src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse2_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128i          vfitab;
 104     __m128i          ifour       = _mm_set1_epi32(4);
 105     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 106     real             *vftab;
 107     __m128           dummy_mask,cutoff_mask;
 108     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 109     __m128           one     = _mm_set1_ps(1.0);
 110     __m128           two     = _mm_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 134     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 135     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     jq1              = _mm_set1_ps(charge[inr+1]);
 139     jq2              = _mm_set1_ps(charge[inr+2]);
 140     jq3              = _mm_set1_ps(charge[inr+3]);
 141     vdwjidx0A        = 2*vdwtype[inr+0];
 142     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 143     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 144     qq11             = _mm_mul_ps(iq1,jq1);
 145     qq12             = _mm_mul_ps(iq1,jq2);
 146     qq13             = _mm_mul_ps(iq1,jq3);
 147     qq21             = _mm_mul_ps(iq2,jq1);
 148     qq22             = _mm_mul_ps(iq2,jq2);
 149     qq23             = _mm_mul_ps(iq2,jq3);
 150     qq31             = _mm_mul_ps(iq3,jq1);
 151     qq32             = _mm_mul_ps(iq3,jq2);
 152     qq33             = _mm_mul_ps(iq3,jq3);
 153
 154     /* Avoid stupid compiler warnings */
 155     jnrA = jnrB = jnrC = jnrD = 0;
 156     j_coord_offsetA = 0;
 157     j_coord_offsetB = 0;
 158     j_coord_offsetC = 0;
 159     j_coord_offsetD = 0;
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     for(iidx=0;iidx<4*DIM;iidx++)
 165     {
 166         scratch[iidx] = 0.0;
 167     }
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 186
 187         fix0             = _mm_setzero_ps();
 188         fiy0             = _mm_setzero_ps();
 189         fiz0             = _mm_setzero_ps();
 190         fix1             = _mm_setzero_ps();
 191         fiy1             = _mm_setzero_ps();
 192         fiz1             = _mm_setzero_ps();
 193         fix2             = _mm_setzero_ps();
 194         fiy2             = _mm_setzero_ps();
 195         fiz2             = _mm_setzero_ps();
 196         fix3             = _mm_setzero_ps();
 197         fiy3             = _mm_setzero_ps();
 198         fiz3             = _mm_setzero_ps();
 199
 200         /* Reset potential sums */
 201         velecsum         = _mm_setzero_ps();
 202         vvdwsum          = _mm_setzero_ps();
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 206         {
 207
 208             /* Get j neighbor index, and coordinate index */
 209             jnrA             = jjnr[jidx];
 210             jnrB             = jjnr[jidx+1];
 211             jnrC             = jjnr[jidx+2];
 212             jnrD             = jjnr[jidx+3];
 213             j_coord_offsetA  = DIM*jnrA;
 214             j_coord_offsetB  = DIM*jnrB;
 215             j_coord_offsetC  = DIM*jnrC;
 216             j_coord_offsetD  = DIM*jnrD;
 217
 218             /* load j atom coordinates */
 219             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 220                                               x+j_coord_offsetC,x+j_coord_offsetD,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 222                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _mm_sub_ps(ix0,jx0);
 226             dy00             = _mm_sub_ps(iy0,jy0);
 227             dz00             = _mm_sub_ps(iz0,jz0);
 228             dx11             = _mm_sub_ps(ix1,jx1);
 229             dy11             = _mm_sub_ps(iy1,jy1);
 230             dz11             = _mm_sub_ps(iz1,jz1);
 231             dx12             = _mm_sub_ps(ix1,jx2);
 232             dy12             = _mm_sub_ps(iy1,jy2);
 233             dz12             = _mm_sub_ps(iz1,jz2);
 234             dx13             = _mm_sub_ps(ix1,jx3);
 235             dy13             = _mm_sub_ps(iy1,jy3);
 236             dz13             = _mm_sub_ps(iz1,jz3);
 237             dx21             = _mm_sub_ps(ix2,jx1);
 238             dy21             = _mm_sub_ps(iy2,jy1);
 239             dz21             = _mm_sub_ps(iz2,jz1);
 240             dx22             = _mm_sub_ps(ix2,jx2);
 241             dy22             = _mm_sub_ps(iy2,jy2);
 242             dz22             = _mm_sub_ps(iz2,jz2);
 243             dx23             = _mm_sub_ps(ix2,jx3);
 244             dy23             = _mm_sub_ps(iy2,jy3);
 245             dz23             = _mm_sub_ps(iz2,jz3);
 246             dx31             = _mm_sub_ps(ix3,jx1);
 247             dy31             = _mm_sub_ps(iy3,jy1);
 248             dz31             = _mm_sub_ps(iz3,jz1);
 249             dx32             = _mm_sub_ps(ix3,jx2);
 250             dy32             = _mm_sub_ps(iy3,jy2);
 251             dz32             = _mm_sub_ps(iz3,jz2);
 252             dx33             = _mm_sub_ps(ix3,jx3);
 253             dy33             = _mm_sub_ps(iy3,jy3);
 254             dz33             = _mm_sub_ps(iz3,jz3);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 258             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 259             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 260             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 261             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 262             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 263             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 264             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 265             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 266             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 267
 268             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 269             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 270             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 271             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 272             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 273             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 274             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 275             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 276             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 277             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 278
 279             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 280             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 281             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 282             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 283             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 284             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 285             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 286             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 287             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 288
 289             fjx0             = _mm_setzero_ps();
 290             fjy0             = _mm_setzero_ps();
 291             fjz0             = _mm_setzero_ps();
 292             fjx1             = _mm_setzero_ps();
 293             fjy1             = _mm_setzero_ps();
 294             fjz1             = _mm_setzero_ps();
 295             fjx2             = _mm_setzero_ps();
 296             fjy2             = _mm_setzero_ps();
 297             fjz2             = _mm_setzero_ps();
 298             fjx3             = _mm_setzero_ps();
 299             fjy3             = _mm_setzero_ps();
 300             fjz3             = _mm_setzero_ps();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r00              = _mm_mul_ps(rsq00,rinv00);
 307
 308             /* Calculate table index by multiplying r with table scale and truncate to integer */
 309             rt               = _mm_mul_ps(r00,vftabscale);
 310             vfitab           = _mm_cvttps_epi32(rt);
 311             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 312             vfitab           = _mm_slli_epi32(vfitab,3);
 313
 314             /* CUBIC SPLINE TABLE DISPERSION */
 315             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 316             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 317             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 318             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 319             _MM_TRANSPOSE4_PS(Y,F,G,H);
 320             Heps             = _mm_mul_ps(vfeps,H);
 321             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 322             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 323             vvdw6            = _mm_mul_ps(c6_00,VV);
 324             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 325             fvdw6            = _mm_mul_ps(c6_00,FF);
 326
 327             /* CUBIC SPLINE TABLE REPULSION */
 328             vfitab           = _mm_add_epi32(vfitab,ifour);
 329             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 330             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 331             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 332             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 333             _MM_TRANSPOSE4_PS(Y,F,G,H);
 334             Heps             = _mm_mul_ps(vfeps,H);
 335             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 336             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 337             vvdw12           = _mm_mul_ps(c12_00,VV);
 338             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 339             fvdw12           = _mm_mul_ps(c12_00,FF);
 340             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 341             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 345
 346             fscal            = fvdw;
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm_mul_ps(fscal,dx00);
 350             ty               = _mm_mul_ps(fscal,dy00);
 351             tz               = _mm_mul_ps(fscal,dz00);
 352
 353             /* Update vectorial force */
 354             fix0             = _mm_add_ps(fix0,tx);
 355             fiy0             = _mm_add_ps(fiy0,ty);
 356             fiz0             = _mm_add_ps(fiz0,tz);
 357
 358             fjx0             = _mm_add_ps(fjx0,tx);
 359             fjy0             = _mm_add_ps(fjy0,ty);
 360             fjz0             = _mm_add_ps(fjz0,tz);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             /* COULOMB ELECTROSTATICS */
 367             velec            = _mm_mul_ps(qq11,rinv11);
 368             felec            = _mm_mul_ps(velec,rinvsq11);
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _mm_add_ps(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375             /* Calculate temporary vectorial force */
 376             tx               = _mm_mul_ps(fscal,dx11);
 377             ty               = _mm_mul_ps(fscal,dy11);
 378             tz               = _mm_mul_ps(fscal,dz11);
 379
 380             /* Update vectorial force */
 381             fix1             = _mm_add_ps(fix1,tx);
 382             fiy1             = _mm_add_ps(fiy1,ty);
 383             fiz1             = _mm_add_ps(fiz1,tz);
 384
 385             fjx1             = _mm_add_ps(fjx1,tx);
 386             fjy1             = _mm_add_ps(fjy1,ty);
 387             fjz1             = _mm_add_ps(fjz1,tz);
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             /* COULOMB ELECTROSTATICS */
 394             velec            = _mm_mul_ps(qq12,rinv12);
 395             felec            = _mm_mul_ps(velec,rinvsq12);
 396
 397             /* Update potential sum for this i atom from the interaction with this j atom. */
 398             velecsum         = _mm_add_ps(velecsum,velec);
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = _mm_mul_ps(fscal,dx12);
 404             ty               = _mm_mul_ps(fscal,dy12);
 405             tz               = _mm_mul_ps(fscal,dz12);
 406
 407             /* Update vectorial force */
 408             fix1             = _mm_add_ps(fix1,tx);
 409             fiy1             = _mm_add_ps(fiy1,ty);
 410             fiz1             = _mm_add_ps(fiz1,tz);
 411
 412             fjx2             = _mm_add_ps(fjx2,tx);
 413             fjy2             = _mm_add_ps(fjy2,ty);
 414             fjz2             = _mm_add_ps(fjz2,tz);
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             /* COULOMB ELECTROSTATICS */
 421             velec            = _mm_mul_ps(qq13,rinv13);
 422             felec            = _mm_mul_ps(velec,rinvsq13);
 423
 424             /* Update potential sum for this i atom from the interaction with this j atom. */
 425             velecsum         = _mm_add_ps(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = _mm_mul_ps(fscal,dx13);
 431             ty               = _mm_mul_ps(fscal,dy13);
 432             tz               = _mm_mul_ps(fscal,dz13);
 433
 434             /* Update vectorial force */
 435             fix1             = _mm_add_ps(fix1,tx);
 436             fiy1             = _mm_add_ps(fiy1,ty);
 437             fiz1             = _mm_add_ps(fiz1,tz);
 438
 439             fjx3             = _mm_add_ps(fjx3,tx);
 440             fjy3             = _mm_add_ps(fjy3,ty);
 441             fjz3             = _mm_add_ps(fjz3,tz);
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* COULOMB ELECTROSTATICS */
 448             velec            = _mm_mul_ps(qq21,rinv21);
 449             felec            = _mm_mul_ps(velec,rinvsq21);
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velecsum         = _mm_add_ps(velecsum,velec);
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm_mul_ps(fscal,dx21);
 458             ty               = _mm_mul_ps(fscal,dy21);
 459             tz               = _mm_mul_ps(fscal,dz21);
 460
 461             /* Update vectorial force */
 462             fix2             = _mm_add_ps(fix2,tx);
 463             fiy2             = _mm_add_ps(fiy2,ty);
 464             fiz2             = _mm_add_ps(fiz2,tz);
 465
 466             fjx1             = _mm_add_ps(fjx1,tx);
 467             fjy1             = _mm_add_ps(fjy1,ty);
 468             fjz1             = _mm_add_ps(fjz1,tz);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* COULOMB ELECTROSTATICS */
 475             velec            = _mm_mul_ps(qq22,rinv22);
 476             felec            = _mm_mul_ps(velec,rinvsq22);
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm_add_ps(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm_mul_ps(fscal,dx22);
 485             ty               = _mm_mul_ps(fscal,dy22);
 486             tz               = _mm_mul_ps(fscal,dz22);
 487
 488             /* Update vectorial force */
 489             fix2             = _mm_add_ps(fix2,tx);
 490             fiy2             = _mm_add_ps(fiy2,ty);
 491             fiz2             = _mm_add_ps(fiz2,tz);
 492
 493             fjx2             = _mm_add_ps(fjx2,tx);
 494             fjy2             = _mm_add_ps(fjy2,ty);
 495             fjz2             = _mm_add_ps(fjz2,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* COULOMB ELECTROSTATICS */
 502             velec            = _mm_mul_ps(qq23,rinv23);
 503             felec            = _mm_mul_ps(velec,rinvsq23);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velecsum         = _mm_add_ps(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm_mul_ps(fscal,dx23);
 512             ty               = _mm_mul_ps(fscal,dy23);
 513             tz               = _mm_mul_ps(fscal,dz23);
 514
 515             /* Update vectorial force */
 516             fix2             = _mm_add_ps(fix2,tx);
 517             fiy2             = _mm_add_ps(fiy2,ty);
 518             fiz2             = _mm_add_ps(fiz2,tz);
 519
 520             fjx3             = _mm_add_ps(fjx3,tx);
 521             fjy3             = _mm_add_ps(fjy3,ty);
 522             fjz3             = _mm_add_ps(fjz3,tz);
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* COULOMB ELECTROSTATICS */
 529             velec            = _mm_mul_ps(qq31,rinv31);
 530             felec            = _mm_mul_ps(velec,rinvsq31);
 531
 532             /* Update potential sum for this i atom from the interaction with this j atom. */
 533             velecsum         = _mm_add_ps(velecsum,velec);
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = _mm_mul_ps(fscal,dx31);
 539             ty               = _mm_mul_ps(fscal,dy31);
 540             tz               = _mm_mul_ps(fscal,dz31);
 541
 542             /* Update vectorial force */
 543             fix3             = _mm_add_ps(fix3,tx);
 544             fiy3             = _mm_add_ps(fiy3,ty);
 545             fiz3             = _mm_add_ps(fiz3,tz);
 546
 547             fjx1             = _mm_add_ps(fjx1,tx);
 548             fjy1             = _mm_add_ps(fjy1,ty);
 549             fjz1             = _mm_add_ps(fjz1,tz);
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             /* COULOMB ELECTROSTATICS */
 556             velec            = _mm_mul_ps(qq32,rinv32);
 557             felec            = _mm_mul_ps(velec,rinvsq32);
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velecsum         = _mm_add_ps(velecsum,velec);
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = _mm_mul_ps(fscal,dx32);
 566             ty               = _mm_mul_ps(fscal,dy32);
 567             tz               = _mm_mul_ps(fscal,dz32);
 568
 569             /* Update vectorial force */
 570             fix3             = _mm_add_ps(fix3,tx);
 571             fiy3             = _mm_add_ps(fiy3,ty);
 572             fiz3             = _mm_add_ps(fiz3,tz);
 573
 574             fjx2             = _mm_add_ps(fjx2,tx);
 575             fjy2             = _mm_add_ps(fjy2,ty);
 576             fjz2             = _mm_add_ps(fjz2,tz);
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             /* COULOMB ELECTROSTATICS */
 583             velec            = _mm_mul_ps(qq33,rinv33);
 584             felec            = _mm_mul_ps(velec,rinvsq33);
 585
 586             /* Update potential sum for this i atom from the interaction with this j atom. */
 587             velecsum         = _mm_add_ps(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = _mm_mul_ps(fscal,dx33);
 593             ty               = _mm_mul_ps(fscal,dy33);
 594             tz               = _mm_mul_ps(fscal,dz33);
 595
 596             /* Update vectorial force */
 597             fix3             = _mm_add_ps(fix3,tx);
 598             fiy3             = _mm_add_ps(fiy3,ty);
 599             fiz3             = _mm_add_ps(fiz3,tz);
 600
 601             fjx3             = _mm_add_ps(fjx3,tx);
 602             fjy3             = _mm_add_ps(fjy3,ty);
 603             fjz3             = _mm_add_ps(fjz3,tz);
 604
 605             fjptrA             = f+j_coord_offsetA;
 606             fjptrB             = f+j_coord_offsetB;
 607             fjptrC             = f+j_coord_offsetC;
 608             fjptrD             = f+j_coord_offsetD;
 609
 610             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 611                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 612                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 613
 614             /* Inner loop uses 311 flops */
 615         }
 616
 617         if(jidx<j_index_end)
 618         {
 619
 620             /* Get j neighbor index, and coordinate index */
 621             jnrlistA         = jjnr[jidx];
 622             jnrlistB         = jjnr[jidx+1];
 623             jnrlistC         = jjnr[jidx+2];
 624             jnrlistD         = jjnr[jidx+3];
 625             /* Sign of each element will be negative for non-real atoms.
 626              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 627              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 628              */
 629             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 630             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 631             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 632             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 633             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 634             j_coord_offsetA  = DIM*jnrA;
 635             j_coord_offsetB  = DIM*jnrB;
 636             j_coord_offsetC  = DIM*jnrC;
 637             j_coord_offsetD  = DIM*jnrD;
 638
 639             /* load j atom coordinates */
 640             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 641                                               x+j_coord_offsetC,x+j_coord_offsetD,
 642                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 643                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 644
 645             /* Calculate displacement vector */
 646             dx00             = _mm_sub_ps(ix0,jx0);
 647             dy00             = _mm_sub_ps(iy0,jy0);
 648             dz00             = _mm_sub_ps(iz0,jz0);
 649             dx11             = _mm_sub_ps(ix1,jx1);
 650             dy11             = _mm_sub_ps(iy1,jy1);
 651             dz11             = _mm_sub_ps(iz1,jz1);
 652             dx12             = _mm_sub_ps(ix1,jx2);
 653             dy12             = _mm_sub_ps(iy1,jy2);
 654             dz12             = _mm_sub_ps(iz1,jz2);
 655             dx13             = _mm_sub_ps(ix1,jx3);
 656             dy13             = _mm_sub_ps(iy1,jy3);
 657             dz13             = _mm_sub_ps(iz1,jz3);
 658             dx21             = _mm_sub_ps(ix2,jx1);
 659             dy21             = _mm_sub_ps(iy2,jy1);
 660             dz21             = _mm_sub_ps(iz2,jz1);
 661             dx22             = _mm_sub_ps(ix2,jx2);
 662             dy22             = _mm_sub_ps(iy2,jy2);
 663             dz22             = _mm_sub_ps(iz2,jz2);
 664             dx23             = _mm_sub_ps(ix2,jx3);
 665             dy23             = _mm_sub_ps(iy2,jy3);
 666             dz23             = _mm_sub_ps(iz2,jz3);
 667             dx31             = _mm_sub_ps(ix3,jx1);
 668             dy31             = _mm_sub_ps(iy3,jy1);
 669             dz31             = _mm_sub_ps(iz3,jz1);
 670             dx32             = _mm_sub_ps(ix3,jx2);
 671             dy32             = _mm_sub_ps(iy3,jy2);
 672             dz32             = _mm_sub_ps(iz3,jz2);
 673             dx33             = _mm_sub_ps(ix3,jx3);
 674             dy33             = _mm_sub_ps(iy3,jy3);
 675             dz33             = _mm_sub_ps(iz3,jz3);
 676
 677             /* Calculate squared distance and things based on it */
 678             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 679             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 680             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 681             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 682             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 683             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 684             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 685             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 686             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 687             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 688
 689             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 690             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 691             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 692             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 693             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 694             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 695             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 696             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 697             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 698             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 699
 700             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 701             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 702             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 703             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 704             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 705             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 706             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 707             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 708             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 709
 710             fjx0             = _mm_setzero_ps();
 711             fjy0             = _mm_setzero_ps();
 712             fjz0             = _mm_setzero_ps();
 713             fjx1             = _mm_setzero_ps();
 714             fjy1             = _mm_setzero_ps();
 715             fjz1             = _mm_setzero_ps();
 716             fjx2             = _mm_setzero_ps();
 717             fjy2             = _mm_setzero_ps();
 718             fjz2             = _mm_setzero_ps();
 719             fjx3             = _mm_setzero_ps();
 720             fjy3             = _mm_setzero_ps();
 721             fjz3             = _mm_setzero_ps();
 722
 723             /**************************
 724              * CALCULATE INTERACTIONS *
 725              **************************/
 726
 727             r00              = _mm_mul_ps(rsq00,rinv00);
 728             r00              = _mm_andnot_ps(dummy_mask,r00);
 729
 730             /* Calculate table index by multiplying r with table scale and truncate to integer */
 731             rt               = _mm_mul_ps(r00,vftabscale);
 732             vfitab           = _mm_cvttps_epi32(rt);
 733             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 734             vfitab           = _mm_slli_epi32(vfitab,3);
 735
 736             /* CUBIC SPLINE TABLE DISPERSION */
 737             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 738             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 739             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 740             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 741             _MM_TRANSPOSE4_PS(Y,F,G,H);
 742             Heps             = _mm_mul_ps(vfeps,H);
 743             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 744             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 745             vvdw6            = _mm_mul_ps(c6_00,VV);
 746             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 747             fvdw6            = _mm_mul_ps(c6_00,FF);
 748
 749             /* CUBIC SPLINE TABLE REPULSION */
 750             vfitab           = _mm_add_epi32(vfitab,ifour);
 751             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 752             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 753             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 754             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 755             _MM_TRANSPOSE4_PS(Y,F,G,H);
 756             Heps             = _mm_mul_ps(vfeps,H);
 757             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 758             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 759             vvdw12           = _mm_mul_ps(c12_00,VV);
 760             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 761             fvdw12           = _mm_mul_ps(c12_00,FF);
 762             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 763             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 767             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 768
 769             fscal            = fvdw;
 770
 771             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 772
 773             /* Calculate temporary vectorial force */
 774             tx               = _mm_mul_ps(fscal,dx00);
 775             ty               = _mm_mul_ps(fscal,dy00);
 776             tz               = _mm_mul_ps(fscal,dz00);
 777
 778             /* Update vectorial force */
 779             fix0             = _mm_add_ps(fix0,tx);
 780             fiy0             = _mm_add_ps(fiy0,ty);
 781             fiz0             = _mm_add_ps(fiz0,tz);
 782
 783             fjx0             = _mm_add_ps(fjx0,tx);
 784             fjy0             = _mm_add_ps(fjy0,ty);
 785             fjz0             = _mm_add_ps(fjz0,tz);
 786
 787             /**************************
 788              * CALCULATE INTERACTIONS *
 789              **************************/
 790
 791             /* COULOMB ELECTROSTATICS */
 792             velec            = _mm_mul_ps(qq11,rinv11);
 793             felec            = _mm_mul_ps(velec,rinvsq11);
 794
 795             /* Update potential sum for this i atom from the interaction with this j atom. */
 796             velec            = _mm_andnot_ps(dummy_mask,velec);
 797             velecsum         = _mm_add_ps(velecsum,velec);
 798
 799             fscal            = felec;
 800
 801             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = _mm_mul_ps(fscal,dx11);
 805             ty               = _mm_mul_ps(fscal,dy11);
 806             tz               = _mm_mul_ps(fscal,dz11);
 807
 808             /* Update vectorial force */
 809             fix1             = _mm_add_ps(fix1,tx);
 810             fiy1             = _mm_add_ps(fiy1,ty);
 811             fiz1             = _mm_add_ps(fiz1,tz);
 812
 813             fjx1             = _mm_add_ps(fjx1,tx);
 814             fjy1             = _mm_add_ps(fjy1,ty);
 815             fjz1             = _mm_add_ps(fjz1,tz);
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             /* COULOMB ELECTROSTATICS */
 822             velec            = _mm_mul_ps(qq12,rinv12);
 823             felec            = _mm_mul_ps(velec,rinvsq12);
 824
 825             /* Update potential sum for this i atom from the interaction with this j atom. */
 826             velec            = _mm_andnot_ps(dummy_mask,velec);
 827             velecsum         = _mm_add_ps(velecsum,velec);
 828
 829             fscal            = felec;
 830
 831             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = _mm_mul_ps(fscal,dx12);
 835             ty               = _mm_mul_ps(fscal,dy12);
 836             tz               = _mm_mul_ps(fscal,dz12);
 837
 838             /* Update vectorial force */
 839             fix1             = _mm_add_ps(fix1,tx);
 840             fiy1             = _mm_add_ps(fiy1,ty);
 841             fiz1             = _mm_add_ps(fiz1,tz);
 842
 843             fjx2             = _mm_add_ps(fjx2,tx);
 844             fjy2             = _mm_add_ps(fjy2,ty);
 845             fjz2             = _mm_add_ps(fjz2,tz);
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             /* COULOMB ELECTROSTATICS */
 852             velec            = _mm_mul_ps(qq13,rinv13);
 853             felec            = _mm_mul_ps(velec,rinvsq13);
 854
 855             /* Update potential sum for this i atom from the interaction with this j atom. */
 856             velec            = _mm_andnot_ps(dummy_mask,velec);
 857             velecsum         = _mm_add_ps(velecsum,velec);
 858
 859             fscal            = felec;
 860
 861             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 862
 863             /* Calculate temporary vectorial force */
 864             tx               = _mm_mul_ps(fscal,dx13);
 865             ty               = _mm_mul_ps(fscal,dy13);
 866             tz               = _mm_mul_ps(fscal,dz13);
 867
 868             /* Update vectorial force */
 869             fix1             = _mm_add_ps(fix1,tx);
 870             fiy1             = _mm_add_ps(fiy1,ty);
 871             fiz1             = _mm_add_ps(fiz1,tz);
 872
 873             fjx3             = _mm_add_ps(fjx3,tx);
 874             fjy3             = _mm_add_ps(fjy3,ty);
 875             fjz3             = _mm_add_ps(fjz3,tz);
 876
 877             /**************************
 878              * CALCULATE INTERACTIONS *
 879              **************************/
 880
 881             /* COULOMB ELECTROSTATICS */
 882             velec            = _mm_mul_ps(qq21,rinv21);
 883             felec            = _mm_mul_ps(velec,rinvsq21);
 884
 885             /* Update potential sum for this i atom from the interaction with this j atom. */
 886             velec            = _mm_andnot_ps(dummy_mask,velec);
 887             velecsum         = _mm_add_ps(velecsum,velec);
 888
 889             fscal            = felec;
 890
 891             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 892
 893             /* Calculate temporary vectorial force */
 894             tx               = _mm_mul_ps(fscal,dx21);
 895             ty               = _mm_mul_ps(fscal,dy21);
 896             tz               = _mm_mul_ps(fscal,dz21);
 897
 898             /* Update vectorial force */
 899             fix2             = _mm_add_ps(fix2,tx);
 900             fiy2             = _mm_add_ps(fiy2,ty);
 901             fiz2             = _mm_add_ps(fiz2,tz);
 902
 903             fjx1             = _mm_add_ps(fjx1,tx);
 904             fjy1             = _mm_add_ps(fjy1,ty);
 905             fjz1             = _mm_add_ps(fjz1,tz);
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             /* COULOMB ELECTROSTATICS */
 912             velec            = _mm_mul_ps(qq22,rinv22);
 913             felec            = _mm_mul_ps(velec,rinvsq22);
 914
 915             /* Update potential sum for this i atom from the interaction with this j atom. */
 916             velec            = _mm_andnot_ps(dummy_mask,velec);
 917             velecsum         = _mm_add_ps(velecsum,velec);
 918
 919             fscal            = felec;
 920
 921             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 922
 923             /* Calculate temporary vectorial force */
 924             tx               = _mm_mul_ps(fscal,dx22);
 925             ty               = _mm_mul_ps(fscal,dy22);
 926             tz               = _mm_mul_ps(fscal,dz22);
 927
 928             /* Update vectorial force */
 929             fix2             = _mm_add_ps(fix2,tx);
 930             fiy2             = _mm_add_ps(fiy2,ty);
 931             fiz2             = _mm_add_ps(fiz2,tz);
 932
 933             fjx2             = _mm_add_ps(fjx2,tx);
 934             fjy2             = _mm_add_ps(fjy2,ty);
 935             fjz2             = _mm_add_ps(fjz2,tz);
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             /* COULOMB ELECTROSTATICS */
 942             velec            = _mm_mul_ps(qq23,rinv23);
 943             felec            = _mm_mul_ps(velec,rinvsq23);
 944
 945             /* Update potential sum for this i atom from the interaction with this j atom. */
 946             velec            = _mm_andnot_ps(dummy_mask,velec);
 947             velecsum         = _mm_add_ps(velecsum,velec);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = _mm_mul_ps(fscal,dx23);
 955             ty               = _mm_mul_ps(fscal,dy23);
 956             tz               = _mm_mul_ps(fscal,dz23);
 957
 958             /* Update vectorial force */
 959             fix2             = _mm_add_ps(fix2,tx);
 960             fiy2             = _mm_add_ps(fiy2,ty);
 961             fiz2             = _mm_add_ps(fiz2,tz);
 962
 963             fjx3             = _mm_add_ps(fjx3,tx);
 964             fjy3             = _mm_add_ps(fjy3,ty);
 965             fjz3             = _mm_add_ps(fjz3,tz);
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             /* COULOMB ELECTROSTATICS */
 972             velec            = _mm_mul_ps(qq31,rinv31);
 973             felec            = _mm_mul_ps(velec,rinvsq31);
 974
 975             /* Update potential sum for this i atom from the interaction with this j atom. */
 976             velec            = _mm_andnot_ps(dummy_mask,velec);
 977             velecsum         = _mm_add_ps(velecsum,velec);
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = _mm_mul_ps(fscal,dx31);
 985             ty               = _mm_mul_ps(fscal,dy31);
 986             tz               = _mm_mul_ps(fscal,dz31);
 987
 988             /* Update vectorial force */
 989             fix3             = _mm_add_ps(fix3,tx);
 990             fiy3             = _mm_add_ps(fiy3,ty);
 991             fiz3             = _mm_add_ps(fiz3,tz);
 992
 993             fjx1             = _mm_add_ps(fjx1,tx);
 994             fjy1             = _mm_add_ps(fjy1,ty);
 995             fjz1             = _mm_add_ps(fjz1,tz);
 996
 997             /**************************
 998              * CALCULATE INTERACTIONS *
 999              **************************/
1000
1001             /* COULOMB ELECTROSTATICS */
1002             velec            = _mm_mul_ps(qq32,rinv32);
1003             felec            = _mm_mul_ps(velec,rinvsq32);
1004
1005             /* Update potential sum for this i atom from the interaction with this j atom. */
1006             velec            = _mm_andnot_ps(dummy_mask,velec);
1007             velecsum         = _mm_add_ps(velecsum,velec);
1008
1009             fscal            = felec;
1010
1011             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = _mm_mul_ps(fscal,dx32);
1015             ty               = _mm_mul_ps(fscal,dy32);
1016             tz               = _mm_mul_ps(fscal,dz32);
1017
1018             /* Update vectorial force */
1019             fix3             = _mm_add_ps(fix3,tx);
1020             fiy3             = _mm_add_ps(fiy3,ty);
1021             fiz3             = _mm_add_ps(fiz3,tz);
1022
1023             fjx2             = _mm_add_ps(fjx2,tx);
1024             fjy2             = _mm_add_ps(fjy2,ty);
1025             fjz2             = _mm_add_ps(fjz2,tz);
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             /* COULOMB ELECTROSTATICS */
1032             velec            = _mm_mul_ps(qq33,rinv33);
1033             felec            = _mm_mul_ps(velec,rinvsq33);
1034
1035             /* Update potential sum for this i atom from the interaction with this j atom. */
1036             velec            = _mm_andnot_ps(dummy_mask,velec);
1037             velecsum         = _mm_add_ps(velecsum,velec);
1038
1039             fscal            = felec;
1040
1041             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = _mm_mul_ps(fscal,dx33);
1045             ty               = _mm_mul_ps(fscal,dy33);
1046             tz               = _mm_mul_ps(fscal,dz33);
1047
1048             /* Update vectorial force */
1049             fix3             = _mm_add_ps(fix3,tx);
1050             fiy3             = _mm_add_ps(fiy3,ty);
1051             fiz3             = _mm_add_ps(fiz3,tz);
1052
1053             fjx3             = _mm_add_ps(fjx3,tx);
1054             fjy3             = _mm_add_ps(fjy3,ty);
1055             fjz3             = _mm_add_ps(fjz3,tz);
1056
1057             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1058             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1059             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1060             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1061
1062             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1063                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1064                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1065
1066             /* Inner loop uses 312 flops */
1067         }
1068
1069         /* End of innermost loop */
1070
1071         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1072                                               f+i_coord_offset,fshift+i_shift_offset);
1073
1074         ggid                        = gid[iidx];
1075         /* Update potential energies */
1076         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1077         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1078
1079         /* Increment number of inner iterations */
1080         inneriter                  += j_index_end - j_index_start;
1081
1082         /* Outer loop uses 26 flops */
1083     }
1084
1085     /* Increment number of outer iterations */
1086     outeriter        += nri;
1087
1088     /* Update outer/inner flops */
1089
1090     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*312);
1091 }
1092 /*
1093  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_single
1094  * Electrostatics interaction: Coulomb
1095  * VdW interaction:            CubicSplineTable
1096  * Geometry:                   Water4-Water4
1097  * Calculate force/pot:        Force
1098  */
1099 void
1100 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse2_single
1101                     (t_nblist * gmx_restrict                nlist,
1102                      rvec * gmx_restrict                    xx,
1103                      rvec * gmx_restrict                    ff,
1104                      t_forcerec * gmx_restrict              fr,
1105                      t_mdatoms * gmx_restrict               mdatoms,
1106                      nb_kernel_data_t * gmx_restrict        kernel_data,
1107                      t_nrnb * gmx_restrict                  nrnb)
1108 {
1109     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1110      * just 0 for non-waters.
1111      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1112      * jnr indices corresponding to data put in the four positions in the SIMD register.
1113      */
1114     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1115     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1116     int              jnrA,jnrB,jnrC,jnrD;
1117     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1118     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1119     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1120     real             rcutoff_scalar;
1121     real             *shiftvec,*fshift,*x,*f;
1122     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1123     real             scratch[4*DIM];
1124     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1125     int              vdwioffset0;
1126     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1127     int              vdwioffset1;
1128     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1129     int              vdwioffset2;
1130     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1131     int              vdwioffset3;
1132     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1133     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1134     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1135     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1136     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1137     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1138     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1139     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1140     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1141     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1142     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1143     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1144     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1145     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1146     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1147     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1148     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1149     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1150     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1151     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1152     real             *charge;
1153     int              nvdwtype;
1154     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1155     int              *vdwtype;
1156     real             *vdwparam;
1157     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1158     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1159     __m128i          vfitab;
1160     __m128i          ifour       = _mm_set1_epi32(4);
1161     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1162     real             *vftab;
1163     __m128           dummy_mask,cutoff_mask;
1164     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1165     __m128           one     = _mm_set1_ps(1.0);
1166     __m128           two     = _mm_set1_ps(2.0);
1167     x                = xx[0];
1168     f                = ff[0];
1169
1170     nri              = nlist->nri;
1171     iinr             = nlist->iinr;
1172     jindex           = nlist->jindex;
1173     jjnr             = nlist->jjnr;
1174     shiftidx         = nlist->shift;
1175     gid              = nlist->gid;
1176     shiftvec         = fr->shift_vec[0];
1177     fshift           = fr->fshift[0];
1178     facel            = _mm_set1_ps(fr->epsfac);
1179     charge           = mdatoms->chargeA;
1180     nvdwtype         = fr->ntype;
1181     vdwparam         = fr->nbfp;
1182     vdwtype          = mdatoms->typeA;
1183
1184     vftab            = kernel_data->table_vdw->data;
1185     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1186
1187     /* Setup water-specific parameters */
1188     inr              = nlist->iinr[0];
1189     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1190     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1191     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1192     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1193
1194     jq1              = _mm_set1_ps(charge[inr+1]);
1195     jq2              = _mm_set1_ps(charge[inr+2]);
1196     jq3              = _mm_set1_ps(charge[inr+3]);
1197     vdwjidx0A        = 2*vdwtype[inr+0];
1198     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1199     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1200     qq11             = _mm_mul_ps(iq1,jq1);
1201     qq12             = _mm_mul_ps(iq1,jq2);
1202     qq13             = _mm_mul_ps(iq1,jq3);
1203     qq21             = _mm_mul_ps(iq2,jq1);
1204     qq22             = _mm_mul_ps(iq2,jq2);
1205     qq23             = _mm_mul_ps(iq2,jq3);
1206     qq31             = _mm_mul_ps(iq3,jq1);
1207     qq32             = _mm_mul_ps(iq3,jq2);
1208     qq33             = _mm_mul_ps(iq3,jq3);
1209
1210     /* Avoid stupid compiler warnings */
1211     jnrA = jnrB = jnrC = jnrD = 0;
1212     j_coord_offsetA = 0;
1213     j_coord_offsetB = 0;
1214     j_coord_offsetC = 0;
1215     j_coord_offsetD = 0;
1216
1217     outeriter        = 0;
1218     inneriter        = 0;
1219
1220     for(iidx=0;iidx<4*DIM;iidx++)
1221     {
1222         scratch[iidx] = 0.0;
1223     }
1224
1225     /* Start outer loop over neighborlists */
1226     for(iidx=0; iidx<nri; iidx++)
1227     {
1228         /* Load shift vector for this list */
1229         i_shift_offset   = DIM*shiftidx[iidx];
1230
1231         /* Load limits for loop over neighbors */
1232         j_index_start    = jindex[iidx];
1233         j_index_end      = jindex[iidx+1];
1234
1235         /* Get outer coordinate index */
1236         inr              = iinr[iidx];
1237         i_coord_offset   = DIM*inr;
1238
1239         /* Load i particle coords and add shift vector */
1240         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1241                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1242
1243         fix0             = _mm_setzero_ps();
1244         fiy0             = _mm_setzero_ps();
1245         fiz0             = _mm_setzero_ps();
1246         fix1             = _mm_setzero_ps();
1247         fiy1             = _mm_setzero_ps();
1248         fiz1             = _mm_setzero_ps();
1249         fix2             = _mm_setzero_ps();
1250         fiy2             = _mm_setzero_ps();
1251         fiz2             = _mm_setzero_ps();
1252         fix3             = _mm_setzero_ps();
1253         fiy3             = _mm_setzero_ps();
1254         fiz3             = _mm_setzero_ps();
1255
1256         /* Start inner kernel loop */
1257         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1258         {
1259
1260             /* Get j neighbor index, and coordinate index */
1261             jnrA             = jjnr[jidx];
1262             jnrB             = jjnr[jidx+1];
1263             jnrC             = jjnr[jidx+2];
1264             jnrD             = jjnr[jidx+3];
1265             j_coord_offsetA  = DIM*jnrA;
1266             j_coord_offsetB  = DIM*jnrB;
1267             j_coord_offsetC  = DIM*jnrC;
1268             j_coord_offsetD  = DIM*jnrD;
1269
1270             /* load j atom coordinates */
1271             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1272                                               x+j_coord_offsetC,x+j_coord_offsetD,
1273                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1274                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1275
1276             /* Calculate displacement vector */
1277             dx00             = _mm_sub_ps(ix0,jx0);
1278             dy00             = _mm_sub_ps(iy0,jy0);
1279             dz00             = _mm_sub_ps(iz0,jz0);
1280             dx11             = _mm_sub_ps(ix1,jx1);
1281             dy11             = _mm_sub_ps(iy1,jy1);
1282             dz11             = _mm_sub_ps(iz1,jz1);
1283             dx12             = _mm_sub_ps(ix1,jx2);
1284             dy12             = _mm_sub_ps(iy1,jy2);
1285             dz12             = _mm_sub_ps(iz1,jz2);
1286             dx13             = _mm_sub_ps(ix1,jx3);
1287             dy13             = _mm_sub_ps(iy1,jy3);
1288             dz13             = _mm_sub_ps(iz1,jz3);
1289             dx21             = _mm_sub_ps(ix2,jx1);
1290             dy21             = _mm_sub_ps(iy2,jy1);
1291             dz21             = _mm_sub_ps(iz2,jz1);
1292             dx22             = _mm_sub_ps(ix2,jx2);
1293             dy22             = _mm_sub_ps(iy2,jy2);
1294             dz22             = _mm_sub_ps(iz2,jz2);
1295             dx23             = _mm_sub_ps(ix2,jx3);
1296             dy23             = _mm_sub_ps(iy2,jy3);
1297             dz23             = _mm_sub_ps(iz2,jz3);
1298             dx31             = _mm_sub_ps(ix3,jx1);
1299             dy31             = _mm_sub_ps(iy3,jy1);
1300             dz31             = _mm_sub_ps(iz3,jz1);
1301             dx32             = _mm_sub_ps(ix3,jx2);
1302             dy32             = _mm_sub_ps(iy3,jy2);
1303             dz32             = _mm_sub_ps(iz3,jz2);
1304             dx33             = _mm_sub_ps(ix3,jx3);
1305             dy33             = _mm_sub_ps(iy3,jy3);
1306             dz33             = _mm_sub_ps(iz3,jz3);
1307
1308             /* Calculate squared distance and things based on it */
1309             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1310             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1311             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1312             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1313             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1314             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1315             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1316             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1317             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1318             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1319
1320             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1321             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1322             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1323             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1324             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1325             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1326             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1327             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1328             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1329             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1330
1331             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1332             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1333             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1334             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1335             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1336             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1337             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1338             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1339             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1340
1341             fjx0             = _mm_setzero_ps();
1342             fjy0             = _mm_setzero_ps();
1343             fjz0             = _mm_setzero_ps();
1344             fjx1             = _mm_setzero_ps();
1345             fjy1             = _mm_setzero_ps();
1346             fjz1             = _mm_setzero_ps();
1347             fjx2             = _mm_setzero_ps();
1348             fjy2             = _mm_setzero_ps();
1349             fjz2             = _mm_setzero_ps();
1350             fjx3             = _mm_setzero_ps();
1351             fjy3             = _mm_setzero_ps();
1352             fjz3             = _mm_setzero_ps();
1353
1354             /**************************
1355              * CALCULATE INTERACTIONS *
1356              **************************/
1357
1358             r00              = _mm_mul_ps(rsq00,rinv00);
1359
1360             /* Calculate table index by multiplying r with table scale and truncate to integer */
1361             rt               = _mm_mul_ps(r00,vftabscale);
1362             vfitab           = _mm_cvttps_epi32(rt);
1363             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1364             vfitab           = _mm_slli_epi32(vfitab,3);
1365
1366             /* CUBIC SPLINE TABLE DISPERSION */
1367             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1368             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1369             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1370             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1371             _MM_TRANSPOSE4_PS(Y,F,G,H);
1372             Heps             = _mm_mul_ps(vfeps,H);
1373             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1374             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1375             fvdw6            = _mm_mul_ps(c6_00,FF);
1376
1377             /* CUBIC SPLINE TABLE REPULSION */
1378             vfitab           = _mm_add_epi32(vfitab,ifour);
1379             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1380             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1381             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1382             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1383             _MM_TRANSPOSE4_PS(Y,F,G,H);
1384             Heps             = _mm_mul_ps(vfeps,H);
1385             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1386             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1387             fvdw12           = _mm_mul_ps(c12_00,FF);
1388             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1389
1390             fscal            = fvdw;
1391
1392             /* Calculate temporary vectorial force */
1393             tx               = _mm_mul_ps(fscal,dx00);
1394             ty               = _mm_mul_ps(fscal,dy00);
1395             tz               = _mm_mul_ps(fscal,dz00);
1396
1397             /* Update vectorial force */
1398             fix0             = _mm_add_ps(fix0,tx);
1399             fiy0             = _mm_add_ps(fiy0,ty);
1400             fiz0             = _mm_add_ps(fiz0,tz);
1401
1402             fjx0             = _mm_add_ps(fjx0,tx);
1403             fjy0             = _mm_add_ps(fjy0,ty);
1404             fjz0             = _mm_add_ps(fjz0,tz);
1405
1406             /**************************
1407              * CALCULATE INTERACTIONS *
1408              **************************/
1409
1410             /* COULOMB ELECTROSTATICS */
1411             velec            = _mm_mul_ps(qq11,rinv11);
1412             felec            = _mm_mul_ps(velec,rinvsq11);
1413
1414             fscal            = felec;
1415
1416             /* Calculate temporary vectorial force */
1417             tx               = _mm_mul_ps(fscal,dx11);
1418             ty               = _mm_mul_ps(fscal,dy11);
1419             tz               = _mm_mul_ps(fscal,dz11);
1420
1421             /* Update vectorial force */
1422             fix1             = _mm_add_ps(fix1,tx);
1423             fiy1             = _mm_add_ps(fiy1,ty);
1424             fiz1             = _mm_add_ps(fiz1,tz);
1425
1426             fjx1             = _mm_add_ps(fjx1,tx);
1427             fjy1             = _mm_add_ps(fjy1,ty);
1428             fjz1             = _mm_add_ps(fjz1,tz);
1429
1430             /**************************
1431              * CALCULATE INTERACTIONS *
1432              **************************/
1433
1434             /* COULOMB ELECTROSTATICS */
1435             velec            = _mm_mul_ps(qq12,rinv12);
1436             felec            = _mm_mul_ps(velec,rinvsq12);
1437
1438             fscal            = felec;
1439
1440             /* Calculate temporary vectorial force */
1441             tx               = _mm_mul_ps(fscal,dx12);
1442             ty               = _mm_mul_ps(fscal,dy12);
1443             tz               = _mm_mul_ps(fscal,dz12);
1444
1445             /* Update vectorial force */
1446             fix1             = _mm_add_ps(fix1,tx);
1447             fiy1             = _mm_add_ps(fiy1,ty);
1448             fiz1             = _mm_add_ps(fiz1,tz);
1449
1450             fjx2             = _mm_add_ps(fjx2,tx);
1451             fjy2             = _mm_add_ps(fjy2,ty);
1452             fjz2             = _mm_add_ps(fjz2,tz);
1453
1454             /**************************
1455              * CALCULATE INTERACTIONS *
1456              **************************/
1457
1458             /* COULOMB ELECTROSTATICS */
1459             velec            = _mm_mul_ps(qq13,rinv13);
1460             felec            = _mm_mul_ps(velec,rinvsq13);
1461
1462             fscal            = felec;
1463
1464             /* Calculate temporary vectorial force */
1465             tx               = _mm_mul_ps(fscal,dx13);
1466             ty               = _mm_mul_ps(fscal,dy13);
1467             tz               = _mm_mul_ps(fscal,dz13);
1468
1469             /* Update vectorial force */
1470             fix1             = _mm_add_ps(fix1,tx);
1471             fiy1             = _mm_add_ps(fiy1,ty);
1472             fiz1             = _mm_add_ps(fiz1,tz);
1473
1474             fjx3             = _mm_add_ps(fjx3,tx);
1475             fjy3             = _mm_add_ps(fjy3,ty);
1476             fjz3             = _mm_add_ps(fjz3,tz);
1477
1478             /**************************
1479              * CALCULATE INTERACTIONS *
1480              **************************/
1481
1482             /* COULOMB ELECTROSTATICS */
1483             velec            = _mm_mul_ps(qq21,rinv21);
1484             felec            = _mm_mul_ps(velec,rinvsq21);
1485
1486             fscal            = felec;
1487
1488             /* Calculate temporary vectorial force */
1489             tx               = _mm_mul_ps(fscal,dx21);
1490             ty               = _mm_mul_ps(fscal,dy21);
1491             tz               = _mm_mul_ps(fscal,dz21);
1492
1493             /* Update vectorial force */
1494             fix2             = _mm_add_ps(fix2,tx);
1495             fiy2             = _mm_add_ps(fiy2,ty);
1496             fiz2             = _mm_add_ps(fiz2,tz);
1497
1498             fjx1             = _mm_add_ps(fjx1,tx);
1499             fjy1             = _mm_add_ps(fjy1,ty);
1500             fjz1             = _mm_add_ps(fjz1,tz);
1501
1502             /**************************
1503              * CALCULATE INTERACTIONS *
1504              **************************/
1505
1506             /* COULOMB ELECTROSTATICS */
1507             velec            = _mm_mul_ps(qq22,rinv22);
1508             felec            = _mm_mul_ps(velec,rinvsq22);
1509
1510             fscal            = felec;
1511
1512             /* Calculate temporary vectorial force */
1513             tx               = _mm_mul_ps(fscal,dx22);
1514             ty               = _mm_mul_ps(fscal,dy22);
1515             tz               = _mm_mul_ps(fscal,dz22);
1516
1517             /* Update vectorial force */
1518             fix2             = _mm_add_ps(fix2,tx);
1519             fiy2             = _mm_add_ps(fiy2,ty);
1520             fiz2             = _mm_add_ps(fiz2,tz);
1521
1522             fjx2             = _mm_add_ps(fjx2,tx);
1523             fjy2             = _mm_add_ps(fjy2,ty);
1524             fjz2             = _mm_add_ps(fjz2,tz);
1525
1526             /**************************
1527              * CALCULATE INTERACTIONS *
1528              **************************/
1529
1530             /* COULOMB ELECTROSTATICS */
1531             velec            = _mm_mul_ps(qq23,rinv23);
1532             felec            = _mm_mul_ps(velec,rinvsq23);
1533
1534             fscal            = felec;
1535
1536             /* Calculate temporary vectorial force */
1537             tx               = _mm_mul_ps(fscal,dx23);
1538             ty               = _mm_mul_ps(fscal,dy23);
1539             tz               = _mm_mul_ps(fscal,dz23);
1540
1541             /* Update vectorial force */
1542             fix2             = _mm_add_ps(fix2,tx);
1543             fiy2             = _mm_add_ps(fiy2,ty);
1544             fiz2             = _mm_add_ps(fiz2,tz);
1545
1546             fjx3             = _mm_add_ps(fjx3,tx);
1547             fjy3             = _mm_add_ps(fjy3,ty);
1548             fjz3             = _mm_add_ps(fjz3,tz);
1549
1550             /**************************
1551              * CALCULATE INTERACTIONS *
1552              **************************/
1553
1554             /* COULOMB ELECTROSTATICS */
1555             velec            = _mm_mul_ps(qq31,rinv31);
1556             felec            = _mm_mul_ps(velec,rinvsq31);
1557
1558             fscal            = felec;
1559
1560             /* Calculate temporary vectorial force */
1561             tx               = _mm_mul_ps(fscal,dx31);
1562             ty               = _mm_mul_ps(fscal,dy31);
1563             tz               = _mm_mul_ps(fscal,dz31);
1564
1565             /* Update vectorial force */
1566             fix3             = _mm_add_ps(fix3,tx);
1567             fiy3             = _mm_add_ps(fiy3,ty);
1568             fiz3             = _mm_add_ps(fiz3,tz);
1569
1570             fjx1             = _mm_add_ps(fjx1,tx);
1571             fjy1             = _mm_add_ps(fjy1,ty);
1572             fjz1             = _mm_add_ps(fjz1,tz);
1573
1574             /**************************
1575              * CALCULATE INTERACTIONS *
1576              **************************/
1577
1578             /* COULOMB ELECTROSTATICS */
1579             velec            = _mm_mul_ps(qq32,rinv32);
1580             felec            = _mm_mul_ps(velec,rinvsq32);
1581
1582             fscal            = felec;
1583
1584             /* Calculate temporary vectorial force */
1585             tx               = _mm_mul_ps(fscal,dx32);
1586             ty               = _mm_mul_ps(fscal,dy32);
1587             tz               = _mm_mul_ps(fscal,dz32);
1588
1589             /* Update vectorial force */
1590             fix3             = _mm_add_ps(fix3,tx);
1591             fiy3             = _mm_add_ps(fiy3,ty);
1592             fiz3             = _mm_add_ps(fiz3,tz);
1593
1594             fjx2             = _mm_add_ps(fjx2,tx);
1595             fjy2             = _mm_add_ps(fjy2,ty);
1596             fjz2             = _mm_add_ps(fjz2,tz);
1597
1598             /**************************
1599              * CALCULATE INTERACTIONS *
1600              **************************/
1601
1602             /* COULOMB ELECTROSTATICS */
1603             velec            = _mm_mul_ps(qq33,rinv33);
1604             felec            = _mm_mul_ps(velec,rinvsq33);
1605
1606             fscal            = felec;
1607
1608             /* Calculate temporary vectorial force */
1609             tx               = _mm_mul_ps(fscal,dx33);
1610             ty               = _mm_mul_ps(fscal,dy33);
1611             tz               = _mm_mul_ps(fscal,dz33);
1612
1613             /* Update vectorial force */
1614             fix3             = _mm_add_ps(fix3,tx);
1615             fiy3             = _mm_add_ps(fiy3,ty);
1616             fiz3             = _mm_add_ps(fiz3,tz);
1617
1618             fjx3             = _mm_add_ps(fjx3,tx);
1619             fjy3             = _mm_add_ps(fjy3,ty);
1620             fjz3             = _mm_add_ps(fjz3,tz);
1621
1622             fjptrA             = f+j_coord_offsetA;
1623             fjptrB             = f+j_coord_offsetB;
1624             fjptrC             = f+j_coord_offsetC;
1625             fjptrD             = f+j_coord_offsetD;
1626
1627             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1628                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1629                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1630
1631             /* Inner loop uses 294 flops */
1632         }
1633
1634         if(jidx<j_index_end)
1635         {
1636
1637             /* Get j neighbor index, and coordinate index */
1638             jnrlistA         = jjnr[jidx];
1639             jnrlistB         = jjnr[jidx+1];
1640             jnrlistC         = jjnr[jidx+2];
1641             jnrlistD         = jjnr[jidx+3];
1642             /* Sign of each element will be negative for non-real atoms.
1643              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1644              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1645              */
1646             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1647             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1648             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1649             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1650             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1651             j_coord_offsetA  = DIM*jnrA;
1652             j_coord_offsetB  = DIM*jnrB;
1653             j_coord_offsetC  = DIM*jnrC;
1654             j_coord_offsetD  = DIM*jnrD;
1655
1656             /* load j atom coordinates */
1657             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1658                                               x+j_coord_offsetC,x+j_coord_offsetD,
1659                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1660                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1661
1662             /* Calculate displacement vector */
1663             dx00             = _mm_sub_ps(ix0,jx0);
1664             dy00             = _mm_sub_ps(iy0,jy0);
1665             dz00             = _mm_sub_ps(iz0,jz0);
1666             dx11             = _mm_sub_ps(ix1,jx1);
1667             dy11             = _mm_sub_ps(iy1,jy1);
1668             dz11             = _mm_sub_ps(iz1,jz1);
1669             dx12             = _mm_sub_ps(ix1,jx2);
1670             dy12             = _mm_sub_ps(iy1,jy2);
1671             dz12             = _mm_sub_ps(iz1,jz2);
1672             dx13             = _mm_sub_ps(ix1,jx3);
1673             dy13             = _mm_sub_ps(iy1,jy3);
1674             dz13             = _mm_sub_ps(iz1,jz3);
1675             dx21             = _mm_sub_ps(ix2,jx1);
1676             dy21             = _mm_sub_ps(iy2,jy1);
1677             dz21             = _mm_sub_ps(iz2,jz1);
1678             dx22             = _mm_sub_ps(ix2,jx2);
1679             dy22             = _mm_sub_ps(iy2,jy2);
1680             dz22             = _mm_sub_ps(iz2,jz2);
1681             dx23             = _mm_sub_ps(ix2,jx3);
1682             dy23             = _mm_sub_ps(iy2,jy3);
1683             dz23             = _mm_sub_ps(iz2,jz3);
1684             dx31             = _mm_sub_ps(ix3,jx1);
1685             dy31             = _mm_sub_ps(iy3,jy1);
1686             dz31             = _mm_sub_ps(iz3,jz1);
1687             dx32             = _mm_sub_ps(ix3,jx2);
1688             dy32             = _mm_sub_ps(iy3,jy2);
1689             dz32             = _mm_sub_ps(iz3,jz2);
1690             dx33             = _mm_sub_ps(ix3,jx3);
1691             dy33             = _mm_sub_ps(iy3,jy3);
1692             dz33             = _mm_sub_ps(iz3,jz3);
1693
1694             /* Calculate squared distance and things based on it */
1695             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1696             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1697             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1698             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1699             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1700             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1701             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1702             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1703             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1704             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1705
1706             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1707             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1708             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1709             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1710             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1711             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1712             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1713             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1714             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1715             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1716
1717             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1718             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1719             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1720             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1721             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1722             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1723             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1724             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1725             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1726
1727             fjx0             = _mm_setzero_ps();
1728             fjy0             = _mm_setzero_ps();
1729             fjz0             = _mm_setzero_ps();
1730             fjx1             = _mm_setzero_ps();
1731             fjy1             = _mm_setzero_ps();
1732             fjz1             = _mm_setzero_ps();
1733             fjx2             = _mm_setzero_ps();
1734             fjy2             = _mm_setzero_ps();
1735             fjz2             = _mm_setzero_ps();
1736             fjx3             = _mm_setzero_ps();
1737             fjy3             = _mm_setzero_ps();
1738             fjz3             = _mm_setzero_ps();
1739
1740             /**************************
1741              * CALCULATE INTERACTIONS *
1742              **************************/
1743
1744             r00              = _mm_mul_ps(rsq00,rinv00);
1745             r00              = _mm_andnot_ps(dummy_mask,r00);
1746
1747             /* Calculate table index by multiplying r with table scale and truncate to integer */
1748             rt               = _mm_mul_ps(r00,vftabscale);
1749             vfitab           = _mm_cvttps_epi32(rt);
1750             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1751             vfitab           = _mm_slli_epi32(vfitab,3);
1752
1753             /* CUBIC SPLINE TABLE DISPERSION */
1754             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1755             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1756             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1757             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1758             _MM_TRANSPOSE4_PS(Y,F,G,H);
1759             Heps             = _mm_mul_ps(vfeps,H);
1760             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1761             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1762             fvdw6            = _mm_mul_ps(c6_00,FF);
1763
1764             /* CUBIC SPLINE TABLE REPULSION */
1765             vfitab           = _mm_add_epi32(vfitab,ifour);
1766             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1767             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1768             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1769             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1770             _MM_TRANSPOSE4_PS(Y,F,G,H);
1771             Heps             = _mm_mul_ps(vfeps,H);
1772             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1773             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1774             fvdw12           = _mm_mul_ps(c12_00,FF);
1775             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1776
1777             fscal            = fvdw;
1778
1779             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1780
1781             /* Calculate temporary vectorial force */
1782             tx               = _mm_mul_ps(fscal,dx00);
1783             ty               = _mm_mul_ps(fscal,dy00);
1784             tz               = _mm_mul_ps(fscal,dz00);
1785
1786             /* Update vectorial force */
1787             fix0             = _mm_add_ps(fix0,tx);
1788             fiy0             = _mm_add_ps(fiy0,ty);
1789             fiz0             = _mm_add_ps(fiz0,tz);
1790
1791             fjx0             = _mm_add_ps(fjx0,tx);
1792             fjy0             = _mm_add_ps(fjy0,ty);
1793             fjz0             = _mm_add_ps(fjz0,tz);
1794
1795             /**************************
1796              * CALCULATE INTERACTIONS *
1797              **************************/
1798
1799             /* COULOMB ELECTROSTATICS */
1800             velec            = _mm_mul_ps(qq11,rinv11);
1801             felec            = _mm_mul_ps(velec,rinvsq11);
1802
1803             fscal            = felec;
1804
1805             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1806
1807             /* Calculate temporary vectorial force */
1808             tx               = _mm_mul_ps(fscal,dx11);
1809             ty               = _mm_mul_ps(fscal,dy11);
1810             tz               = _mm_mul_ps(fscal,dz11);
1811
1812             /* Update vectorial force */
1813             fix1             = _mm_add_ps(fix1,tx);
1814             fiy1             = _mm_add_ps(fiy1,ty);
1815             fiz1             = _mm_add_ps(fiz1,tz);
1816
1817             fjx1             = _mm_add_ps(fjx1,tx);
1818             fjy1             = _mm_add_ps(fjy1,ty);
1819             fjz1             = _mm_add_ps(fjz1,tz);
1820
1821             /**************************
1822              * CALCULATE INTERACTIONS *
1823              **************************/
1824
1825             /* COULOMB ELECTROSTATICS */
1826             velec            = _mm_mul_ps(qq12,rinv12);
1827             felec            = _mm_mul_ps(velec,rinvsq12);
1828
1829             fscal            = felec;
1830
1831             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1832
1833             /* Calculate temporary vectorial force */
1834             tx               = _mm_mul_ps(fscal,dx12);
1835             ty               = _mm_mul_ps(fscal,dy12);
1836             tz               = _mm_mul_ps(fscal,dz12);
1837
1838             /* Update vectorial force */
1839             fix1             = _mm_add_ps(fix1,tx);
1840             fiy1             = _mm_add_ps(fiy1,ty);
1841             fiz1             = _mm_add_ps(fiz1,tz);
1842
1843             fjx2             = _mm_add_ps(fjx2,tx);
1844             fjy2             = _mm_add_ps(fjy2,ty);
1845             fjz2             = _mm_add_ps(fjz2,tz);
1846
1847             /**************************
1848              * CALCULATE INTERACTIONS *
1849              **************************/
1850
1851             /* COULOMB ELECTROSTATICS */
1852             velec            = _mm_mul_ps(qq13,rinv13);
1853             felec            = _mm_mul_ps(velec,rinvsq13);
1854
1855             fscal            = felec;
1856
1857             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1858
1859             /* Calculate temporary vectorial force */
1860             tx               = _mm_mul_ps(fscal,dx13);
1861             ty               = _mm_mul_ps(fscal,dy13);
1862             tz               = _mm_mul_ps(fscal,dz13);
1863
1864             /* Update vectorial force */
1865             fix1             = _mm_add_ps(fix1,tx);
1866             fiy1             = _mm_add_ps(fiy1,ty);
1867             fiz1             = _mm_add_ps(fiz1,tz);
1868
1869             fjx3             = _mm_add_ps(fjx3,tx);
1870             fjy3             = _mm_add_ps(fjy3,ty);
1871             fjz3             = _mm_add_ps(fjz3,tz);
1872
1873             /**************************
1874              * CALCULATE INTERACTIONS *
1875              **************************/
1876
1877             /* COULOMB ELECTROSTATICS */
1878             velec            = _mm_mul_ps(qq21,rinv21);
1879             felec            = _mm_mul_ps(velec,rinvsq21);
1880
1881             fscal            = felec;
1882
1883             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1884
1885             /* Calculate temporary vectorial force */
1886             tx               = _mm_mul_ps(fscal,dx21);
1887             ty               = _mm_mul_ps(fscal,dy21);
1888             tz               = _mm_mul_ps(fscal,dz21);
1889
1890             /* Update vectorial force */
1891             fix2             = _mm_add_ps(fix2,tx);
1892             fiy2             = _mm_add_ps(fiy2,ty);
1893             fiz2             = _mm_add_ps(fiz2,tz);
1894
1895             fjx1             = _mm_add_ps(fjx1,tx);
1896             fjy1             = _mm_add_ps(fjy1,ty);
1897             fjz1             = _mm_add_ps(fjz1,tz);
1898
1899             /**************************
1900              * CALCULATE INTERACTIONS *
1901              **************************/
1902
1903             /* COULOMB ELECTROSTATICS */
1904             velec            = _mm_mul_ps(qq22,rinv22);
1905             felec            = _mm_mul_ps(velec,rinvsq22);
1906
1907             fscal            = felec;
1908
1909             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1910
1911             /* Calculate temporary vectorial force */
1912             tx               = _mm_mul_ps(fscal,dx22);
1913             ty               = _mm_mul_ps(fscal,dy22);
1914             tz               = _mm_mul_ps(fscal,dz22);
1915
1916             /* Update vectorial force */
1917             fix2             = _mm_add_ps(fix2,tx);
1918             fiy2             = _mm_add_ps(fiy2,ty);
1919             fiz2             = _mm_add_ps(fiz2,tz);
1920
1921             fjx2             = _mm_add_ps(fjx2,tx);
1922             fjy2             = _mm_add_ps(fjy2,ty);
1923             fjz2             = _mm_add_ps(fjz2,tz);
1924
1925             /**************************
1926              * CALCULATE INTERACTIONS *
1927              **************************/
1928
1929             /* COULOMB ELECTROSTATICS */
1930             velec            = _mm_mul_ps(qq23,rinv23);
1931             felec            = _mm_mul_ps(velec,rinvsq23);
1932
1933             fscal            = felec;
1934
1935             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1936
1937             /* Calculate temporary vectorial force */
1938             tx               = _mm_mul_ps(fscal,dx23);
1939             ty               = _mm_mul_ps(fscal,dy23);
1940             tz               = _mm_mul_ps(fscal,dz23);
1941
1942             /* Update vectorial force */
1943             fix2             = _mm_add_ps(fix2,tx);
1944             fiy2             = _mm_add_ps(fiy2,ty);
1945             fiz2             = _mm_add_ps(fiz2,tz);
1946
1947             fjx3             = _mm_add_ps(fjx3,tx);
1948             fjy3             = _mm_add_ps(fjy3,ty);
1949             fjz3             = _mm_add_ps(fjz3,tz);
1950
1951             /**************************
1952              * CALCULATE INTERACTIONS *
1953              **************************/
1954
1955             /* COULOMB ELECTROSTATICS */
1956             velec            = _mm_mul_ps(qq31,rinv31);
1957             felec            = _mm_mul_ps(velec,rinvsq31);
1958
1959             fscal            = felec;
1960
1961             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1962
1963             /* Calculate temporary vectorial force */
1964             tx               = _mm_mul_ps(fscal,dx31);
1965             ty               = _mm_mul_ps(fscal,dy31);
1966             tz               = _mm_mul_ps(fscal,dz31);
1967
1968             /* Update vectorial force */
1969             fix3             = _mm_add_ps(fix3,tx);
1970             fiy3             = _mm_add_ps(fiy3,ty);
1971             fiz3             = _mm_add_ps(fiz3,tz);
1972
1973             fjx1             = _mm_add_ps(fjx1,tx);
1974             fjy1             = _mm_add_ps(fjy1,ty);
1975             fjz1             = _mm_add_ps(fjz1,tz);
1976
1977             /**************************
1978              * CALCULATE INTERACTIONS *
1979              **************************/
1980
1981             /* COULOMB ELECTROSTATICS */
1982             velec            = _mm_mul_ps(qq32,rinv32);
1983             felec            = _mm_mul_ps(velec,rinvsq32);
1984
1985             fscal            = felec;
1986
1987             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1988
1989             /* Calculate temporary vectorial force */
1990             tx               = _mm_mul_ps(fscal,dx32);
1991             ty               = _mm_mul_ps(fscal,dy32);
1992             tz               = _mm_mul_ps(fscal,dz32);
1993
1994             /* Update vectorial force */
1995             fix3             = _mm_add_ps(fix3,tx);
1996             fiy3             = _mm_add_ps(fiy3,ty);
1997             fiz3             = _mm_add_ps(fiz3,tz);
1998
1999             fjx2             = _mm_add_ps(fjx2,tx);
2000             fjy2             = _mm_add_ps(fjy2,ty);
2001             fjz2             = _mm_add_ps(fjz2,tz);
2002
2003             /**************************
2004              * CALCULATE INTERACTIONS *
2005              **************************/
2006
2007             /* COULOMB ELECTROSTATICS */
2008             velec            = _mm_mul_ps(qq33,rinv33);
2009             felec            = _mm_mul_ps(velec,rinvsq33);
2010
2011             fscal            = felec;
2012
2013             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2014
2015             /* Calculate temporary vectorial force */
2016             tx               = _mm_mul_ps(fscal,dx33);
2017             ty               = _mm_mul_ps(fscal,dy33);
2018             tz               = _mm_mul_ps(fscal,dz33);
2019
2020             /* Update vectorial force */
2021             fix3             = _mm_add_ps(fix3,tx);
2022             fiy3             = _mm_add_ps(fiy3,ty);
2023             fiz3             = _mm_add_ps(fiz3,tz);
2024
2025             fjx3             = _mm_add_ps(fjx3,tx);
2026             fjy3             = _mm_add_ps(fjy3,ty);
2027             fjz3             = _mm_add_ps(fjz3,tz);
2028
2029             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2030             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2031             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2032             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2033
2034             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2035                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2036                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2037
2038             /* Inner loop uses 295 flops */
2039         }
2040
2041         /* End of innermost loop */
2042
2043         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2044                                               f+i_coord_offset,fshift+i_shift_offset);
2045
2046         /* Increment number of inner iterations */
2047         inneriter                  += j_index_end - j_index_start;
2048
2049         /* Outer loop uses 24 flops */
2050     }
2051
2052     /* Increment number of outer iterations */
2053     outeriter        += nri;
2054
2055     /* Update outer/inner flops */
2056
2057     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);
2058 }