculate table index by multiplying r with table scale and truncate to integer */
2401             rt               = _mm_mul_ps(r22,vftabscale);
2402             vfitab           = _mm_cvttps_epi32(rt);
2403             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2404             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2405
2406             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2407             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2408             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2409             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2410             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2411             _MM_TRANSPOSE4_PS(Y,F,G,H);
2412             Heps             = _mm_mul_ps(vfeps,H);
2413             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2414             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2415             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2416
2417             fscal            = felec;
2418
2419             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2420
2421             /* Calculate temporary vectorial force */
2422             tx               = _mm_mul_ps(fscal,dx22);
2423             ty               = _mm_mul_ps(fscal,dy22);
2424             tz               = _mm_mul_ps(fscal,dz22);
2425
2426             /* Update vectorial force */
2427             fix2             = _mm_add_ps(fix2,tx);
2428             fiy2             = _mm_add_ps(fiy2,ty);
2429             fiz2             = _mm_add_ps(fiz2,tz);
2430
2431             fjx2             = _mm_add_ps(fjx2,tx);
2432             fjy2             = _mm_add_ps(fjy2,ty);
2433             fjz2             = _mm_add_ps(fjz2,tz);
2434
2435             /**************************
2436              * CALCULATE INTERACTIONS *
2437              **************************/
2438
2439             r23              = _mm_mul_ps(rsq23,rinv23);
2440             r23              = _mm_andnot_ps(dummy_mask,r23);
2441
2442             /* Calculate table index by multiplying r with table scale and truncate to integer */
2443             rt               = _mm_mul_ps(r23,vftabscale);
2444             vfitab           = _mm_cvttps_epi32(rt);
2445             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2446             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2447
2448             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2449             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2450             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2451             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2452             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2453             _MM_TRANSPOSE4_PS(Y,F,G,H);
2454             Heps             = _mm_mul_ps(vfeps,H);
2455             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2456             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2457             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2458
2459             fscal            = felec;
2460
2461             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2462
2463             /* Calculate temporary vectorial force */
2464             tx               = _mm_mul_ps(fscal,dx23);
2465             ty               = _mm_mul_ps(fscal,dy23);
2466             tz               = _mm_mul_ps(fscal,dz23);
2467
2468             /* Update vectorial force */
2469             fix2             = _mm_add_ps(fix2,tx);
2470             fiy2             = _mm_add_ps(fiy2,ty);
2471             fiz2             = _mm_add_ps(fiz2,tz);
2472
2473             fjx3             = _mm_add_ps(fjx3,tx);
2474             fjy3             = _mm_add_ps(fjy3,ty);
2475             fjz3             = _mm_add_ps(fjz3,tz);
2476
2477             /**************************
2478              * CALCULATE INTERACTIONS *
2479              **************************/
2480
2481             r31              = _mm_mul_ps(rsq31,rinv31);
2482             r31              = _mm_andnot_ps(dummy_mask,r31);
2483
2484             /* Calculate table index by multiplying r with table scale and truncate to integer */
2485             rt               = _mm_mul_ps(r31,vftabscale);
2486             vfitab           = _mm_cvttps_epi32(rt);
2487             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2488             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2489
2490             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2491             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2492             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2493             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2494             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2495             _MM_TRANSPOSE4_PS(Y,F,G,H);
2496             Heps             = _mm_mul_ps(vfeps,H);
2497             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2498             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2499             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2500
2501             fscal            = felec;
2502
2503             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2504
2505             /* Calculate temporary vectorial force */
2506             tx               = _mm_mul_ps(fscal,dx31);
2507             ty               = _mm_mul_ps(fscal,dy31);
2508             tz               = _mm_mul_ps(fscal,dz31);
2509
2510             /* Update vectorial force */
2511             fix3             = _mm_add_ps(fix3,tx);
2512             fiy3             = _mm_add_ps(fiy3,ty);
2513             fiz3             = _mm_add_ps(fiz3,tz);
2514
2515             fjx1             = _mm_add_ps(fjx1,tx);
2516             fjy1             = _mm_add_ps(fjy1,ty);
2517             fjz1             = _mm_add_ps(fjz1,tz);
2518
2519             /**************************
2520              * CALCULATE INTERACTIONS *
2521              **************************/
2522
2523             r32              = _mm_mul_ps(rsq32,rinv32);
2524             r32              = _mm_andnot_ps(dummy_mask,r32);
2525
2526             /* Calculate table index by multiplying r with table scale and truncate to integer */
2527             rt               = _mm_mul_ps(r32,vftabscale);
2528             vfitab           = _mm_cvttps_epi32(rt);
2529             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2530             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2531
2532             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2533             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2534             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2535             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2536             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2537             _MM_TRANSPOSE4_PS(Y,F,G,H);
2538             Heps             = _mm_mul_ps(vfeps,H);
2539             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2540             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2541             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2542
2543             fscal            = felec;
2544
2545             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2546
2547             /* Calculate temporary vectorial force */
2548             tx               = _mm_mul_ps(fscal,dx32);
2549             ty               = _mm_mul_ps(fscal,dy32);
2550             tz               = _mm_mul_ps(fscal,dz32);
2551
2552             /* Update vectorial force */
2553             fix3             = _mm_add_ps(fix3,tx);
2554             fiy3             = _mm_add_ps(fiy3,ty);
2555             fiz3             = _mm_add_ps(fiz3,tz);
2556
2557             fjx2             = _mm_add_ps(fjx2,tx);
2558             fjy2             = _mm_add_ps(fjy2,ty);
2559             fjz2             = _mm_add_ps(fjz2,tz);
2560
2561             /**************************
2562              * CALCULATE INTERACTIONS *
2563              **************************/
2564
2565             r33              = _mm_mul_ps(rsq33,rinv33);
2566             r33              = _mm_andnot_ps(dummy_mask,r33);
2567
2568             /* Calculate table index by multiplying r with table scale and truncate to integer */
2569             rt               = _mm_mul_ps(r33,vftabscale);
2570             vfitab           = _mm_cvttps_epi32(rt);
2571             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2572             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2573
2574             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2575             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2576             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2577             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2578             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2579             _MM_TRANSPOSE4_PS(Y,F,G,H);
2580             Heps             = _mm_mul_ps(vfeps,H);
2581             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2582             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2583             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2584
2585             fscal            = felec;
2586
2587             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2588
2589             /* Calculate temporary vectorial force */
2590             tx               = _mm_mul_ps(fscal,dx33);
2591             ty               = _mm_mul_ps(fscal,dy33);
2592             tz               = _mm_mul_ps(fscal,dz33);
2593
2594             /* Update vectorial force */
2595             fix3             = _mm_add_ps(fix3,tx);
2596             fiy3             = _mm_add_ps(fiy3,ty);
2597             fiz3             = _mm_add_ps(fiz3,tz);
2598
2599             fjx3             = _mm_add_ps(fjx3,tx);
2600             fjy3             = _mm_add_ps(fjy3,ty);
2601             fjz3             = _mm_add_ps(fjz3,tz);
2602
2603             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2604             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2605             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2606             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2607
2608             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2609                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2610                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2611
2612             /* Inner loop uses 412 flops */
2613         }
2614
2615         /* End of innermost loop */
2616
2617         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2618                                               f+i_coord_offset,fshift+i_shift_offset);
2619
2620         /* Increment number of inner iterations */
2621         inneriter                  += j_index_end - j_index_start;
2622
2623         /* Outer loop uses 24 flops */
2624     }
2625
2626     /* Increment number of outer iterations */
2627     outeriter        += nri;
2628
2629     /* Update outer/inner flops */
2630
2631     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412);
2632 }