src/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double 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_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_double
  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_sse4_1_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     int              vdwjidx1A,vdwjidx1B;
  77     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2A,vdwjidx2B;
  79     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3A,vdwjidx3B;
  81     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  84     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  85     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  86     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  87     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  88     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  89     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  90     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  91     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  92     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  99     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 100     __m128i          vfitab;
 101     __m128i          ifour       = _mm_set1_epi32(4);
 102     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 103     real             *vftab;
 104     __m128d          dummy_mask,cutoff_mask;
 105     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 106     __m128d          one     = _mm_set1_pd(1.0);
 107     __m128d          two     = _mm_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     vftab            = kernel_data->table_vdw->data;
 126     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = _mm_set1_pd(charge[inr+1]);
 136     jq2              = _mm_set1_pd(charge[inr+2]);
 137     jq3              = _mm_set1_pd(charge[inr+3]);
 138     vdwjidx0A        = 2*vdwtype[inr+0];
 139     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 140     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 141     qq11             = _mm_mul_pd(iq1,jq1);
 142     qq12             = _mm_mul_pd(iq1,jq2);
 143     qq13             = _mm_mul_pd(iq1,jq3);
 144     qq21             = _mm_mul_pd(iq2,jq1);
 145     qq22             = _mm_mul_pd(iq2,jq2);
 146     qq23             = _mm_mul_pd(iq2,jq3);
 147     qq31             = _mm_mul_pd(iq3,jq1);
 148     qq32             = _mm_mul_pd(iq3,jq2);
 149     qq33             = _mm_mul_pd(iq3,jq3);
 150
 151     /* Avoid stupid compiler warnings */
 152     jnrA = jnrB = 0;
 153     j_coord_offsetA = 0;
 154     j_coord_offsetB = 0;
 155
 156     outeriter        = 0;
 157     inneriter        = 0;
 158
 159     /* Start outer loop over neighborlists */
 160     for(iidx=0; iidx<nri; iidx++)
 161     {
 162         /* Load shift vector for this list */
 163         i_shift_offset   = DIM*shiftidx[iidx];
 164
 165         /* Load limits for loop over neighbors */
 166         j_index_start    = jindex[iidx];
 167         j_index_end      = jindex[iidx+1];
 168
 169         /* Get outer coordinate index */
 170         inr              = iinr[iidx];
 171         i_coord_offset   = DIM*inr;
 172
 173         /* Load i particle coords and add shift vector */
 174         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 175                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 176
 177         fix0             = _mm_setzero_pd();
 178         fiy0             = _mm_setzero_pd();
 179         fiz0             = _mm_setzero_pd();
 180         fix1             = _mm_setzero_pd();
 181         fiy1             = _mm_setzero_pd();
 182         fiz1             = _mm_setzero_pd();
 183         fix2             = _mm_setzero_pd();
 184         fiy2             = _mm_setzero_pd();
 185         fiz2             = _mm_setzero_pd();
 186         fix3             = _mm_setzero_pd();
 187         fiy3             = _mm_setzero_pd();
 188         fiz3             = _mm_setzero_pd();
 189
 190         /* Reset potential sums */
 191         velecsum         = _mm_setzero_pd();
 192         vvdwsum          = _mm_setzero_pd();
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 196         {
 197
 198             /* Get j neighbor index, and coordinate index */
 199             jnrA             = jjnr[jidx];
 200             jnrB             = jjnr[jidx+1];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 207                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm_sub_pd(ix0,jx0);
 211             dy00             = _mm_sub_pd(iy0,jy0);
 212             dz00             = _mm_sub_pd(iz0,jz0);
 213             dx11             = _mm_sub_pd(ix1,jx1);
 214             dy11             = _mm_sub_pd(iy1,jy1);
 215             dz11             = _mm_sub_pd(iz1,jz1);
 216             dx12             = _mm_sub_pd(ix1,jx2);
 217             dy12             = _mm_sub_pd(iy1,jy2);
 218             dz12             = _mm_sub_pd(iz1,jz2);
 219             dx13             = _mm_sub_pd(ix1,jx3);
 220             dy13             = _mm_sub_pd(iy1,jy3);
 221             dz13             = _mm_sub_pd(iz1,jz3);
 222             dx21             = _mm_sub_pd(ix2,jx1);
 223             dy21             = _mm_sub_pd(iy2,jy1);
 224             dz21             = _mm_sub_pd(iz2,jz1);
 225             dx22             = _mm_sub_pd(ix2,jx2);
 226             dy22             = _mm_sub_pd(iy2,jy2);
 227             dz22             = _mm_sub_pd(iz2,jz2);
 228             dx23             = _mm_sub_pd(ix2,jx3);
 229             dy23             = _mm_sub_pd(iy2,jy3);
 230             dz23             = _mm_sub_pd(iz2,jz3);
 231             dx31             = _mm_sub_pd(ix3,jx1);
 232             dy31             = _mm_sub_pd(iy3,jy1);
 233             dz31             = _mm_sub_pd(iz3,jz1);
 234             dx32             = _mm_sub_pd(ix3,jx2);
 235             dy32             = _mm_sub_pd(iy3,jy2);
 236             dz32             = _mm_sub_pd(iz3,jz2);
 237             dx33             = _mm_sub_pd(ix3,jx3);
 238             dy33             = _mm_sub_pd(iy3,jy3);
 239             dz33             = _mm_sub_pd(iz3,jz3);
 240
 241             /* Calculate squared distance and things based on it */
 242             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 243             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 244             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 245             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 246             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 247             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 248             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 249             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 250             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 251             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 252
 253             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 254             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 255             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 256             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 257             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 258             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 259             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 260             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 261             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 262             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 263
 264             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 265             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 266             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 267             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 268             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 269             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 270             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 271             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 272             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 273
 274             fjx0             = _mm_setzero_pd();
 275             fjy0             = _mm_setzero_pd();
 276             fjz0             = _mm_setzero_pd();
 277             fjx1             = _mm_setzero_pd();
 278             fjy1             = _mm_setzero_pd();
 279             fjz1             = _mm_setzero_pd();
 280             fjx2             = _mm_setzero_pd();
 281             fjy2             = _mm_setzero_pd();
 282             fjz2             = _mm_setzero_pd();
 283             fjx3             = _mm_setzero_pd();
 284             fjy3             = _mm_setzero_pd();
 285             fjz3             = _mm_setzero_pd();
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r00              = _mm_mul_pd(rsq00,rinv00);
 292
 293             /* Calculate table index by multiplying r with table scale and truncate to integer */
 294             rt               = _mm_mul_pd(r00,vftabscale);
 295             vfitab           = _mm_cvttpd_epi32(rt);
 296             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 297             vfitab           = _mm_slli_epi32(vfitab,3);
 298
 299             /* CUBIC SPLINE TABLE DISPERSION */
 300             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 301             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 302             GMX_MM_TRANSPOSE2_PD(Y,F);
 303             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 304             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 305             GMX_MM_TRANSPOSE2_PD(G,H);
 306             Heps             = _mm_mul_pd(vfeps,H);
 307             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 308             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 309             vvdw6            = _mm_mul_pd(c6_00,VV);
 310             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 311             fvdw6            = _mm_mul_pd(c6_00,FF);
 312
 313             /* CUBIC SPLINE TABLE REPULSION */
 314             vfitab           = _mm_add_epi32(vfitab,ifour);
 315             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 316             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 317             GMX_MM_TRANSPOSE2_PD(Y,F);
 318             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 319             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 320             GMX_MM_TRANSPOSE2_PD(G,H);
 321             Heps             = _mm_mul_pd(vfeps,H);
 322             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 323             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 324             vvdw12           = _mm_mul_pd(c12_00,VV);
 325             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 326             fvdw12           = _mm_mul_pd(c12_00,FF);
 327             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 328             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 332
 333             fscal            = fvdw;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = _mm_mul_pd(fscal,dx00);
 337             ty               = _mm_mul_pd(fscal,dy00);
 338             tz               = _mm_mul_pd(fscal,dz00);
 339
 340             /* Update vectorial force */
 341             fix0             = _mm_add_pd(fix0,tx);
 342             fiy0             = _mm_add_pd(fiy0,ty);
 343             fiz0             = _mm_add_pd(fiz0,tz);
 344
 345             fjx0             = _mm_add_pd(fjx0,tx);
 346             fjy0             = _mm_add_pd(fjy0,ty);
 347             fjz0             = _mm_add_pd(fjz0,tz);
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             /* COULOMB ELECTROSTATICS */
 354             velec            = _mm_mul_pd(qq11,rinv11);
 355             felec            = _mm_mul_pd(velec,rinvsq11);
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velecsum         = _mm_add_pd(velecsum,velec);
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = _mm_mul_pd(fscal,dx11);
 364             ty               = _mm_mul_pd(fscal,dy11);
 365             tz               = _mm_mul_pd(fscal,dz11);
 366
 367             /* Update vectorial force */
 368             fix1             = _mm_add_pd(fix1,tx);
 369             fiy1             = _mm_add_pd(fiy1,ty);
 370             fiz1             = _mm_add_pd(fiz1,tz);
 371
 372             fjx1             = _mm_add_pd(fjx1,tx);
 373             fjy1             = _mm_add_pd(fjy1,ty);
 374             fjz1             = _mm_add_pd(fjz1,tz);
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             /* COULOMB ELECTROSTATICS */
 381             velec            = _mm_mul_pd(qq12,rinv12);
 382             felec            = _mm_mul_pd(velec,rinvsq12);
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_pd(fscal,dx12);
 391             ty               = _mm_mul_pd(fscal,dy12);
 392             tz               = _mm_mul_pd(fscal,dz12);
 393
 394             /* Update vectorial force */
 395             fix1             = _mm_add_pd(fix1,tx);
 396             fiy1             = _mm_add_pd(fiy1,ty);
 397             fiz1             = _mm_add_pd(fiz1,tz);
 398
 399             fjx2             = _mm_add_pd(fjx2,tx);
 400             fjy2             = _mm_add_pd(fjy2,ty);
 401             fjz2             = _mm_add_pd(fjz2,tz);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             /* COULOMB ELECTROSTATICS */
 408             velec            = _mm_mul_pd(qq13,rinv13);
 409             felec            = _mm_mul_pd(velec,rinvsq13);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velecsum         = _mm_add_pd(velecsum,velec);
 413
 414             fscal            = felec;
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = _mm_mul_pd(fscal,dx13);
 418             ty               = _mm_mul_pd(fscal,dy13);
 419             tz               = _mm_mul_pd(fscal,dz13);
 420
 421             /* Update vectorial force */
 422             fix1             = _mm_add_pd(fix1,tx);
 423             fiy1             = _mm_add_pd(fiy1,ty);
 424             fiz1             = _mm_add_pd(fiz1,tz);
 425
 426             fjx3             = _mm_add_pd(fjx3,tx);
 427             fjy3             = _mm_add_pd(fjy3,ty);
 428             fjz3             = _mm_add_pd(fjz3,tz);
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             /* COULOMB ELECTROSTATICS */
 435             velec            = _mm_mul_pd(qq21,rinv21);
 436             felec            = _mm_mul_pd(velec,rinvsq21);
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velecsum         = _mm_add_pd(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm_mul_pd(fscal,dx21);
 445             ty               = _mm_mul_pd(fscal,dy21);
 446             tz               = _mm_mul_pd(fscal,dz21);
 447
 448             /* Update vectorial force */
 449             fix2             = _mm_add_pd(fix2,tx);
 450             fiy2             = _mm_add_pd(fiy2,ty);
 451             fiz2             = _mm_add_pd(fiz2,tz);
 452
 453             fjx1             = _mm_add_pd(fjx1,tx);
 454             fjy1             = _mm_add_pd(fjy1,ty);
 455             fjz1             = _mm_add_pd(fjz1,tz);
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             /* COULOMB ELECTROSTATICS */
 462             velec            = _mm_mul_pd(qq22,rinv22);
 463             felec            = _mm_mul_pd(velec,rinvsq22);
 464
 465             /* Update potential sum for this i atom from the interaction with this j atom. */
 466             velecsum         = _mm_add_pd(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = _mm_mul_pd(fscal,dx22);
 472             ty               = _mm_mul_pd(fscal,dy22);
 473             tz               = _mm_mul_pd(fscal,dz22);
 474
 475             /* Update vectorial force */
 476             fix2             = _mm_add_pd(fix2,tx);
 477             fiy2             = _mm_add_pd(fiy2,ty);
 478             fiz2             = _mm_add_pd(fiz2,tz);
 479
 480             fjx2             = _mm_add_pd(fjx2,tx);
 481             fjy2             = _mm_add_pd(fjy2,ty);
 482             fjz2             = _mm_add_pd(fjz2,tz);
 483
 484             /**************************
 485              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             /* COULOMB ELECTROSTATICS */
 489             velec            = _mm_mul_pd(qq23,rinv23);
 490             felec            = _mm_mul_pd(velec,rinvsq23);
 491
 492             /* Update potential sum for this i atom from the interaction with this j atom. */
 493             velecsum         = _mm_add_pd(velecsum,velec);
 494
 495             fscal            = felec;
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = _mm_mul_pd(fscal,dx23);
 499             ty               = _mm_mul_pd(fscal,dy23);
 500             tz               = _mm_mul_pd(fscal,dz23);
 501
 502             /* Update vectorial force */
 503             fix2             = _mm_add_pd(fix2,tx);
 504             fiy2             = _mm_add_pd(fiy2,ty);
 505             fiz2             = _mm_add_pd(fiz2,tz);
 506
 507             fjx3             = _mm_add_pd(fjx3,tx);
 508             fjy3             = _mm_add_pd(fjy3,ty);
 509             fjz3             = _mm_add_pd(fjz3,tz);
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             /* COULOMB ELECTROSTATICS */
 516             velec            = _mm_mul_pd(qq31,rinv31);
 517             felec            = _mm_mul_pd(velec,rinvsq31);
 518
 519             /* Update potential sum for this i atom from the interaction with this j atom. */
 520             velecsum         = _mm_add_pd(velecsum,velec);
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = _mm_mul_pd(fscal,dx31);
 526             ty               = _mm_mul_pd(fscal,dy31);
 527             tz               = _mm_mul_pd(fscal,dz31);
 528
 529             /* Update vectorial force */
 530             fix3             = _mm_add_pd(fix3,tx);
 531             fiy3             = _mm_add_pd(fiy3,ty);
 532             fiz3             = _mm_add_pd(fiz3,tz);
 533
 534             fjx1             = _mm_add_pd(fjx1,tx);
 535             fjy1             = _mm_add_pd(fjy1,ty);
 536             fjz1             = _mm_add_pd(fjz1,tz);
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             /* COULOMB ELECTROSTATICS */
 543             velec            = _mm_mul_pd(qq32,rinv32);
 544             felec            = _mm_mul_pd(velec,rinvsq32);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velecsum         = _mm_add_pd(velecsum,velec);
 548
 549             fscal            = felec;
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = _mm_mul_pd(fscal,dx32);
 553             ty               = _mm_mul_pd(fscal,dy32);
 554             tz               = _mm_mul_pd(fscal,dz32);
 555
 556             /* Update vectorial force */
 557             fix3             = _mm_add_pd(fix3,tx);
 558             fiy3             = _mm_add_pd(fiy3,ty);
 559             fiz3             = _mm_add_pd(fiz3,tz);
 560
 561             fjx2             = _mm_add_pd(fjx2,tx);
 562             fjy2             = _mm_add_pd(fjy2,ty);
 563             fjz2             = _mm_add_pd(fjz2,tz);
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             /* COULOMB ELECTROSTATICS */
 570             velec            = _mm_mul_pd(qq33,rinv33);
 571             felec            = _mm_mul_pd(velec,rinvsq33);
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velecsum         = _mm_add_pd(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = _mm_mul_pd(fscal,dx33);
 580             ty               = _mm_mul_pd(fscal,dy33);
 581             tz               = _mm_mul_pd(fscal,dz33);
 582
 583             /* Update vectorial force */
 584             fix3             = _mm_add_pd(fix3,tx);
 585             fiy3             = _mm_add_pd(fiy3,ty);
 586             fiz3             = _mm_add_pd(fiz3,tz);
 587
 588             fjx3             = _mm_add_pd(fjx3,tx);
 589             fjy3             = _mm_add_pd(fjy3,ty);
 590             fjz3             = _mm_add_pd(fjz3,tz);
 591
 592             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 593
 594             /* Inner loop uses 311 flops */
 595         }
 596
 597         if(jidx<j_index_end)
 598         {
 599
 600             jnrA             = jjnr[jidx];
 601             j_coord_offsetA  = DIM*jnrA;
 602
 603             /* load j atom coordinates */
 604             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 605                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 606                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 607
 608             /* Calculate displacement vector */
 609             dx00             = _mm_sub_pd(ix0,jx0);
 610             dy00             = _mm_sub_pd(iy0,jy0);
 611             dz00             = _mm_sub_pd(iz0,jz0);
 612             dx11             = _mm_sub_pd(ix1,jx1);
 613             dy11             = _mm_sub_pd(iy1,jy1);
 614             dz11             = _mm_sub_pd(iz1,jz1);
 615             dx12             = _mm_sub_pd(ix1,jx2);
 616             dy12             = _mm_sub_pd(iy1,jy2);
 617             dz12             = _mm_sub_pd(iz1,jz2);
 618             dx13             = _mm_sub_pd(ix1,jx3);
 619             dy13             = _mm_sub_pd(iy1,jy3);
 620             dz13             = _mm_sub_pd(iz1,jz3);
 621             dx21             = _mm_sub_pd(ix2,jx1);
 622             dy21             = _mm_sub_pd(iy2,jy1);
 623             dz21             = _mm_sub_pd(iz2,jz1);
 624             dx22             = _mm_sub_pd(ix2,jx2);
 625             dy22             = _mm_sub_pd(iy2,jy2);
 626             dz22             = _mm_sub_pd(iz2,jz2);
 627             dx23             = _mm_sub_pd(ix2,jx3);
 628             dy23             = _mm_sub_pd(iy2,jy3);
 629             dz23             = _mm_sub_pd(iz2,jz3);
 630             dx31             = _mm_sub_pd(ix3,jx1);
 631             dy31             = _mm_sub_pd(iy3,jy1);
 632             dz31             = _mm_sub_pd(iz3,jz1);
 633             dx32             = _mm_sub_pd(ix3,jx2);
 634             dy32             = _mm_sub_pd(iy3,jy2);
 635             dz32             = _mm_sub_pd(iz3,jz2);
 636             dx33             = _mm_sub_pd(ix3,jx3);
 637             dy33             = _mm_sub_pd(iy3,jy3);
 638             dz33             = _mm_sub_pd(iz3,jz3);
 639
 640             /* Calculate squared distance and things based on it */
 641             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 642             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 643             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 644             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 645             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 646             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 647             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 648             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 649             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 650             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 651
 652             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 653             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 654             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 655             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 656             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 657             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 658             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 659             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 660             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 661             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 662
 663             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 664             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 665             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 666             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 667             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 668             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 669             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 670             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 671             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 672
 673             fjx0             = _mm_setzero_pd();
 674             fjy0             = _mm_setzero_pd();
 675             fjz0             = _mm_setzero_pd();
 676             fjx1             = _mm_setzero_pd();
 677             fjy1             = _mm_setzero_pd();
 678             fjz1             = _mm_setzero_pd();
 679             fjx2             = _mm_setzero_pd();
 680             fjy2             = _mm_setzero_pd();
 681             fjz2             = _mm_setzero_pd();
 682             fjx3             = _mm_setzero_pd();
 683             fjy3             = _mm_setzero_pd();
 684             fjz3             = _mm_setzero_pd();
 685
 686             /**************************
 687              * CALCULATE INTERACTIONS *
 688              **************************/
 689
 690             r00              = _mm_mul_pd(rsq00,rinv00);
 691
 692             /* Calculate table index by multiplying r with table scale and truncate to integer */
 693             rt               = _mm_mul_pd(r00,vftabscale);
 694             vfitab           = _mm_cvttpd_epi32(rt);
 695             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 696             vfitab           = _mm_slli_epi32(vfitab,3);
 697
 698             /* CUBIC SPLINE TABLE DISPERSION */
 699             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 700             F                = _mm_setzero_pd();
 701             GMX_MM_TRANSPOSE2_PD(Y,F);
 702             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 703             H                = _mm_setzero_pd();
 704             GMX_MM_TRANSPOSE2_PD(G,H);
 705             Heps             = _mm_mul_pd(vfeps,H);
 706             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 707             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 708             vvdw6            = _mm_mul_pd(c6_00,VV);
 709             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 710             fvdw6            = _mm_mul_pd(c6_00,FF);
 711
 712             /* CUBIC SPLINE TABLE REPULSION */
 713             vfitab           = _mm_add_epi32(vfitab,ifour);
 714             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 715             F                = _mm_setzero_pd();
 716             GMX_MM_TRANSPOSE2_PD(Y,F);
 717             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 718             H                = _mm_setzero_pd();
 719             GMX_MM_TRANSPOSE2_PD(G,H);
 720             Heps             = _mm_mul_pd(vfeps,H);
 721             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 722             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 723             vvdw12           = _mm_mul_pd(c12_00,VV);
 724             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 725             fvdw12           = _mm_mul_pd(c12_00,FF);
 726             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 727             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 728
 729             /* Update potential sum for this i atom from the interaction with this j atom. */
 730             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 731             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 732
 733             fscal            = fvdw;
 734
 735             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 736
 737             /* Calculate temporary vectorial force */
 738             tx               = _mm_mul_pd(fscal,dx00);
 739             ty               = _mm_mul_pd(fscal,dy00);
 740             tz               = _mm_mul_pd(fscal,dz00);
 741
 742             /* Update vectorial force */
 743             fix0             = _mm_add_pd(fix0,tx);
 744             fiy0             = _mm_add_pd(fiy0,ty);
 745             fiz0             = _mm_add_pd(fiz0,tz);
 746
 747             fjx0             = _mm_add_pd(fjx0,tx);
 748             fjy0             = _mm_add_pd(fjy0,ty);
 749             fjz0             = _mm_add_pd(fjz0,tz);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = _mm_mul_pd(qq11,rinv11);
 757             felec            = _mm_mul_pd(velec,rinvsq11);
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 761             velecsum         = _mm_add_pd(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 766
 767             /* Calculate temporary vectorial force */
 768             tx               = _mm_mul_pd(fscal,dx11);
 769             ty               = _mm_mul_pd(fscal,dy11);
 770             tz               = _mm_mul_pd(fscal,dz11);
 771
 772             /* Update vectorial force */
 773             fix1             = _mm_add_pd(fix1,tx);
 774             fiy1             = _mm_add_pd(fiy1,ty);
 775             fiz1             = _mm_add_pd(fiz1,tz);
 776
 777             fjx1             = _mm_add_pd(fjx1,tx);
 778             fjy1             = _mm_add_pd(fjy1,ty);
 779             fjz1             = _mm_add_pd(fjz1,tz);
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* COULOMB ELECTROSTATICS */
 786             velec            = _mm_mul_pd(qq12,rinv12);
 787             felec            = _mm_mul_pd(velec,rinvsq12);
 788
 789             /* Update potential sum for this i atom from the interaction with this j atom. */
 790             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 791             velecsum         = _mm_add_pd(velecsum,velec);
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = _mm_mul_pd(fscal,dx12);
 799             ty               = _mm_mul_pd(fscal,dy12);
 800             tz               = _mm_mul_pd(fscal,dz12);
 801
 802             /* Update vectorial force */
 803             fix1             = _mm_add_pd(fix1,tx);
 804             fiy1             = _mm_add_pd(fiy1,ty);
 805             fiz1             = _mm_add_pd(fiz1,tz);
 806
 807             fjx2             = _mm_add_pd(fjx2,tx);
 808             fjy2             = _mm_add_pd(fjy2,ty);
 809             fjz2             = _mm_add_pd(fjz2,tz);
 810
 811             /**************************
 812              * CALCULATE INTERACTIONS *
 813              **************************/
 814
 815             /* COULOMB ELECTROSTATICS */
 816             velec            = _mm_mul_pd(qq13,rinv13);
 817             felec            = _mm_mul_pd(velec,rinvsq13);
 818
 819             /* Update potential sum for this i atom from the interaction with this j atom. */
 820             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 821             velecsum         = _mm_add_pd(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 826
 827             /* Calculate temporary vectorial force */
 828             tx               = _mm_mul_pd(fscal,dx13);
 829             ty               = _mm_mul_pd(fscal,dy13);
 830             tz               = _mm_mul_pd(fscal,dz13);
 831
 832             /* Update vectorial force */
 833             fix1             = _mm_add_pd(fix1,tx);
 834             fiy1             = _mm_add_pd(fiy1,ty);
 835             fiz1             = _mm_add_pd(fiz1,tz);
 836
 837             fjx3             = _mm_add_pd(fjx3,tx);
 838             fjy3             = _mm_add_pd(fjy3,ty);
 839             fjz3             = _mm_add_pd(fjz3,tz);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* COULOMB ELECTROSTATICS */
 846             velec            = _mm_mul_pd(qq21,rinv21);
 847             felec            = _mm_mul_pd(velec,rinvsq21);
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 851             velecsum         = _mm_add_pd(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 856
 857             /* Calculate temporary vectorial force */
 858             tx               = _mm_mul_pd(fscal,dx21);
 859             ty               = _mm_mul_pd(fscal,dy21);
 860             tz               = _mm_mul_pd(fscal,dz21);
 861
 862             /* Update vectorial force */
 863             fix2             = _mm_add_pd(fix2,tx);
 864             fiy2             = _mm_add_pd(fiy2,ty);
 865             fiz2             = _mm_add_pd(fiz2,tz);
 866
 867             fjx1             = _mm_add_pd(fjx1,tx);
 868             fjy1             = _mm_add_pd(fjy1,ty);
 869             fjz1             = _mm_add_pd(fjz1,tz);
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             /* COULOMB ELECTROSTATICS */
 876             velec            = _mm_mul_pd(qq22,rinv22);
 877             felec            = _mm_mul_pd(velec,rinvsq22);
 878
 879             /* Update potential sum for this i atom from the interaction with this j atom. */
 880             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 881             velecsum         = _mm_add_pd(velecsum,velec);
 882
 883             fscal            = felec;
 884
 885             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = _mm_mul_pd(fscal,dx22);
 889             ty               = _mm_mul_pd(fscal,dy22);
 890             tz               = _mm_mul_pd(fscal,dz22);
 891
 892             /* Update vectorial force */
 893             fix2             = _mm_add_pd(fix2,tx);
 894             fiy2             = _mm_add_pd(fiy2,ty);
 895             fiz2             = _mm_add_pd(fiz2,tz);
 896
 897             fjx2             = _mm_add_pd(fjx2,tx);
 898             fjy2             = _mm_add_pd(fjy2,ty);
 899             fjz2             = _mm_add_pd(fjz2,tz);
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             /* COULOMB ELECTROSTATICS */
 906             velec            = _mm_mul_pd(qq23,rinv23);
 907             felec            = _mm_mul_pd(velec,rinvsq23);
 908
 909             /* Update potential sum for this i atom from the interaction with this j atom. */
 910             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 911             velecsum         = _mm_add_pd(velecsum,velec);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = _mm_mul_pd(fscal,dx23);
 919             ty               = _mm_mul_pd(fscal,dy23);
 920             tz               = _mm_mul_pd(fscal,dz23);
 921
 922             /* Update vectorial force */
 923             fix2             = _mm_add_pd(fix2,tx);
 924             fiy2             = _mm_add_pd(fiy2,ty);
 925             fiz2             = _mm_add_pd(fiz2,tz);
 926
 927             fjx3             = _mm_add_pd(fjx3,tx);
 928             fjy3             = _mm_add_pd(fjy3,ty);
 929             fjz3             = _mm_add_pd(fjz3,tz);
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             /* COULOMB ELECTROSTATICS */
 936             velec            = _mm_mul_pd(qq31,rinv31);
 937             felec            = _mm_mul_pd(velec,rinvsq31);
 938
 939             /* Update potential sum for this i atom from the interaction with this j atom. */
 940             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 941             velecsum         = _mm_add_pd(velecsum,velec);
 942
 943             fscal            = felec;
 944
 945             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = _mm_mul_pd(fscal,dx31);
 949             ty               = _mm_mul_pd(fscal,dy31);
 950             tz               = _mm_mul_pd(fscal,dz31);
 951
 952             /* Update vectorial force */
 953             fix3             = _mm_add_pd(fix3,tx);
 954             fiy3             = _mm_add_pd(fiy3,ty);
 955             fiz3             = _mm_add_pd(fiz3,tz);
 956
 957             fjx1             = _mm_add_pd(fjx1,tx);
 958             fjy1             = _mm_add_pd(fjy1,ty);
 959             fjz1             = _mm_add_pd(fjz1,tz);
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             /* COULOMB ELECTROSTATICS */
 966             velec            = _mm_mul_pd(qq32,rinv32);
 967             felec            = _mm_mul_pd(velec,rinvsq32);
 968
 969             /* Update potential sum for this i atom from the interaction with this j atom. */
 970             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 971             velecsum         = _mm_add_pd(velecsum,velec);
 972
 973             fscal            = felec;
 974
 975             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 976
 977             /* Calculate temporary vectorial force */
 978             tx               = _mm_mul_pd(fscal,dx32);
 979             ty               = _mm_mul_pd(fscal,dy32);
 980             tz               = _mm_mul_pd(fscal,dz32);
 981
 982             /* Update vectorial force */
 983             fix3             = _mm_add_pd(fix3,tx);
 984             fiy3             = _mm_add_pd(fiy3,ty);
 985             fiz3             = _mm_add_pd(fiz3,tz);
 986
 987             fjx2             = _mm_add_pd(fjx2,tx);
 988             fjy2             = _mm_add_pd(fjy2,ty);
 989             fjz2             = _mm_add_pd(fjz2,tz);
 990
 991             /**************************
 992              * CALCULATE INTERACTIONS *
 993              **************************/
 994
 995             /* COULOMB ELECTROSTATICS */
 996             velec            = _mm_mul_pd(qq33,rinv33);
 997             felec            = _mm_mul_pd(velec,rinvsq33);
 998
 999             /* Update potential sum for this i atom from the interaction with this j atom. */
1000             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1001             velecsum         = _mm_add_pd(velecsum,velec);
1002
1003             fscal            = felec;
1004
1005             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1006
1007             /* Calculate temporary vectorial force */
1008             tx               = _mm_mul_pd(fscal,dx33);
1009             ty               = _mm_mul_pd(fscal,dy33);
1010             tz               = _mm_mul_pd(fscal,dz33);
1011
1012             /* Update vectorial force */
1013             fix3             = _mm_add_pd(fix3,tx);
1014             fiy3             = _mm_add_pd(fiy3,ty);
1015             fiz3             = _mm_add_pd(fiz3,tz);
1016
1017             fjx3             = _mm_add_pd(fjx3,tx);
1018             fjy3             = _mm_add_pd(fjy3,ty);
1019             fjz3             = _mm_add_pd(fjz3,tz);
1020
1021             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1022
1023             /* Inner loop uses 311 flops */
1024         }
1025
1026         /* End of innermost loop */
1027
1028         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1029                                               f+i_coord_offset,fshift+i_shift_offset);
1030
1031         ggid                        = gid[iidx];
1032         /* Update potential energies */
1033         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1034         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1035
1036         /* Increment number of inner iterations */
1037         inneriter                  += j_index_end - j_index_start;
1038
1039         /* Outer loop uses 26 flops */
1040     }
1041
1042     /* Increment number of outer iterations */
1043     outeriter        += nri;
1044
1045     /* Update outer/inner flops */
1046
1047     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*311);
1048 }
1049 /*
1050  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_double
1051  * Electrostatics interaction: Coulomb
1052  * VdW interaction:            CubicSplineTable
1053  * Geometry:                   Water4-Water4
1054  * Calculate force/pot:        Force
1055  */
1056 void
1057 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_double
1058                     (t_nblist * gmx_restrict                nlist,
1059                      rvec * gmx_restrict                    xx,
1060                      rvec * gmx_restrict                    ff,
1061                      t_forcerec * gmx_restrict              fr,
1062                      t_mdatoms * gmx_restrict               mdatoms,
1063                      nb_kernel_data_t * gmx_restrict        kernel_data,
1064                      t_nrnb * gmx_restrict                  nrnb)
1065 {
1066     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1067      * just 0 for non-waters.
1068      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1069      * jnr indices corresponding to data put in the four positions in the SIMD register.
1070      */
1071     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1072     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1073     int              jnrA,jnrB;
1074     int              j_coord_offsetA,j_coord_offsetB;
1075     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1076     real             rcutoff_scalar;
1077     real             *shiftvec,*fshift,*x,*f;
1078     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1079     int              vdwioffset0;
1080     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1081     int              vdwioffset1;
1082     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1083     int              vdwioffset2;
1084     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1085     int              vdwioffset3;
1086     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1087     int              vdwjidx0A,vdwjidx0B;
1088     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1089     int              vdwjidx1A,vdwjidx1B;
1090     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1091     int              vdwjidx2A,vdwjidx2B;
1092     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1093     int              vdwjidx3A,vdwjidx3B;
1094     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1095     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1096     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1097     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1098     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1099     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1101     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1102     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1103     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1104     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1105     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1106     real             *charge;
1107     int              nvdwtype;
1108     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1109     int              *vdwtype;
1110     real             *vdwparam;
1111     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1112     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1113     __m128i          vfitab;
1114     __m128i          ifour       = _mm_set1_epi32(4);
1115     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1116     real             *vftab;
1117     __m128d          dummy_mask,cutoff_mask;
1118     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1119     __m128d          one     = _mm_set1_pd(1.0);
1120     __m128d          two     = _mm_set1_pd(2.0);
1121     x                = xx[0];
1122     f                = ff[0];
1123
1124     nri              = nlist->nri;
1125     iinr             = nlist->iinr;
1126     jindex           = nlist->jindex;
1127     jjnr             = nlist->jjnr;
1128     shiftidx         = nlist->shift;
1129     gid              = nlist->gid;
1130     shiftvec         = fr->shift_vec[0];
1131     fshift           = fr->fshift[0];
1132     facel            = _mm_set1_pd(fr->epsfac);
1133     charge           = mdatoms->chargeA;
1134     nvdwtype         = fr->ntype;
1135     vdwparam         = fr->nbfp;
1136     vdwtype          = mdatoms->typeA;
1137
1138     vftab            = kernel_data->table_vdw->data;
1139     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1140
1141     /* Setup water-specific parameters */
1142     inr              = nlist->iinr[0];
1143     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1144     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1145     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1147
1148     jq1              = _mm_set1_pd(charge[inr+1]);
1149     jq2              = _mm_set1_pd(charge[inr+2]);
1150     jq3              = _mm_set1_pd(charge[inr+3]);
1151     vdwjidx0A        = 2*vdwtype[inr+0];
1152     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1153     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1154     qq11             = _mm_mul_pd(iq1,jq1);
1155     qq12             = _mm_mul_pd(iq1,jq2);
1156     qq13             = _mm_mul_pd(iq1,jq3);
1157     qq21             = _mm_mul_pd(iq2,jq1);
1158     qq22             = _mm_mul_pd(iq2,jq2);
1159     qq23             = _mm_mul_pd(iq2,jq3);
1160     qq31             = _mm_mul_pd(iq3,jq1);
1161     qq32             = _mm_mul_pd(iq3,jq2);
1162     qq33             = _mm_mul_pd(iq3,jq3);
1163
1164     /* Avoid stupid compiler warnings */
1165     jnrA = jnrB = 0;
1166     j_coord_offsetA = 0;
1167     j_coord_offsetB = 0;
1168
1169     outeriter        = 0;
1170     inneriter        = 0;
1171
1172     /* Start outer loop over neighborlists */
1173     for(iidx=0; iidx<nri; iidx++)
1174     {
1175         /* Load shift vector for this list */
1176         i_shift_offset   = DIM*shiftidx[iidx];
1177
1178         /* Load limits for loop over neighbors */
1179         j_index_start    = jindex[iidx];
1180         j_index_end      = jindex[iidx+1];
1181
1182         /* Get outer coordinate index */
1183         inr              = iinr[iidx];
1184         i_coord_offset   = DIM*inr;
1185
1186         /* Load i particle coords and add shift vector */
1187         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1189
1190         fix0             = _mm_setzero_pd();
1191         fiy0             = _mm_setzero_pd();
1192         fiz0             = _mm_setzero_pd();
1193         fix1             = _mm_setzero_pd();
1194         fiy1             = _mm_setzero_pd();
1195         fiz1             = _mm_setzero_pd();
1196         fix2             = _mm_setzero_pd();
1197         fiy2             = _mm_setzero_pd();
1198         fiz2             = _mm_setzero_pd();
1199         fix3             = _mm_setzero_pd();
1200         fiy3             = _mm_setzero_pd();
1201         fiz3             = _mm_setzero_pd();
1202
1203         /* Start inner kernel loop */
1204         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1205         {
1206
1207             /* Get j neighbor index, and coordinate index */
1208             jnrA             = jjnr[jidx];
1209             jnrB             = jjnr[jidx+1];
1210             j_coord_offsetA  = DIM*jnrA;
1211             j_coord_offsetB  = DIM*jnrB;
1212
1213             /* load j atom coordinates */
1214             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1215                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1216                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1217
1218             /* Calculate displacement vector */
1219             dx00             = _mm_sub_pd(ix0,jx0);
1220             dy00             = _mm_sub_pd(iy0,jy0);
1221             dz00             = _mm_sub_pd(iz0,jz0);
1222             dx11             = _mm_sub_pd(ix1,jx1);
1223             dy11             = _mm_sub_pd(iy1,jy1);
1224             dz11             = _mm_sub_pd(iz1,jz1);
1225             dx12             = _mm_sub_pd(ix1,jx2);
1226             dy12             = _mm_sub_pd(iy1,jy2);
1227             dz12             = _mm_sub_pd(iz1,jz2);
1228             dx13             = _mm_sub_pd(ix1,jx3);
1229             dy13             = _mm_sub_pd(iy1,jy3);
1230             dz13             = _mm_sub_pd(iz1,jz3);
1231             dx21             = _mm_sub_pd(ix2,jx1);
1232             dy21             = _mm_sub_pd(iy2,jy1);
1233             dz21             = _mm_sub_pd(iz2,jz1);
1234             dx22             = _mm_sub_pd(ix2,jx2);
1235             dy22             = _mm_sub_pd(iy2,jy2);
1236             dz22             = _mm_sub_pd(iz2,jz2);
1237             dx23             = _mm_sub_pd(ix2,jx3);
1238             dy23             = _mm_sub_pd(iy2,jy3);
1239             dz23             = _mm_sub_pd(iz2,jz3);
1240             dx31             = _mm_sub_pd(ix3,jx1);
1241             dy31             = _mm_sub_pd(iy3,jy1);
1242             dz31             = _mm_sub_pd(iz3,jz1);
1243             dx32             = _mm_sub_pd(ix3,jx2);
1244             dy32             = _mm_sub_pd(iy3,jy2);
1245             dz32             = _mm_sub_pd(iz3,jz2);
1246             dx33             = _mm_sub_pd(ix3,jx3);
1247             dy33             = _mm_sub_pd(iy3,jy3);
1248             dz33             = _mm_sub_pd(iz3,jz3);
1249
1250             /* Calculate squared distance and things based on it */
1251             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1252             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1253             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1254             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1255             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1256             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1257             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1258             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1259             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1260             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1261
1262             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1263             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1264             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1265             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1266             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1267             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1268             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1269             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1270             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1271             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1272
1273             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1274             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1275             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1276             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1277             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1278             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1279             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1280             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1281             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1282
1283             fjx0             = _mm_setzero_pd();
1284             fjy0             = _mm_setzero_pd();
1285             fjz0             = _mm_setzero_pd();
1286             fjx1             = _mm_setzero_pd();
1287             fjy1             = _mm_setzero_pd();
1288             fjz1             = _mm_setzero_pd();
1289             fjx2             = _mm_setzero_pd();
1290             fjy2             = _mm_setzero_pd();
1291             fjz2             = _mm_setzero_pd();
1292             fjx3             = _mm_setzero_pd();
1293             fjy3             = _mm_setzero_pd();
1294             fjz3             = _mm_setzero_pd();
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             r00              = _mm_mul_pd(rsq00,rinv00);
1301
1302             /* Calculate table index by multiplying r with table scale and truncate to integer */
1303             rt               = _mm_mul_pd(r00,vftabscale);
1304             vfitab           = _mm_cvttpd_epi32(rt);
1305             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1306             vfitab           = _mm_slli_epi32(vfitab,3);
1307
1308             /* CUBIC SPLINE TABLE DISPERSION */
1309             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1310             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1311             GMX_MM_TRANSPOSE2_PD(Y,F);
1312             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1313             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1314             GMX_MM_TRANSPOSE2_PD(G,H);
1315             Heps             = _mm_mul_pd(vfeps,H);
1316             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1317             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1318             fvdw6            = _mm_mul_pd(c6_00,FF);
1319
1320             /* CUBIC SPLINE TABLE REPULSION */
1321             vfitab           = _mm_add_epi32(vfitab,ifour);
1322             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1323             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1324             GMX_MM_TRANSPOSE2_PD(Y,F);
1325             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1326             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1327             GMX_MM_TRANSPOSE2_PD(G,H);
1328             Heps             = _mm_mul_pd(vfeps,H);
1329             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1330             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1331             fvdw12           = _mm_mul_pd(c12_00,FF);
1332             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1333
1334             fscal            = fvdw;
1335
1336             /* Calculate temporary vectorial force */
1337             tx               = _mm_mul_pd(fscal,dx00);
1338             ty               = _mm_mul_pd(fscal,dy00);
1339             tz               = _mm_mul_pd(fscal,dz00);
1340
1341             /* Update vectorial force */
1342             fix0             = _mm_add_pd(fix0,tx);
1343             fiy0             = _mm_add_pd(fiy0,ty);
1344             fiz0             = _mm_add_pd(fiz0,tz);
1345
1346             fjx0             = _mm_add_pd(fjx0,tx);
1347             fjy0             = _mm_add_pd(fjy0,ty);
1348             fjz0             = _mm_add_pd(fjz0,tz);
1349
1350             /**************************
1351              * CALCULATE INTERACTIONS *
1352              **************************/
1353
1354             /* COULOMB ELECTROSTATICS */
1355             velec            = _mm_mul_pd(qq11,rinv11);
1356             felec            = _mm_mul_pd(velec,rinvsq11);
1357
1358             fscal            = felec;
1359
1360             /* Calculate temporary vectorial force */
1361             tx               = _mm_mul_pd(fscal,dx11);
1362             ty               = _mm_mul_pd(fscal,dy11);
1363             tz               = _mm_mul_pd(fscal,dz11);
1364
1365             /* Update vectorial force */
1366             fix1             = _mm_add_pd(fix1,tx);
1367             fiy1             = _mm_add_pd(fiy1,ty);
1368             fiz1             = _mm_add_pd(fiz1,tz);
1369
1370             fjx1             = _mm_add_pd(fjx1,tx);
1371             fjy1             = _mm_add_pd(fjy1,ty);
1372             fjz1             = _mm_add_pd(fjz1,tz);
1373
1374             /**************************
1375              * CALCULATE INTERACTIONS *
1376              **************************/
1377
1378             /* COULOMB ELECTROSTATICS */
1379             velec            = _mm_mul_pd(qq12,rinv12);
1380             felec            = _mm_mul_pd(velec,rinvsq12);
1381
1382             fscal            = felec;
1383
1384             /* Calculate temporary vectorial force */
1385             tx               = _mm_mul_pd(fscal,dx12);
1386             ty               = _mm_mul_pd(fscal,dy12);
1387             tz               = _mm_mul_pd(fscal,dz12);
1388
1389             /* Update vectorial force */
1390             fix1             = _mm_add_pd(fix1,tx);
1391             fiy1             = _mm_add_pd(fiy1,ty);
1392             fiz1             = _mm_add_pd(fiz1,tz);
1393
1394             fjx2             = _mm_add_pd(fjx2,tx);
1395             fjy2             = _mm_add_pd(fjy2,ty);
1396             fjz2             = _mm_add_pd(fjz2,tz);
1397
1398             /**************************
1399              * CALCULATE INTERACTIONS *
1400              **************************/
1401
1402             /* COULOMB ELECTROSTATICS */
1403             velec            = _mm_mul_pd(qq13,rinv13);
1404             felec            = _mm_mul_pd(velec,rinvsq13);
1405
1406             fscal            = felec;
1407
1408             /* Calculate temporary vectorial force */
1409             tx               = _mm_mul_pd(fscal,dx13);
1410             ty               = _mm_mul_pd(fscal,dy13);
1411             tz               = _mm_mul_pd(fscal,dz13);
1412
1413             /* Update vectorial force */
1414             fix1             = _mm_add_pd(fix1,tx);
1415             fiy1             = _mm_add_pd(fiy1,ty);
1416             fiz1             = _mm_add_pd(fiz1,tz);
1417
1418             fjx3             = _mm_add_pd(fjx3,tx);
1419             fjy3             = _mm_add_pd(fjy3,ty);
1420             fjz3             = _mm_add_pd(fjz3,tz);
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             /* COULOMB ELECTROSTATICS */
1427             velec            = _mm_mul_pd(qq21,rinv21);
1428             felec            = _mm_mul_pd(velec,rinvsq21);
1429
1430             fscal            = felec;
1431
1432             /* Calculate temporary vectorial force */
1433             tx               = _mm_mul_pd(fscal,dx21);
1434             ty               = _mm_mul_pd(fscal,dy21);
1435             tz               = _mm_mul_pd(fscal,dz21);
1436
1437             /* Update vectorial force */
1438             fix2             = _mm_add_pd(fix2,tx);
1439             fiy2             = _mm_add_pd(fiy2,ty);
1440             fiz2             = _mm_add_pd(fiz2,tz);
1441
1442             fjx1             = _mm_add_pd(fjx1,tx);
1443             fjy1             = _mm_add_pd(fjy1,ty);
1444             fjz1             = _mm_add_pd(fjz1,tz);
1445
1446             /**************************
1447              * CALCULATE INTERACTIONS *
1448              **************************/
1449
1450             /* COULOMB ELECTROSTATICS */
1451             velec            = _mm_mul_pd(qq22,rinv22);
1452             felec            = _mm_mul_pd(velec,rinvsq22);
1453
1454             fscal            = felec;
1455
1456             /* Calculate temporary vectorial force */
1457             tx               = _mm_mul_pd(fscal,dx22);
1458             ty               = _mm_mul_pd(fscal,dy22);
1459             tz               = _mm_mul_pd(fscal,dz22);
1460
1461             /* Update vectorial force */
1462             fix2             = _mm_add_pd(fix2,tx);
1463             fiy2             = _mm_add_pd(fiy2,ty);
1464             fiz2             = _mm_add_pd(fiz2,tz);
1465
1466             fjx2             = _mm_add_pd(fjx2,tx);
1467             fjy2             = _mm_add_pd(fjy2,ty);
1468             fjz2             = _mm_add_pd(fjz2,tz);
1469
1470             /**************************
1471              * CALCULATE INTERACTIONS *
1472              **************************/
1473
1474             /* COULOMB ELECTROSTATICS */
1475             velec            = _mm_mul_pd(qq23,rinv23);
1476             felec            = _mm_mul_pd(velec,rinvsq23);
1477
1478             fscal            = felec;
1479
1480             /* Calculate temporary vectorial force */
1481             tx               = _mm_mul_pd(fscal,dx23);
1482             ty               = _mm_mul_pd(fscal,dy23);
1483             tz               = _mm_mul_pd(fscal,dz23);
1484
1485             /* Update vectorial force */
1486             fix2             = _mm_add_pd(fix2,tx);
1487             fiy2             = _mm_add_pd(fiy2,ty);
1488             fiz2             = _mm_add_pd(fiz2,tz);
1489
1490             fjx3             = _mm_add_pd(fjx3,tx);
1491             fjy3             = _mm_add_pd(fjy3,ty);
1492             fjz3             = _mm_add_pd(fjz3,tz);
1493
1494             /**************************
1495              * CALCULATE INTERACTIONS *
1496              **************************/
1497
1498             /* COULOMB ELECTROSTATICS */
1499             velec            = _mm_mul_pd(qq31,rinv31);
1500             felec            = _mm_mul_pd(velec,rinvsq31);
1501
1502             fscal            = felec;
1503
1504             /* Calculate temporary vectorial force */
1505             tx               = _mm_mul_pd(fscal,dx31);
1506             ty               = _mm_mul_pd(fscal,dy31);
1507             tz               = _mm_mul_pd(fscal,dz31);
1508
1509             /* Update vectorial force */
1510             fix3             = _mm_add_pd(fix3,tx);
1511             fiy3             = _mm_add_pd(fiy3,ty);
1512             fiz3             = _mm_add_pd(fiz3,tz);
1513
1514             fjx1             = _mm_add_pd(fjx1,tx);
1515             fjy1             = _mm_add_pd(fjy1,ty);
1516             fjz1             = _mm_add_pd(fjz1,tz);
1517
1518             /**************************
1519              * CALCULATE INTERACTIONS *
1520              **************************/
1521
1522             /* COULOMB ELECTROSTATICS */
1523             velec            = _mm_mul_pd(qq32,rinv32);
1524             felec            = _mm_mul_pd(velec,rinvsq32);
1525
1526             fscal            = felec;
1527
1528             /* Calculate temporary vectorial force */
1529             tx               = _mm_mul_pd(fscal,dx32);
1530             ty               = _mm_mul_pd(fscal,dy32);
1531             tz               = _mm_mul_pd(fscal,dz32);
1532
1533             /* Update vectorial force */
1534             fix3             = _mm_add_pd(fix3,tx);
1535             fiy3             = _mm_add_pd(fiy3,ty);
1536             fiz3             = _mm_add_pd(fiz3,tz);
1537
1538             fjx2             = _mm_add_pd(fjx2,tx);
1539             fjy2             = _mm_add_pd(fjy2,ty);
1540             fjz2             = _mm_add_pd(fjz2,tz);
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             /* COULOMB ELECTROSTATICS */
1547             velec            = _mm_mul_pd(qq33,rinv33);
1548             felec            = _mm_mul_pd(velec,rinvsq33);
1549
1550             fscal            = felec;
1551
1552             /* Calculate temporary vectorial force */
1553             tx               = _mm_mul_pd(fscal,dx33);
1554             ty               = _mm_mul_pd(fscal,dy33);
1555             tz               = _mm_mul_pd(fscal,dz33);
1556
1557             /* Update vectorial force */
1558             fix3             = _mm_add_pd(fix3,tx);
1559             fiy3             = _mm_add_pd(fiy3,ty);
1560             fiz3             = _mm_add_pd(fiz3,tz);
1561
1562             fjx3             = _mm_add_pd(fjx3,tx);
1563             fjy3             = _mm_add_pd(fjy3,ty);
1564             fjz3             = _mm_add_pd(fjz3,tz);
1565
1566             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1567
1568             /* Inner loop uses 294 flops */
1569         }
1570
1571         if(jidx<j_index_end)
1572         {
1573
1574             jnrA             = jjnr[jidx];
1575             j_coord_offsetA  = DIM*jnrA;
1576
1577             /* load j atom coordinates */
1578             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1579                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1580                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1581
1582             /* Calculate displacement vector */
1583             dx00             = _mm_sub_pd(ix0,jx0);
1584             dy00             = _mm_sub_pd(iy0,jy0);
1585             dz00             = _mm_sub_pd(iz0,jz0);
1586             dx11             = _mm_sub_pd(ix1,jx1);
1587             dy11             = _mm_sub_pd(iy1,jy1);
1588             dz11             = _mm_sub_pd(iz1,jz1);
1589             dx12             = _mm_sub_pd(ix1,jx2);
1590             dy12             = _mm_sub_pd(iy1,jy2);
1591             dz12             = _mm_sub_pd(iz1,jz2);
1592             dx13             = _mm_sub_pd(ix1,jx3);
1593             dy13             = _mm_sub_pd(iy1,jy3);
1594             dz13             = _mm_sub_pd(iz1,jz3);
1595             dx21             = _mm_sub_pd(ix2,jx1);
1596             dy21             = _mm_sub_pd(iy2,jy1);
1597             dz21             = _mm_sub_pd(iz2,jz1);
1598             dx22             = _mm_sub_pd(ix2,jx2);
1599             dy22             = _mm_sub_pd(iy2,jy2);
1600             dz22             = _mm_sub_pd(iz2,jz2);
1601             dx23             = _mm_sub_pd(ix2,jx3);
1602             dy23             = _mm_sub_pd(iy2,jy3);
1603             dz23             = _mm_sub_pd(iz2,jz3);
1604             dx31             = _mm_sub_pd(ix3,jx1);
1605             dy31             = _mm_sub_pd(iy3,jy1);
1606             dz31             = _mm_sub_pd(iz3,jz1);
1607             dx32             = _mm_sub_pd(ix3,jx2);
1608             dy32             = _mm_sub_pd(iy3,jy2);
1609             dz32             = _mm_sub_pd(iz3,jz2);
1610             dx33             = _mm_sub_pd(ix3,jx3);
1611             dy33             = _mm_sub_pd(iy3,jy3);
1612             dz33             = _mm_sub_pd(iz3,jz3);
1613
1614             /* Calculate squared distance and things based on it */
1615             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1616             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1617             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1618             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1619             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1620             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1621             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1622             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1623             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1624             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1625
1626             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1627             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1628             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1629             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1630             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1631             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1632             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1633             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1634             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1635             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1636
1637             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1638             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1639             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1640             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1641             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1642             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1643             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1644             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1645             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1646
1647             fjx0             = _mm_setzero_pd();
1648             fjy0             = _mm_setzero_pd();
1649             fjz0             = _mm_setzero_pd();
1650             fjx1             = _mm_setzero_pd();
1651             fjy1             = _mm_setzero_pd();
1652             fjz1             = _mm_setzero_pd();
1653             fjx2             = _mm_setzero_pd();
1654             fjy2             = _mm_setzero_pd();
1655             fjz2             = _mm_setzero_pd();
1656             fjx3             = _mm_setzero_pd();
1657             fjy3             = _mm_setzero_pd();
1658             fjz3             = _mm_setzero_pd();
1659
1660             /**************************
1661              * CALCULATE INTERACTIONS *
1662              **************************/
1663
1664             r00              = _mm_mul_pd(rsq00,rinv00);
1665
1666             /* Calculate table index by multiplying r with table scale and truncate to integer */
1667             rt               = _mm_mul_pd(r00,vftabscale);
1668             vfitab           = _mm_cvttpd_epi32(rt);
1669             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1670             vfitab           = _mm_slli_epi32(vfitab,3);
1671
1672             /* CUBIC SPLINE TABLE DISPERSION */
1673             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1674             F                = _mm_setzero_pd();
1675             GMX_MM_TRANSPOSE2_PD(Y,F);
1676             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1677             H                = _mm_setzero_pd();
1678             GMX_MM_TRANSPOSE2_PD(G,H);
1679             Heps             = _mm_mul_pd(vfeps,H);
1680             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1681             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1682             fvdw6            = _mm_mul_pd(c6_00,FF);
1683
1684             /* CUBIC SPLINE TABLE REPULSION */
1685             vfitab           = _mm_add_epi32(vfitab,ifour);
1686             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1687             F                = _mm_setzero_pd();
1688             GMX_MM_TRANSPOSE2_PD(Y,F);
1689             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1690             H                = _mm_setzero_pd();
1691             GMX_MM_TRANSPOSE2_PD(G,H);
1692             Heps             = _mm_mul_pd(vfeps,H);
1693             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1694             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1695             fvdw12           = _mm_mul_pd(c12_00,FF);
1696             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1697
1698             fscal            = fvdw;
1699
1700             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1701
1702             /* Calculate temporary vectorial force */
1703             tx               = _mm_mul_pd(fscal,dx00);
1704             ty               = _mm_mul_pd(fscal,dy00);
1705             tz               = _mm_mul_pd(fscal,dz00);
1706
1707             /* Update vectorial force */
1708             fix0             = _mm_add_pd(fix0,tx);
1709             fiy0             = _mm_add_pd(fiy0,ty);
1710             fiz0             = _mm_add_pd(fiz0,tz);
1711
1712             fjx0             = _mm_add_pd(fjx0,tx);
1713             fjy0             = _mm_add_pd(fjy0,ty);
1714             fjz0             = _mm_add_pd(fjz0,tz);
1715
1716             /**************************
1717              * CALCULATE INTERACTIONS *
1718              **************************/
1719
1720             /* COULOMB ELECTROSTATICS */
1721             velec            = _mm_mul_pd(qq11,rinv11);
1722             felec            = _mm_mul_pd(velec,rinvsq11);
1723
1724             fscal            = felec;
1725
1726             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1727
1728             /* Calculate temporary vectorial force */
1729             tx               = _mm_mul_pd(fscal,dx11);
1730             ty               = _mm_mul_pd(fscal,dy11);
1731             tz               = _mm_mul_pd(fscal,dz11);
1732
1733             /* Update vectorial force */
1734             fix1             = _mm_add_pd(fix1,tx);
1735             fiy1             = _mm_add_pd(fiy1,ty);
1736             fiz1             = _mm_add_pd(fiz1,tz);
1737
1738             fjx1             = _mm_add_pd(fjx1,tx);
1739             fjy1             = _mm_add_pd(fjy1,ty);
1740             fjz1             = _mm_add_pd(fjz1,tz);
1741
1742             /**************************
1743              * CALCULATE INTERACTIONS *
1744              **************************/
1745
1746             /* COULOMB ELECTROSTATICS */
1747             velec            = _mm_mul_pd(qq12,rinv12);
1748             felec            = _mm_mul_pd(velec,rinvsq12);
1749
1750             fscal            = felec;
1751
1752             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753
1754             /* Calculate temporary vectorial force */
1755             tx               = _mm_mul_pd(fscal,dx12);
1756             ty               = _mm_mul_pd(fscal,dy12);
1757             tz               = _mm_mul_pd(fscal,dz12);
1758
1759             /* Update vectorial force */
1760             fix1             = _mm_add_pd(fix1,tx);
1761             fiy1             = _mm_add_pd(fiy1,ty);
1762             fiz1             = _mm_add_pd(fiz1,tz);
1763
1764             fjx2             = _mm_add_pd(fjx2,tx);
1765             fjy2             = _mm_add_pd(fjy2,ty);
1766             fjz2             = _mm_add_pd(fjz2,tz);
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             /* COULOMB ELECTROSTATICS */
1773             velec            = _mm_mul_pd(qq13,rinv13);
1774             felec            = _mm_mul_pd(velec,rinvsq13);
1775
1776             fscal            = felec;
1777
1778             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1779
1780             /* Calculate temporary vectorial force */
1781             tx               = _mm_mul_pd(fscal,dx13);
1782             ty               = _mm_mul_pd(fscal,dy13);
1783             tz               = _mm_mul_pd(fscal,dz13);
1784
1785             /* Update vectorial force */
1786             fix1             = _mm_add_pd(fix1,tx);
1787             fiy1             = _mm_add_pd(fiy1,ty);
1788             fiz1             = _mm_add_pd(fiz1,tz);
1789
1790             fjx3             = _mm_add_pd(fjx3,tx);
1791             fjy3             = _mm_add_pd(fjy3,ty);
1792             fjz3             = _mm_add_pd(fjz3,tz);
1793
1794             /**************************
1795              * CALCULATE INTERACTIONS *
1796              **************************/
1797
1798             /* COULOMB ELECTROSTATICS */
1799             velec            = _mm_mul_pd(qq21,rinv21);
1800             felec            = _mm_mul_pd(velec,rinvsq21);
1801
1802             fscal            = felec;
1803
1804             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1805
1806             /* Calculate temporary vectorial force */
1807             tx               = _mm_mul_pd(fscal,dx21);
1808             ty               = _mm_mul_pd(fscal,dy21);
1809             tz               = _mm_mul_pd(fscal,dz21);
1810
1811             /* Update vectorial force */
1812             fix2             = _mm_add_pd(fix2,tx);
1813             fiy2             = _mm_add_pd(fiy2,ty);
1814             fiz2             = _mm_add_pd(fiz2,tz);
1815
1816             fjx1             = _mm_add_pd(fjx1,tx);
1817             fjy1             = _mm_add_pd(fjy1,ty);
1818             fjz1             = _mm_add_pd(fjz1,tz);
1819
1820             /**************************
1821              * CALCULATE INTERACTIONS *
1822              **************************/
1823
1824             /* COULOMB ELECTROSTATICS */
1825             velec            = _mm_mul_pd(qq22,rinv22);
1826             felec            = _mm_mul_pd(velec,rinvsq22);
1827
1828             fscal            = felec;
1829
1830             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1831
1832             /* Calculate temporary vectorial force */
1833             tx               = _mm_mul_pd(fscal,dx22);
1834             ty               = _mm_mul_pd(fscal,dy22);
1835             tz               = _mm_mul_pd(fscal,dz22);
1836
1837             /* Update vectorial force */
1838             fix2             = _mm_add_pd(fix2,tx);
1839             fiy2             = _mm_add_pd(fiy2,ty);
1840             fiz2             = _mm_add_pd(fiz2,tz);
1841
1842             fjx2             = _mm_add_pd(fjx2,tx);
1843             fjy2             = _mm_add_pd(fjy2,ty);
1844             fjz2             = _mm_add_pd(fjz2,tz);
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             /* COULOMB ELECTROSTATICS */
1851             velec            = _mm_mul_pd(qq23,rinv23);
1852             felec            = _mm_mul_pd(velec,rinvsq23);
1853
1854             fscal            = felec;
1855
1856             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1857
1858             /* Calculate temporary vectorial force */
1859             tx               = _mm_mul_pd(fscal,dx23);
1860             ty               = _mm_mul_pd(fscal,dy23);
1861             tz               = _mm_mul_pd(fscal,dz23);
1862
1863             /* Update vectorial force */
1864             fix2             = _mm_add_pd(fix2,tx);
1865             fiy2             = _mm_add_pd(fiy2,ty);
1866             fiz2             = _mm_add_pd(fiz2,tz);
1867
1868             fjx3             = _mm_add_pd(fjx3,tx);
1869             fjy3             = _mm_add_pd(fjy3,ty);
1870             fjz3             = _mm_add_pd(fjz3,tz);
1871
1872             /**************************
1873              * CALCULATE INTERACTIONS *
1874              **************************/
1875
1876             /* COULOMB ELECTROSTATICS */
1877             velec            = _mm_mul_pd(qq31,rinv31);
1878             felec            = _mm_mul_pd(velec,rinvsq31);
1879
1880             fscal            = felec;
1881
1882             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1883
1884             /* Calculate temporary vectorial force */
1885             tx               = _mm_mul_pd(fscal,dx31);
1886             ty               = _mm_mul_pd(fscal,dy31);
1887             tz               = _mm_mul_pd(fscal,dz31);
1888
1889             /* Update vectorial force */
1890             fix3             = _mm_add_pd(fix3,tx);
1891             fiy3             = _mm_add_pd(fiy3,ty);
1892             fiz3             = _mm_add_pd(fiz3,tz);
1893
1894             fjx1             = _mm_add_pd(fjx1,tx);
1895             fjy1             = _mm_add_pd(fjy1,ty);
1896             fjz1             = _mm_add_pd(fjz1,tz);
1897
1898             /**************************
1899              * CALCULATE INTERACTIONS *
1900              **************************/
1901
1902             /* COULOMB ELECTROSTATICS */
1903             velec            = _mm_mul_pd(qq32,rinv32);
1904             felec            = _mm_mul_pd(velec,rinvsq32);
1905
1906             fscal            = felec;
1907
1908             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1909
1910             /* Calculate temporary vectorial force */
1911             tx               = _mm_mul_pd(fscal,dx32);
1912             ty               = _mm_mul_pd(fscal,dy32);
1913             tz               = _mm_mul_pd(fscal,dz32);
1914
1915             /* Update vectorial force */
1916             fix3             = _mm_add_pd(fix3,tx);
1917             fiy3             = _mm_add_pd(fiy3,ty);
1918             fiz3             = _mm_add_pd(fiz3,tz);
1919
1920             fjx2             = _mm_add_pd(fjx2,tx);
1921             fjy2             = _mm_add_pd(fjy2,ty);
1922             fjz2             = _mm_add_pd(fjz2,tz);
1923
1924             /**************************
1925              * CALCULATE INTERACTIONS *
1926              **************************/
1927
1928             /* COULOMB ELECTROSTATICS */
1929             velec            = _mm_mul_pd(qq33,rinv33);
1930             felec            = _mm_mul_pd(velec,rinvsq33);
1931
1932             fscal            = felec;
1933
1934             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1935
1936             /* Calculate temporary vectorial force */
1937             tx               = _mm_mul_pd(fscal,dx33);
1938             ty               = _mm_mul_pd(fscal,dy33);
1939             tz               = _mm_mul_pd(fscal,dz33);
1940
1941             /* Update vectorial force */
1942             fix3             = _mm_add_pd(fix3,tx);
1943             fiy3             = _mm_add_pd(fiy3,ty);
1944             fiz3             = _mm_add_pd(fiz3,tz);
1945
1946             fjx3             = _mm_add_pd(fjx3,tx);
1947             fjy3             = _mm_add_pd(fjy3,ty);
1948             fjz3             = _mm_add_pd(fjz3,tz);
1949
1950             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1951
1952             /* Inner loop uses 294 flops */
1953         }
1954
1955         /* End of innermost loop */
1956
1957         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1958                                               f+i_coord_offset,fshift+i_shift_offset);
1959
1960         /* Increment number of inner iterations */
1961         inneriter                  += j_index_end - j_index_start;
1962
1963         /* Outer loop uses 24 flops */
1964     }
1965
1966     /* Increment number of outer iterations */
1967     outeriter        += nri;
1968
1969     /* Update outer/inner flops */
1970
1971     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);
1972 }