src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse2_double
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse2_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              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     int              vdwjidx1A,vdwjidx1B;
  75     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  76     int              vdwjidx2A,vdwjidx2B;
  77     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  78     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  80     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  81     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  83     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  84     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  86     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128i          vfitab;
  96     __m128i          ifour       = _mm_set1_epi32(4);
  97     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  98     real             *vftab;
  99     __m128d          dummy_mask,cutoff_mask;
 100     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 101     __m128d          one     = _mm_set1_pd(1.0);
 102     __m128d          two     = _mm_set1_pd(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_pd(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     vftab            = kernel_data->table_elec_vdw->data;
 121     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 126     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 127     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = _mm_set1_pd(charge[inr+0]);
 131     jq1              = _mm_set1_pd(charge[inr+1]);
 132     jq2              = _mm_set1_pd(charge[inr+2]);
 133     vdwjidx0A        = 2*vdwtype[inr+0];
 134     qq00             = _mm_mul_pd(iq0,jq0);
 135     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 136     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 137     qq01             = _mm_mul_pd(iq0,jq1);
 138     qq02             = _mm_mul_pd(iq0,jq2);
 139     qq10             = _mm_mul_pd(iq1,jq0);
 140     qq11             = _mm_mul_pd(iq1,jq1);
 141     qq12             = _mm_mul_pd(iq1,jq2);
 142     qq20             = _mm_mul_pd(iq2,jq0);
 143     qq21             = _mm_mul_pd(iq2,jq1);
 144     qq22             = _mm_mul_pd(iq2,jq2);
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 170                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 171
 172         fix0             = _mm_setzero_pd();
 173         fiy0             = _mm_setzero_pd();
 174         fiz0             = _mm_setzero_pd();
 175         fix1             = _mm_setzero_pd();
 176         fiy1             = _mm_setzero_pd();
 177         fiz1             = _mm_setzero_pd();
 178         fix2             = _mm_setzero_pd();
 179         fiy2             = _mm_setzero_pd();
 180         fiz2             = _mm_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_pd();
 184         vvdwsum          = _mm_setzero_pd();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm_sub_pd(ix0,jx0);
 202             dy00             = _mm_sub_pd(iy0,jy0);
 203             dz00             = _mm_sub_pd(iz0,jz0);
 204             dx01             = _mm_sub_pd(ix0,jx1);
 205             dy01             = _mm_sub_pd(iy0,jy1);
 206             dz01             = _mm_sub_pd(iz0,jz1);
 207             dx02             = _mm_sub_pd(ix0,jx2);
 208             dy02             = _mm_sub_pd(iy0,jy2);
 209             dz02             = _mm_sub_pd(iz0,jz2);
 210             dx10             = _mm_sub_pd(ix1,jx0);
 211             dy10             = _mm_sub_pd(iy1,jy0);
 212             dz10             = _mm_sub_pd(iz1,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             dx20             = _mm_sub_pd(ix2,jx0);
 220             dy20             = _mm_sub_pd(iy2,jy0);
 221             dz20             = _mm_sub_pd(iz2,jz0);
 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
 229             /* Calculate squared distance and things based on it */
 230             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 231             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 232             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 233             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 234             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 235             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 236             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 237             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 238             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 239
 240             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 241             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 242             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 243             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 244             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 245             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 246             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 247             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 248             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 249
 250             fjx0             = _mm_setzero_pd();
 251             fjy0             = _mm_setzero_pd();
 252             fjz0             = _mm_setzero_pd();
 253             fjx1             = _mm_setzero_pd();
 254             fjy1             = _mm_setzero_pd();
 255             fjz1             = _mm_setzero_pd();
 256             fjx2             = _mm_setzero_pd();
 257             fjy2             = _mm_setzero_pd();
 258             fjz2             = _mm_setzero_pd();
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             r00              = _mm_mul_pd(rsq00,rinv00);
 265
 266             /* Calculate table index by multiplying r with table scale and truncate to integer */
 267             rt               = _mm_mul_pd(r00,vftabscale);
 268             vfitab           = _mm_cvttpd_epi32(rt);
 269             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 270             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 271
 272             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 273             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 274             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 275             GMX_MM_TRANSPOSE2_PD(Y,F);
 276             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 277             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 278             GMX_MM_TRANSPOSE2_PD(G,H);
 279             Heps             = _mm_mul_pd(vfeps,H);
 280             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 281             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 282             velec            = _mm_mul_pd(qq00,VV);
 283             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 284             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 285
 286             /* CUBIC SPLINE TABLE DISPERSION */
 287             vfitab           = _mm_add_epi32(vfitab,ifour);
 288             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 289             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 290             GMX_MM_TRANSPOSE2_PD(Y,F);
 291             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 292             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 293             GMX_MM_TRANSPOSE2_PD(G,H);
 294             Heps             = _mm_mul_pd(vfeps,H);
 295             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 296             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 297             vvdw6            = _mm_mul_pd(c6_00,VV);
 298             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 299             fvdw6            = _mm_mul_pd(c6_00,FF);
 300
 301             /* CUBIC SPLINE TABLE REPULSION */
 302             vfitab           = _mm_add_epi32(vfitab,ifour);
 303             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 304             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 305             GMX_MM_TRANSPOSE2_PD(Y,F);
 306             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 307             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 308             GMX_MM_TRANSPOSE2_PD(G,H);
 309             Heps             = _mm_mul_pd(vfeps,H);
 310             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 311             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 312             vvdw12           = _mm_mul_pd(c12_00,VV);
 313             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 314             fvdw12           = _mm_mul_pd(c12_00,FF);
 315             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 316             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 317
 318             /* Update potential sum for this i atom from the interaction with this j atom. */
 319             velecsum         = _mm_add_pd(velecsum,velec);
 320             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 321
 322             fscal            = _mm_add_pd(felec,fvdw);
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm_mul_pd(fscal,dx00);
 326             ty               = _mm_mul_pd(fscal,dy00);
 327             tz               = _mm_mul_pd(fscal,dz00);
 328
 329             /* Update vectorial force */
 330             fix0             = _mm_add_pd(fix0,tx);
 331             fiy0             = _mm_add_pd(fiy0,ty);
 332             fiz0             = _mm_add_pd(fiz0,tz);
 333
 334             fjx0             = _mm_add_pd(fjx0,tx);
 335             fjy0             = _mm_add_pd(fjy0,ty);
 336             fjz0             = _mm_add_pd(fjz0,tz);
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             r01              = _mm_mul_pd(rsq01,rinv01);
 343
 344             /* Calculate table index by multiplying r with table scale and truncate to integer */
 345             rt               = _mm_mul_pd(r01,vftabscale);
 346             vfitab           = _mm_cvttpd_epi32(rt);
 347             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 348             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 349
 350             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 351             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 352             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 353             GMX_MM_TRANSPOSE2_PD(Y,F);
 354             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 355             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 356             GMX_MM_TRANSPOSE2_PD(G,H);
 357             Heps             = _mm_mul_pd(vfeps,H);
 358             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 359             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 360             velec            = _mm_mul_pd(qq01,VV);
 361             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 362             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 363
 364             /* Update potential sum for this i atom from the interaction with this j atom. */
 365             velecsum         = _mm_add_pd(velecsum,velec);
 366
 367             fscal            = felec;
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_pd(fscal,dx01);
 371             ty               = _mm_mul_pd(fscal,dy01);
 372             tz               = _mm_mul_pd(fscal,dz01);
 373
 374             /* Update vectorial force */
 375             fix0             = _mm_add_pd(fix0,tx);
 376             fiy0             = _mm_add_pd(fiy0,ty);
 377             fiz0             = _mm_add_pd(fiz0,tz);
 378
 379             fjx1             = _mm_add_pd(fjx1,tx);
 380             fjy1             = _mm_add_pd(fjy1,ty);
 381             fjz1             = _mm_add_pd(fjz1,tz);
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             r02              = _mm_mul_pd(rsq02,rinv02);
 388
 389             /* Calculate table index by multiplying r with table scale and truncate to integer */
 390             rt               = _mm_mul_pd(r02,vftabscale);
 391             vfitab           = _mm_cvttpd_epi32(rt);
 392             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 393             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 394
 395             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 396             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 397             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 398             GMX_MM_TRANSPOSE2_PD(Y,F);
 399             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 400             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 401             GMX_MM_TRANSPOSE2_PD(G,H);
 402             Heps             = _mm_mul_pd(vfeps,H);
 403             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 404             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 405             velec            = _mm_mul_pd(qq02,VV);
 406             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 407             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velecsum         = _mm_add_pd(velecsum,velec);
 411
 412             fscal            = felec;
 413
 414             /* Calculate temporary vectorial force */
 415             tx               = _mm_mul_pd(fscal,dx02);
 416             ty               = _mm_mul_pd(fscal,dy02);
 417             tz               = _mm_mul_pd(fscal,dz02);
 418
 419             /* Update vectorial force */
 420             fix0             = _mm_add_pd(fix0,tx);
 421             fiy0             = _mm_add_pd(fiy0,ty);
 422             fiz0             = _mm_add_pd(fiz0,tz);
 423
 424             fjx2             = _mm_add_pd(fjx2,tx);
 425             fjy2             = _mm_add_pd(fjy2,ty);
 426             fjz2             = _mm_add_pd(fjz2,tz);
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             r10              = _mm_mul_pd(rsq10,rinv10);
 433
 434             /* Calculate table index by multiplying r with table scale and truncate to integer */
 435             rt               = _mm_mul_pd(r10,vftabscale);
 436             vfitab           = _mm_cvttpd_epi32(rt);
 437             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 438             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 439
 440             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 441             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 442             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 443             GMX_MM_TRANSPOSE2_PD(Y,F);
 444             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 445             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 446             GMX_MM_TRANSPOSE2_PD(G,H);
 447             Heps             = _mm_mul_pd(vfeps,H);
 448             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 449             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 450             velec            = _mm_mul_pd(qq10,VV);
 451             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 452             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velecsum         = _mm_add_pd(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             /* Calculate temporary vectorial force */
 460             tx               = _mm_mul_pd(fscal,dx10);
 461             ty               = _mm_mul_pd(fscal,dy10);
 462             tz               = _mm_mul_pd(fscal,dz10);
 463
 464             /* Update vectorial force */
 465             fix1             = _mm_add_pd(fix1,tx);
 466             fiy1             = _mm_add_pd(fiy1,ty);
 467             fiz1             = _mm_add_pd(fiz1,tz);
 468
 469             fjx0             = _mm_add_pd(fjx0,tx);
 470             fjy0             = _mm_add_pd(fjy0,ty);
 471             fjz0             = _mm_add_pd(fjz0,tz);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r11              = _mm_mul_pd(rsq11,rinv11);
 478
 479             /* Calculate table index by multiplying r with table scale and truncate to integer */
 480             rt               = _mm_mul_pd(r11,vftabscale);
 481             vfitab           = _mm_cvttpd_epi32(rt);
 482             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 483             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 484
 485             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 486             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 487             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 488             GMX_MM_TRANSPOSE2_PD(Y,F);
 489             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 490             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 491             GMX_MM_TRANSPOSE2_PD(G,H);
 492             Heps             = _mm_mul_pd(vfeps,H);
 493             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 494             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 495             velec            = _mm_mul_pd(qq11,VV);
 496             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 497             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velecsum         = _mm_add_pd(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = _mm_mul_pd(fscal,dx11);
 506             ty               = _mm_mul_pd(fscal,dy11);
 507             tz               = _mm_mul_pd(fscal,dz11);
 508
 509             /* Update vectorial force */
 510             fix1             = _mm_add_pd(fix1,tx);
 511             fiy1             = _mm_add_pd(fiy1,ty);
 512             fiz1             = _mm_add_pd(fiz1,tz);
 513
 514             fjx1             = _mm_add_pd(fjx1,tx);
 515             fjy1             = _mm_add_pd(fjy1,ty);
 516             fjz1             = _mm_add_pd(fjz1,tz);
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             r12              = _mm_mul_pd(rsq12,rinv12);
 523
 524             /* Calculate table index by multiplying r with table scale and truncate to integer */
 525             rt               = _mm_mul_pd(r12,vftabscale);
 526             vfitab           = _mm_cvttpd_epi32(rt);
 527             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 528             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 529
 530             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 531             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 532             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 533             GMX_MM_TRANSPOSE2_PD(Y,F);
 534             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 535             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 536             GMX_MM_TRANSPOSE2_PD(G,H);
 537             Heps             = _mm_mul_pd(vfeps,H);
 538             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 539             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 540             velec            = _mm_mul_pd(qq12,VV);
 541             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 542             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 543
 544             /* Update potential sum for this i atom from the interaction with this j atom. */
 545             velecsum         = _mm_add_pd(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = _mm_mul_pd(fscal,dx12);
 551             ty               = _mm_mul_pd(fscal,dy12);
 552             tz               = _mm_mul_pd(fscal,dz12);
 553
 554             /* Update vectorial force */
 555             fix1             = _mm_add_pd(fix1,tx);
 556             fiy1             = _mm_add_pd(fiy1,ty);
 557             fiz1             = _mm_add_pd(fiz1,tz);
 558
 559             fjx2             = _mm_add_pd(fjx2,tx);
 560             fjy2             = _mm_add_pd(fjy2,ty);
 561             fjz2             = _mm_add_pd(fjz2,tz);
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             r20              = _mm_mul_pd(rsq20,rinv20);
 568
 569             /* Calculate table index by multiplying r with table scale and truncate to integer */
 570             rt               = _mm_mul_pd(r20,vftabscale);
 571             vfitab           = _mm_cvttpd_epi32(rt);
 572             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 573             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 574
 575             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 576             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 577             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 578             GMX_MM_TRANSPOSE2_PD(Y,F);
 579             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 580             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 581             GMX_MM_TRANSPOSE2_PD(G,H);
 582             Heps             = _mm_mul_pd(vfeps,H);
 583             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 584             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 585             velec            = _mm_mul_pd(qq20,VV);
 586             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 587             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 588
 589             /* Update potential sum for this i atom from the interaction with this j atom. */
 590             velecsum         = _mm_add_pd(velecsum,velec);
 591
 592             fscal            = felec;
 593
 594             /* Calculate temporary vectorial force */
 595             tx               = _mm_mul_pd(fscal,dx20);
 596             ty               = _mm_mul_pd(fscal,dy20);
 597             tz               = _mm_mul_pd(fscal,dz20);
 598
 599             /* Update vectorial force */
 600             fix2             = _mm_add_pd(fix2,tx);
 601             fiy2             = _mm_add_pd(fiy2,ty);
 602             fiz2             = _mm_add_pd(fiz2,tz);
 603
 604             fjx0             = _mm_add_pd(fjx0,tx);
 605             fjy0             = _mm_add_pd(fjy0,ty);
 606             fjz0             = _mm_add_pd(fjz0,tz);
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             r21              = _mm_mul_pd(rsq21,rinv21);
 613
 614             /* Calculate table index by multiplying r with table scale and truncate to integer */
 615             rt               = _mm_mul_pd(r21,vftabscale);
 616             vfitab           = _mm_cvttpd_epi32(rt);
 617             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 618             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 619
 620             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 621             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 622             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 623             GMX_MM_TRANSPOSE2_PD(Y,F);
 624             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 625             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 626             GMX_MM_TRANSPOSE2_PD(G,H);
 627             Heps             = _mm_mul_pd(vfeps,H);
 628             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 629             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 630             velec            = _mm_mul_pd(qq21,VV);
 631             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 632             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 633
 634             /* Update potential sum for this i atom from the interaction with this j atom. */
 635             velecsum         = _mm_add_pd(velecsum,velec);
 636
 637             fscal            = felec;
 638
 639             /* Calculate temporary vectorial force */
 640             tx               = _mm_mul_pd(fscal,dx21);
 641             ty               = _mm_mul_pd(fscal,dy21);
 642             tz               = _mm_mul_pd(fscal,dz21);
 643
 644             /* Update vectorial force */
 645             fix2             = _mm_add_pd(fix2,tx);
 646             fiy2             = _mm_add_pd(fiy2,ty);
 647             fiz2             = _mm_add_pd(fiz2,tz);
 648
 649             fjx1             = _mm_add_pd(fjx1,tx);
 650             fjy1             = _mm_add_pd(fjy1,ty);
 651             fjz1             = _mm_add_pd(fjz1,tz);
 652
 653             /**************************
 654              * CALCULATE INTERACTIONS *
 655              **************************/
 656
 657             r22              = _mm_mul_pd(rsq22,rinv22);
 658
 659             /* Calculate table index by multiplying r with table scale and truncate to integer */
 660             rt               = _mm_mul_pd(r22,vftabscale);
 661             vfitab           = _mm_cvttpd_epi32(rt);
 662             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 663             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 664
 665             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 666             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 667             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 668             GMX_MM_TRANSPOSE2_PD(Y,F);
 669             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 670             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 671             GMX_MM_TRANSPOSE2_PD(G,H);
 672             Heps             = _mm_mul_pd(vfeps,H);
 673             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 674             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 675             velec            = _mm_mul_pd(qq22,VV);
 676             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 677             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 678
 679             /* Update potential sum for this i atom from the interaction with this j atom. */
 680             velecsum         = _mm_add_pd(velecsum,velec);
 681
 682             fscal            = felec;
 683
 684             /* Calculate temporary vectorial force */
 685             tx               = _mm_mul_pd(fscal,dx22);
 686             ty               = _mm_mul_pd(fscal,dy22);
 687             tz               = _mm_mul_pd(fscal,dz22);
 688
 689             /* Update vectorial force */
 690             fix2             = _mm_add_pd(fix2,tx);
 691             fiy2             = _mm_add_pd(fiy2,ty);
 692             fiz2             = _mm_add_pd(fiz2,tz);
 693
 694             fjx2             = _mm_add_pd(fjx2,tx);
 695             fjy2             = _mm_add_pd(fjy2,ty);
 696             fjz2             = _mm_add_pd(fjz2,tz);
 697
 698             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 699
 700             /* Inner loop uses 417 flops */
 701         }
 702
 703         if(jidx<j_index_end)
 704         {
 705
 706             jnrA             = jjnr[jidx];
 707             j_coord_offsetA  = DIM*jnrA;
 708
 709             /* load j atom coordinates */
 710             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 711                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 712
 713             /* Calculate displacement vector */
 714             dx00             = _mm_sub_pd(ix0,jx0);
 715             dy00             = _mm_sub_pd(iy0,jy0);
 716             dz00             = _mm_sub_pd(iz0,jz0);
 717             dx01             = _mm_sub_pd(ix0,jx1);
 718             dy01             = _mm_sub_pd(iy0,jy1);
 719             dz01             = _mm_sub_pd(iz0,jz1);
 720             dx02             = _mm_sub_pd(ix0,jx2);
 721             dy02             = _mm_sub_pd(iy0,jy2);
 722             dz02             = _mm_sub_pd(iz0,jz2);
 723             dx10             = _mm_sub_pd(ix1,jx0);
 724             dy10             = _mm_sub_pd(iy1,jy0);
 725             dz10             = _mm_sub_pd(iz1,jz0);
 726             dx11             = _mm_sub_pd(ix1,jx1);
 727             dy11             = _mm_sub_pd(iy1,jy1);
 728             dz11             = _mm_sub_pd(iz1,jz1);
 729             dx12             = _mm_sub_pd(ix1,jx2);
 730             dy12             = _mm_sub_pd(iy1,jy2);
 731             dz12             = _mm_sub_pd(iz1,jz2);
 732             dx20             = _mm_sub_pd(ix2,jx0);
 733             dy20             = _mm_sub_pd(iy2,jy0);
 734             dz20             = _mm_sub_pd(iz2,jz0);
 735             dx21             = _mm_sub_pd(ix2,jx1);
 736             dy21             = _mm_sub_pd(iy2,jy1);
 737             dz21             = _mm_sub_pd(iz2,jz1);
 738             dx22             = _mm_sub_pd(ix2,jx2);
 739             dy22             = _mm_sub_pd(iy2,jy2);
 740             dz22             = _mm_sub_pd(iz2,jz2);
 741
 742             /* Calculate squared distance and things based on it */
 743             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 744             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 745             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 746             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 747             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 748             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 749             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 750             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 751             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 752
 753             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 754             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 755             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 756             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 757             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 758             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 759             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 760             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 761             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 762
 763             fjx0             = _mm_setzero_pd();
 764             fjy0             = _mm_setzero_pd();
 765             fjz0             = _mm_setzero_pd();
 766             fjx1             = _mm_setzero_pd();
 767             fjy1             = _mm_setzero_pd();
 768             fjz1             = _mm_setzero_pd();
 769             fjx2             = _mm_setzero_pd();
 770             fjy2             = _mm_setzero_pd();
 771             fjz2             = _mm_setzero_pd();
 772
 773             /**************************
 774              * CALCULATE INTERACTIONS *
 775              **************************/
 776
 777             r00              = _mm_mul_pd(rsq00,rinv00);
 778
 779             /* Calculate table index by multiplying r with table scale and truncate to integer */
 780             rt               = _mm_mul_pd(r00,vftabscale);
 781             vfitab           = _mm_cvttpd_epi32(rt);
 782             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 783             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 784
 785             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 786             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 787             F                = _mm_setzero_pd();
 788             GMX_MM_TRANSPOSE2_PD(Y,F);
 789             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 790             H                = _mm_setzero_pd();
 791             GMX_MM_TRANSPOSE2_PD(G,H);
 792             Heps             = _mm_mul_pd(vfeps,H);
 793             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 794             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 795             velec            = _mm_mul_pd(qq00,VV);
 796             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 797             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 798
 799             /* CUBIC SPLINE TABLE DISPERSION */
 800             vfitab           = _mm_add_epi32(vfitab,ifour);
 801             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 802             F                = _mm_setzero_pd();
 803             GMX_MM_TRANSPOSE2_PD(Y,F);
 804             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 805             H                = _mm_setzero_pd();
 806             GMX_MM_TRANSPOSE2_PD(G,H);
 807             Heps             = _mm_mul_pd(vfeps,H);
 808             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 809             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 810             vvdw6            = _mm_mul_pd(c6_00,VV);
 811             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 812             fvdw6            = _mm_mul_pd(c6_00,FF);
 813
 814             /* CUBIC SPLINE TABLE REPULSION */
 815             vfitab           = _mm_add_epi32(vfitab,ifour);
 816             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 817             F                = _mm_setzero_pd();
 818             GMX_MM_TRANSPOSE2_PD(Y,F);
 819             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 820             H                = _mm_setzero_pd();
 821             GMX_MM_TRANSPOSE2_PD(G,H);
 822             Heps             = _mm_mul_pd(vfeps,H);
 823             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 824             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 825             vvdw12           = _mm_mul_pd(c12_00,VV);
 826             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 827             fvdw12           = _mm_mul_pd(c12_00,FF);
 828             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 829             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 830
 831             /* Update potential sum for this i atom from the interaction with this j atom. */
 832             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 833             velecsum         = _mm_add_pd(velecsum,velec);
 834             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 835             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 836
 837             fscal            = _mm_add_pd(felec,fvdw);
 838
 839             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 840
 841             /* Calculate temporary vectorial force */
 842             tx               = _mm_mul_pd(fscal,dx00);
 843             ty               = _mm_mul_pd(fscal,dy00);
 844             tz               = _mm_mul_pd(fscal,dz00);
 845
 846             /* Update vectorial force */
 847             fix0             = _mm_add_pd(fix0,tx);
 848             fiy0             = _mm_add_pd(fiy0,ty);
 849             fiz0             = _mm_add_pd(fiz0,tz);
 850
 851             fjx0             = _mm_add_pd(fjx0,tx);
 852             fjy0             = _mm_add_pd(fjy0,ty);
 853             fjz0             = _mm_add_pd(fjz0,tz);
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             r01              = _mm_mul_pd(rsq01,rinv01);
 860
 861             /* Calculate table index by multiplying r with table scale and truncate to integer */
 862             rt               = _mm_mul_pd(r01,vftabscale);
 863             vfitab           = _mm_cvttpd_epi32(rt);
 864             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 865             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 866
 867             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 868             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 869             F                = _mm_setzero_pd();
 870             GMX_MM_TRANSPOSE2_PD(Y,F);
 871             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 872             H                = _mm_setzero_pd();
 873             GMX_MM_TRANSPOSE2_PD(G,H);
 874             Heps             = _mm_mul_pd(vfeps,H);
 875             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 876             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 877             velec            = _mm_mul_pd(qq01,VV);
 878             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 879             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 880
 881             /* Update potential sum for this i atom from the interaction with this j atom. */
 882             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 883             velecsum         = _mm_add_pd(velecsum,velec);
 884
 885             fscal            = felec;
 886
 887             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 888
 889             /* Calculate temporary vectorial force */
 890             tx               = _mm_mul_pd(fscal,dx01);
 891             ty               = _mm_mul_pd(fscal,dy01);
 892             tz               = _mm_mul_pd(fscal,dz01);
 893
 894             /* Update vectorial force */
 895             fix0             = _mm_add_pd(fix0,tx);
 896             fiy0             = _mm_add_pd(fiy0,ty);
 897             fiz0             = _mm_add_pd(fiz0,tz);
 898
 899             fjx1             = _mm_add_pd(fjx1,tx);
 900             fjy1             = _mm_add_pd(fjy1,ty);
 901             fjz1             = _mm_add_pd(fjz1,tz);
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             r02              = _mm_mul_pd(rsq02,rinv02);
 908
 909             /* Calculate table index by multiplying r with table scale and truncate to integer */
 910             rt               = _mm_mul_pd(r02,vftabscale);
 911             vfitab           = _mm_cvttpd_epi32(rt);
 912             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 913             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 914
 915             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 916             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 917             F                = _mm_setzero_pd();
 918             GMX_MM_TRANSPOSE2_PD(Y,F);
 919             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 920             H                = _mm_setzero_pd();
 921             GMX_MM_TRANSPOSE2_PD(G,H);
 922             Heps             = _mm_mul_pd(vfeps,H);
 923             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 924             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 925             velec            = _mm_mul_pd(qq02,VV);
 926             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 927             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 928
 929             /* Update potential sum for this i atom from the interaction with this j atom. */
 930             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 931             velecsum         = _mm_add_pd(velecsum,velec);
 932
 933             fscal            = felec;
 934
 935             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = _mm_mul_pd(fscal,dx02);
 939             ty               = _mm_mul_pd(fscal,dy02);
 940             tz               = _mm_mul_pd(fscal,dz02);
 941
 942             /* Update vectorial force */
 943             fix0             = _mm_add_pd(fix0,tx);
 944             fiy0             = _mm_add_pd(fiy0,ty);
 945             fiz0             = _mm_add_pd(fiz0,tz);
 946
 947             fjx2             = _mm_add_pd(fjx2,tx);
 948             fjy2             = _mm_add_pd(fjy2,ty);
 949             fjz2             = _mm_add_pd(fjz2,tz);
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             r10              = _mm_mul_pd(rsq10,rinv10);
 956
 957             /* Calculate table index by multiplying r with table scale and truncate to integer */
 958             rt               = _mm_mul_pd(r10,vftabscale);
 959             vfitab           = _mm_cvttpd_epi32(rt);
 960             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 961             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 962
 963             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 964             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 965             F                = _mm_setzero_pd();
 966             GMX_MM_TRANSPOSE2_PD(Y,F);
 967             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 968             H                = _mm_setzero_pd();
 969             GMX_MM_TRANSPOSE2_PD(G,H);
 970             Heps             = _mm_mul_pd(vfeps,H);
 971             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 972             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 973             velec            = _mm_mul_pd(qq10,VV);
 974             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 975             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 976
 977             /* Update potential sum for this i atom from the interaction with this j atom. */
 978             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 979             velecsum         = _mm_add_pd(velecsum,velec);
 980
 981             fscal            = felec;
 982
 983             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm_mul_pd(fscal,dx10);
 987             ty               = _mm_mul_pd(fscal,dy10);
 988             tz               = _mm_mul_pd(fscal,dz10);
 989
 990             /* Update vectorial force */
 991             fix1             = _mm_add_pd(fix1,tx);
 992             fiy1             = _mm_add_pd(fiy1,ty);
 993             fiz1             = _mm_add_pd(fiz1,tz);
 994
 995             fjx0             = _mm_add_pd(fjx0,tx);
 996             fjy0             = _mm_add_pd(fjy0,ty);
 997             fjz0             = _mm_add_pd(fjz0,tz);
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             r11              = _mm_mul_pd(rsq11,rinv11);
1004
1005             /* Calculate table index by multiplying r with table scale and truncate to integer */
1006             rt               = _mm_mul_pd(r11,vftabscale);
1007             vfitab           = _mm_cvttpd_epi32(rt);
1008             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1009             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1010
1011             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1012             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1013             F                = _mm_setzero_pd();
1014             GMX_MM_TRANSPOSE2_PD(Y,F);
1015             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1016             H                = _mm_setzero_pd();
1017             GMX_MM_TRANSPOSE2_PD(G,H);
1018             Heps             = _mm_mul_pd(vfeps,H);
1019             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1020             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1021             velec            = _mm_mul_pd(qq11,VV);
1022             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1023             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1024
1025             /* Update potential sum for this i atom from the interaction with this j atom. */
1026             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027             velecsum         = _mm_add_pd(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm_mul_pd(fscal,dx11);
1035             ty               = _mm_mul_pd(fscal,dy11);
1036             tz               = _mm_mul_pd(fscal,dz11);
1037
1038             /* Update vectorial force */
1039             fix1             = _mm_add_pd(fix1,tx);
1040             fiy1             = _mm_add_pd(fiy1,ty);
1041             fiz1             = _mm_add_pd(fiz1,tz);
1042
1043             fjx1             = _mm_add_pd(fjx1,tx);
1044             fjy1             = _mm_add_pd(fjy1,ty);
1045             fjz1             = _mm_add_pd(fjz1,tz);
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r12              = _mm_mul_pd(rsq12,rinv12);
1052
1053             /* Calculate table index by multiplying r with table scale and truncate to integer */
1054             rt               = _mm_mul_pd(r12,vftabscale);
1055             vfitab           = _mm_cvttpd_epi32(rt);
1056             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1057             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1058
1059             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1060             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1061             F                = _mm_setzero_pd();
1062             GMX_MM_TRANSPOSE2_PD(Y,F);
1063             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1064             H                = _mm_setzero_pd();
1065             GMX_MM_TRANSPOSE2_PD(G,H);
1066             Heps             = _mm_mul_pd(vfeps,H);
1067             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1068             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1069             velec            = _mm_mul_pd(qq12,VV);
1070             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1071             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1072
1073             /* Update potential sum for this i atom from the interaction with this j atom. */
1074             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1075             velecsum         = _mm_add_pd(velecsum,velec);
1076
1077             fscal            = felec;
1078
1079             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1080
1081             /* Calculate temporary vectorial force */
1082             tx               = _mm_mul_pd(fscal,dx12);
1083             ty               = _mm_mul_pd(fscal,dy12);
1084             tz               = _mm_mul_pd(fscal,dz12);
1085
1086             /* Update vectorial force */
1087             fix1             = _mm_add_pd(fix1,tx);
1088             fiy1             = _mm_add_pd(fiy1,ty);
1089             fiz1             = _mm_add_pd(fiz1,tz);
1090
1091             fjx2             = _mm_add_pd(fjx2,tx);
1092             fjy2             = _mm_add_pd(fjy2,ty);
1093             fjz2             = _mm_add_pd(fjz2,tz);
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r20              = _mm_mul_pd(rsq20,rinv20);
1100
1101             /* Calculate table index by multiplying r with table scale and truncate to integer */
1102             rt               = _mm_mul_pd(r20,vftabscale);
1103             vfitab           = _mm_cvttpd_epi32(rt);
1104             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1105             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1106
1107             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1109             F                = _mm_setzero_pd();
1110             GMX_MM_TRANSPOSE2_PD(Y,F);
1111             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1112             H                = _mm_setzero_pd();
1113             GMX_MM_TRANSPOSE2_PD(G,H);
1114             Heps             = _mm_mul_pd(vfeps,H);
1115             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1116             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1117             velec            = _mm_mul_pd(qq20,VV);
1118             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1119             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1120
1121             /* Update potential sum for this i atom from the interaction with this j atom. */
1122             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1123             velecsum         = _mm_add_pd(velecsum,velec);
1124
1125             fscal            = felec;
1126
1127             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128
1129             /* Calculate temporary vectorial force */
1130             tx               = _mm_mul_pd(fscal,dx20);
1131             ty               = _mm_mul_pd(fscal,dy20);
1132             tz               = _mm_mul_pd(fscal,dz20);
1133
1134             /* Update vectorial force */
1135             fix2             = _mm_add_pd(fix2,tx);
1136             fiy2             = _mm_add_pd(fiy2,ty);
1137             fiz2             = _mm_add_pd(fiz2,tz);
1138
1139             fjx0             = _mm_add_pd(fjx0,tx);
1140             fjy0             = _mm_add_pd(fjy0,ty);
1141             fjz0             = _mm_add_pd(fjz0,tz);
1142
1143             /**************************
1144              * CALCULATE INTERACTIONS *
1145              **************************/
1146
1147             r21              = _mm_mul_pd(rsq21,rinv21);
1148
1149             /* Calculate table index by multiplying r with table scale and truncate to integer */
1150             rt               = _mm_mul_pd(r21,vftabscale);
1151             vfitab           = _mm_cvttpd_epi32(rt);
1152             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1153             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1154
1155             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1156             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1157             F                = _mm_setzero_pd();
1158             GMX_MM_TRANSPOSE2_PD(Y,F);
1159             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1160             H                = _mm_setzero_pd();
1161             GMX_MM_TRANSPOSE2_PD(G,H);
1162             Heps             = _mm_mul_pd(vfeps,H);
1163             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1164             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1165             velec            = _mm_mul_pd(qq21,VV);
1166             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1167             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1168
1169             /* Update potential sum for this i atom from the interaction with this j atom. */
1170             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1171             velecsum         = _mm_add_pd(velecsum,velec);
1172
1173             fscal            = felec;
1174
1175             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1176
1177             /* Calculate temporary vectorial force */
1178             tx               = _mm_mul_pd(fscal,dx21);
1179             ty               = _mm_mul_pd(fscal,dy21);
1180             tz               = _mm_mul_pd(fscal,dz21);
1181
1182             /* Update vectorial force */
1183             fix2             = _mm_add_pd(fix2,tx);
1184             fiy2             = _mm_add_pd(fiy2,ty);
1185             fiz2             = _mm_add_pd(fiz2,tz);
1186
1187             fjx1             = _mm_add_pd(fjx1,tx);
1188             fjy1             = _mm_add_pd(fjy1,ty);
1189             fjz1             = _mm_add_pd(fjz1,tz);
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             r22              = _mm_mul_pd(rsq22,rinv22);
1196
1197             /* Calculate table index by multiplying r with table scale and truncate to integer */
1198             rt               = _mm_mul_pd(r22,vftabscale);
1199             vfitab           = _mm_cvttpd_epi32(rt);
1200             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1201             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1202
1203             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1204             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1205             F                = _mm_setzero_pd();
1206             GMX_MM_TRANSPOSE2_PD(Y,F);
1207             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1208             H                = _mm_setzero_pd();
1209             GMX_MM_TRANSPOSE2_PD(G,H);
1210             Heps             = _mm_mul_pd(vfeps,H);
1211             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1212             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1213             velec            = _mm_mul_pd(qq22,VV);
1214             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1215             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1216
1217             /* Update potential sum for this i atom from the interaction with this j atom. */
1218             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1219             velecsum         = _mm_add_pd(velecsum,velec);
1220
1221             fscal            = felec;
1222
1223             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1224
1225             /* Calculate temporary vectorial force */
1226             tx               = _mm_mul_pd(fscal,dx22);
1227             ty               = _mm_mul_pd(fscal,dy22);
1228             tz               = _mm_mul_pd(fscal,dz22);
1229
1230             /* Update vectorial force */
1231             fix2             = _mm_add_pd(fix2,tx);
1232             fiy2             = _mm_add_pd(fiy2,ty);
1233             fiz2             = _mm_add_pd(fiz2,tz);
1234
1235             fjx2             = _mm_add_pd(fjx2,tx);
1236             fjy2             = _mm_add_pd(fjy2,ty);
1237             fjz2             = _mm_add_pd(fjz2,tz);
1238
1239             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1240
1241             /* Inner loop uses 417 flops */
1242         }
1243
1244         /* End of innermost loop */
1245
1246         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1247                                               f+i_coord_offset,fshift+i_shift_offset);
1248
1249         ggid                        = gid[iidx];
1250         /* Update potential energies */
1251         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1252         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1253
1254         /* Increment number of inner iterations */
1255         inneriter                  += j_index_end - j_index_start;
1256
1257         /* Outer loop uses 20 flops */
1258     }
1259
1260     /* Increment number of outer iterations */
1261     outeriter        += nri;
1262
1263     /* Update outer/inner flops */
1264
1265     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*417);
1266 }
1267 /*
1268  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse2_double
1269  * Electrostatics interaction: CubicSplineTable
1270  * VdW interaction:            CubicSplineTable
1271  * Geometry:                   Water3-Water3
1272  * Calculate force/pot:        Force
1273  */
1274 void
1275 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse2_double
1276                     (t_nblist * gmx_restrict                nlist,
1277                      rvec * gmx_restrict                    xx,
1278                      rvec * gmx_restrict                    ff,
1279                      t_forcerec * gmx_restrict              fr,
1280                      t_mdatoms * gmx_restrict               mdatoms,
1281                      nb_kernel_data_t * gmx_restrict        kernel_data,
1282                      t_nrnb * gmx_restrict                  nrnb)
1283 {
1284     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1285      * just 0 for non-waters.
1286      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1287      * jnr indices corresponding to data put in the four positions in the SIMD register.
1288      */
1289     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1290     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1291     int              jnrA,jnrB;
1292     int              j_coord_offsetA,j_coord_offsetB;
1293     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1294     real             rcutoff_scalar;
1295     real             *shiftvec,*fshift,*x,*f;
1296     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1297     int              vdwioffset0;
1298     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1299     int              vdwioffset1;
1300     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1301     int              vdwioffset2;
1302     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1303     int              vdwjidx0A,vdwjidx0B;
1304     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1305     int              vdwjidx1A,vdwjidx1B;
1306     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1307     int              vdwjidx2A,vdwjidx2B;
1308     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1309     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1310     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1311     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1312     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1313     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1314     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1315     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1316     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1317     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1318     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1319     real             *charge;
1320     int              nvdwtype;
1321     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1322     int              *vdwtype;
1323     real             *vdwparam;
1324     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1325     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1326     __m128i          vfitab;
1327     __m128i          ifour       = _mm_set1_epi32(4);
1328     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1329     real             *vftab;
1330     __m128d          dummy_mask,cutoff_mask;
1331     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1332     __m128d          one     = _mm_set1_pd(1.0);
1333     __m128d          two     = _mm_set1_pd(2.0);
1334     x                = xx[0];
1335     f                = ff[0];
1336
1337     nri              = nlist->nri;
1338     iinr             = nlist->iinr;
1339     jindex           = nlist->jindex;
1340     jjnr             = nlist->jjnr;
1341     shiftidx         = nlist->shift;
1342     gid              = nlist->gid;
1343     shiftvec         = fr->shift_vec[0];
1344     fshift           = fr->fshift[0];
1345     facel            = _mm_set1_pd(fr->epsfac);
1346     charge           = mdatoms->chargeA;
1347     nvdwtype         = fr->ntype;
1348     vdwparam         = fr->nbfp;
1349     vdwtype          = mdatoms->typeA;
1350
1351     vftab            = kernel_data->table_elec_vdw->data;
1352     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
1353
1354     /* Setup water-specific parameters */
1355     inr              = nlist->iinr[0];
1356     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1357     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1358     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1359     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1360
1361     jq0              = _mm_set1_pd(charge[inr+0]);
1362     jq1              = _mm_set1_pd(charge[inr+1]);
1363     jq2              = _mm_set1_pd(charge[inr+2]);
1364     vdwjidx0A        = 2*vdwtype[inr+0];
1365     qq00             = _mm_mul_pd(iq0,jq0);
1366     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1367     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1368     qq01             = _mm_mul_pd(iq0,jq1);
1369     qq02             = _mm_mul_pd(iq0,jq2);
1370     qq10             = _mm_mul_pd(iq1,jq0);
1371     qq11             = _mm_mul_pd(iq1,jq1);
1372     qq12             = _mm_mul_pd(iq1,jq2);
1373     qq20             = _mm_mul_pd(iq2,jq0);
1374     qq21             = _mm_mul_pd(iq2,jq1);
1375     qq22             = _mm_mul_pd(iq2,jq2);
1376
1377     /* Avoid stupid compiler warnings */
1378     jnrA = jnrB = 0;
1379     j_coord_offsetA = 0;
1380     j_coord_offsetB = 0;
1381
1382     outeriter        = 0;
1383     inneriter        = 0;
1384
1385     /* Start outer loop over neighborlists */
1386     for(iidx=0; iidx<nri; iidx++)
1387     {
1388         /* Load shift vector for this list */
1389         i_shift_offset   = DIM*shiftidx[iidx];
1390
1391         /* Load limits for loop over neighbors */
1392         j_index_start    = jindex[iidx];
1393         j_index_end      = jindex[iidx+1];
1394
1395         /* Get outer coordinate index */
1396         inr              = iinr[iidx];
1397         i_coord_offset   = DIM*inr;
1398
1399         /* Load i particle coords and add shift vector */
1400         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1401                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1402
1403         fix0             = _mm_setzero_pd();
1404         fiy0             = _mm_setzero_pd();
1405         fiz0             = _mm_setzero_pd();
1406         fix1             = _mm_setzero_pd();
1407         fiy1             = _mm_setzero_pd();
1408         fiz1             = _mm_setzero_pd();
1409         fix2             = _mm_setzero_pd();
1410         fiy2             = _mm_setzero_pd();
1411         fiz2             = _mm_setzero_pd();
1412
1413         /* Start inner kernel loop */
1414         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1415         {
1416
1417             /* Get j neighbor index, and coordinate index */
1418             jnrA             = jjnr[jidx];
1419             jnrB             = jjnr[jidx+1];
1420             j_coord_offsetA  = DIM*jnrA;
1421             j_coord_offsetB  = DIM*jnrB;
1422
1423             /* load j atom coordinates */
1424             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1425                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1426
1427             /* Calculate displacement vector */
1428             dx00             = _mm_sub_pd(ix0,jx0);
1429             dy00             = _mm_sub_pd(iy0,jy0);
1430             dz00             = _mm_sub_pd(iz0,jz0);
1431             dx01             = _mm_sub_pd(ix0,jx1);
1432             dy01             = _mm_sub_pd(iy0,jy1);
1433             dz01             = _mm_sub_pd(iz0,jz1);
1434             dx02             = _mm_sub_pd(ix0,jx2);
1435             dy02             = _mm_sub_pd(iy0,jy2);
1436             dz02             = _mm_sub_pd(iz0,jz2);
1437             dx10             = _mm_sub_pd(ix1,jx0);
1438             dy10             = _mm_sub_pd(iy1,jy0);
1439             dz10             = _mm_sub_pd(iz1,jz0);
1440             dx11             = _mm_sub_pd(ix1,jx1);
1441             dy11             = _mm_sub_pd(iy1,jy1);
1442             dz11             = _mm_sub_pd(iz1,jz1);
1443             dx12             = _mm_sub_pd(ix1,jx2);
1444             dy12             = _mm_sub_pd(iy1,jy2);
1445             dz12             = _mm_sub_pd(iz1,jz2);
1446             dx20             = _mm_sub_pd(ix2,jx0);
1447             dy20             = _mm_sub_pd(iy2,jy0);
1448             dz20             = _mm_sub_pd(iz2,jz0);
1449             dx21             = _mm_sub_pd(ix2,jx1);
1450             dy21             = _mm_sub_pd(iy2,jy1);
1451             dz21             = _mm_sub_pd(iz2,jz1);
1452             dx22             = _mm_sub_pd(ix2,jx2);
1453             dy22             = _mm_sub_pd(iy2,jy2);
1454             dz22             = _mm_sub_pd(iz2,jz2);
1455
1456             /* Calculate squared distance and things based on it */
1457             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1458             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1459             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1460             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1461             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1462             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1463             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1464             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1465             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1466
1467             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1468             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1469             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1470             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1471             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1472             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1473             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1474             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1475             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1476
1477             fjx0             = _mm_setzero_pd();
1478             fjy0             = _mm_setzero_pd();
1479             fjz0             = _mm_setzero_pd();
1480             fjx1             = _mm_setzero_pd();
1481             fjy1             = _mm_setzero_pd();
1482             fjz1             = _mm_setzero_pd();
1483             fjx2             = _mm_setzero_pd();
1484             fjy2             = _mm_setzero_pd();
1485             fjz2             = _mm_setzero_pd();
1486
1487             /**************************
1488              * CALCULATE INTERACTIONS *
1489              **************************/
1490
1491             r00              = _mm_mul_pd(rsq00,rinv00);
1492
1493             /* Calculate table index by multiplying r with table scale and truncate to integer */
1494             rt               = _mm_mul_pd(r00,vftabscale);
1495             vfitab           = _mm_cvttpd_epi32(rt);
1496             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1497             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1498
1499             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1500             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1501             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1502             GMX_MM_TRANSPOSE2_PD(Y,F);
1503             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1504             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1505             GMX_MM_TRANSPOSE2_PD(G,H);
1506             Heps             = _mm_mul_pd(vfeps,H);
1507             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1508             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1509             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1510
1511             /* CUBIC SPLINE TABLE DISPERSION */
1512             vfitab           = _mm_add_epi32(vfitab,ifour);
1513             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1514             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1515             GMX_MM_TRANSPOSE2_PD(Y,F);
1516             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1517             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1518             GMX_MM_TRANSPOSE2_PD(G,H);
1519             Heps             = _mm_mul_pd(vfeps,H);
1520             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1521             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1522             fvdw6            = _mm_mul_pd(c6_00,FF);
1523
1524             /* CUBIC SPLINE TABLE REPULSION */
1525             vfitab           = _mm_add_epi32(vfitab,ifour);
1526             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1527             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1528             GMX_MM_TRANSPOSE2_PD(Y,F);
1529             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1530             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1531             GMX_MM_TRANSPOSE2_PD(G,H);
1532             Heps             = _mm_mul_pd(vfeps,H);
1533             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1534             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1535             fvdw12           = _mm_mul_pd(c12_00,FF);
1536             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1537
1538             fscal            = _mm_add_pd(felec,fvdw);
1539
1540             /* Calculate temporary vectorial force */
1541             tx               = _mm_mul_pd(fscal,dx00);
1542             ty               = _mm_mul_pd(fscal,dy00);
1543             tz               = _mm_mul_pd(fscal,dz00);
1544
1545             /* Update vectorial force */
1546             fix0             = _mm_add_pd(fix0,tx);
1547             fiy0             = _mm_add_pd(fiy0,ty);
1548             fiz0             = _mm_add_pd(fiz0,tz);
1549
1550             fjx0             = _mm_add_pd(fjx0,tx);
1551             fjy0             = _mm_add_pd(fjy0,ty);
1552             fjz0             = _mm_add_pd(fjz0,tz);
1553
1554             /**************************
1555              * CALCULATE INTERACTIONS *
1556              **************************/
1557
1558             r01              = _mm_mul_pd(rsq01,rinv01);
1559
1560             /* Calculate table index by multiplying r with table scale and truncate to integer */
1561             rt               = _mm_mul_pd(r01,vftabscale);
1562             vfitab           = _mm_cvttpd_epi32(rt);
1563             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1564             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1565
1566             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1567             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1568             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1569             GMX_MM_TRANSPOSE2_PD(Y,F);
1570             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1571             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1572             GMX_MM_TRANSPOSE2_PD(G,H);
1573             Heps             = _mm_mul_pd(vfeps,H);
1574             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1575             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1576             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1577
1578             fscal            = felec;
1579
1580             /* Calculate temporary vectorial force */
1581             tx               = _mm_mul_pd(fscal,dx01);
1582             ty               = _mm_mul_pd(fscal,dy01);
1583             tz               = _mm_mul_pd(fscal,dz01);
1584
1585             /* Update vectorial force */
1586             fix0             = _mm_add_pd(fix0,tx);
1587             fiy0             = _mm_add_pd(fiy0,ty);
1588             fiz0             = _mm_add_pd(fiz0,tz);
1589
1590             fjx1             = _mm_add_pd(fjx1,tx);
1591             fjy1             = _mm_add_pd(fjy1,ty);
1592             fjz1             = _mm_add_pd(fjz1,tz);
1593
1594             /**************************
1595              * CALCULATE INTERACTIONS *
1596              **************************/
1597
1598             r02              = _mm_mul_pd(rsq02,rinv02);
1599
1600             /* Calculate table index by multiplying r with table scale and truncate to integer */
1601             rt               = _mm_mul_pd(r02,vftabscale);
1602             vfitab           = _mm_cvttpd_epi32(rt);
1603             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1604             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1605
1606             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1607             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1608             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1609             GMX_MM_TRANSPOSE2_PD(Y,F);
1610             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1611             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1612             GMX_MM_TRANSPOSE2_PD(G,H);
1613             Heps             = _mm_mul_pd(vfeps,H);
1614             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1615             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1616             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1617
1618             fscal            = felec;
1619
1620             /* Calculate temporary vectorial force */
1621             tx               = _mm_mul_pd(fscal,dx02);
1622             ty               = _mm_mul_pd(fscal,dy02);
1623             tz               = _mm_mul_pd(fscal,dz02);
1624
1625             /* Update vectorial force */
1626             fix0             = _mm_add_pd(fix0,tx);
1627             fiy0             = _mm_add_pd(fiy0,ty);
1628             fiz0             = _mm_add_pd(fiz0,tz);
1629
1630             fjx2             = _mm_add_pd(fjx2,tx);
1631             fjy2             = _mm_add_pd(fjy2,ty);
1632             fjz2             = _mm_add_pd(fjz2,tz);
1633
1634             /**************************
1635              * CALCULATE INTERACTIONS *
1636              **************************/
1637
1638             r10              = _mm_mul_pd(rsq10,rinv10);
1639
1640             /* Calculate table index by multiplying r with table scale and truncate to integer */
1641             rt               = _mm_mul_pd(r10,vftabscale);
1642             vfitab           = _mm_cvttpd_epi32(rt);
1643             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1644             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1645
1646             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1647             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1648             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1649             GMX_MM_TRANSPOSE2_PD(Y,F);
1650             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1651             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1652             GMX_MM_TRANSPOSE2_PD(G,H);
1653             Heps             = _mm_mul_pd(vfeps,H);
1654             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1655             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1656             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1657
1658             fscal            = felec;
1659
1660             /* Calculate temporary vectorial force */
1661             tx               = _mm_mul_pd(fscal,dx10);
1662             ty               = _mm_mul_pd(fscal,dy10);
1663             tz               = _mm_mul_pd(fscal,dz10);
1664
1665             /* Update vectorial force */
1666             fix1             = _mm_add_pd(fix1,tx);
1667             fiy1             = _mm_add_pd(fiy1,ty);
1668             fiz1             = _mm_add_pd(fiz1,tz);
1669
1670             fjx0             = _mm_add_pd(fjx0,tx);
1671             fjy0             = _mm_add_pd(fjy0,ty);
1672             fjz0             = _mm_add_pd(fjz0,tz);
1673
1674             /**************************
1675              * CALCULATE INTERACTIONS *
1676              **************************/
1677
1678             r11              = _mm_mul_pd(rsq11,rinv11);
1679
1680             /* Calculate table index by multiplying r with table scale and truncate to integer */
1681             rt               = _mm_mul_pd(r11,vftabscale);
1682             vfitab           = _mm_cvttpd_epi32(rt);
1683             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1684             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1685
1686             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1687             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1688             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1689             GMX_MM_TRANSPOSE2_PD(Y,F);
1690             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1691             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1692             GMX_MM_TRANSPOSE2_PD(G,H);
1693             Heps             = _mm_mul_pd(vfeps,H);
1694             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1695             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1696             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1697
1698             fscal            = felec;
1699
1700             /* Calculate temporary vectorial force */
1701             tx               = _mm_mul_pd(fscal,dx11);
1702             ty               = _mm_mul_pd(fscal,dy11);
1703             tz               = _mm_mul_pd(fscal,dz11);
1704
1705             /* Update vectorial force */
1706             fix1             = _mm_add_pd(fix1,tx);
1707             fiy1             = _mm_add_pd(fiy1,ty);
1708             fiz1             = _mm_add_pd(fiz1,tz);
1709
1710             fjx1             = _mm_add_pd(fjx1,tx);
1711             fjy1             = _mm_add_pd(fjy1,ty);
1712             fjz1             = _mm_add_pd(fjz1,tz);
1713
1714             /**************************
1715              * CALCULATE INTERACTIONS *
1716              **************************/
1717
1718             r12              = _mm_mul_pd(rsq12,rinv12);
1719
1720             /* Calculate table index by multiplying r with table scale and truncate to integer */
1721             rt               = _mm_mul_pd(r12,vftabscale);
1722             vfitab           = _mm_cvttpd_epi32(rt);
1723             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1724             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1725
1726             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1727             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1728             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1729             GMX_MM_TRANSPOSE2_PD(Y,F);
1730             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1731             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1732             GMX_MM_TRANSPOSE2_PD(G,H);
1733             Heps             = _mm_mul_pd(vfeps,H);
1734             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1735             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1736             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1737
1738             fscal            = felec;
1739
1740             /* Calculate temporary vectorial force */
1741             tx               = _mm_mul_pd(fscal,dx12);
1742             ty               = _mm_mul_pd(fscal,dy12);
1743             tz               = _mm_mul_pd(fscal,dz12);
1744
1745             /* Update vectorial force */
1746             fix1             = _mm_add_pd(fix1,tx);
1747             fiy1             = _mm_add_pd(fiy1,ty);
1748             fiz1             = _mm_add_pd(fiz1,tz);
1749
1750             fjx2             = _mm_add_pd(fjx2,tx);
1751             fjy2             = _mm_add_pd(fjy2,ty);
1752             fjz2             = _mm_add_pd(fjz2,tz);
1753
1754             /**************************
1755              * CALCULATE INTERACTIONS *
1756              **************************/
1757
1758             r20              = _mm_mul_pd(rsq20,rinv20);
1759
1760             /* Calculate table index by multiplying r with table scale and truncate to integer */
1761             rt               = _mm_mul_pd(r20,vftabscale);
1762             vfitab           = _mm_cvttpd_epi32(rt);
1763             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1764             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1765
1766             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1767             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1768             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1769             GMX_MM_TRANSPOSE2_PD(Y,F);
1770             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1771             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1772             GMX_MM_TRANSPOSE2_PD(G,H);
1773             Heps             = _mm_mul_pd(vfeps,H);
1774             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1775             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1776             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1777
1778             fscal            = felec;
1779
1780             /* Calculate temporary vectorial force */
1781             tx               = _mm_mul_pd(fscal,dx20);
1782             ty               = _mm_mul_pd(fscal,dy20);
1783             tz               = _mm_mul_pd(fscal,dz20);
1784
1785             /* Update vectorial force */
1786             fix2             = _mm_add_pd(fix2,tx);
1787             fiy2             = _mm_add_pd(fiy2,ty);
1788             fiz2             = _mm_add_pd(fiz2,tz);
1789
1790             fjx0             = _mm_add_pd(fjx0,tx);
1791             fjy0             = _mm_add_pd(fjy0,ty);
1792             fjz0             = _mm_add_pd(fjz0,tz);
1793
1794             /**************************
1795              * CALCULATE INTERACTIONS *
1796              **************************/
1797
1798             r21              = _mm_mul_pd(rsq21,rinv21);
1799
1800             /* Calculate table index by multiplying r with table scale and truncate to integer */
1801             rt               = _mm_mul_pd(r21,vftabscale);
1802             vfitab           = _mm_cvttpd_epi32(rt);
1803             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1804             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1805
1806             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1807             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1808             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1809             GMX_MM_TRANSPOSE2_PD(Y,F);
1810             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1811             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1812             GMX_MM_TRANSPOSE2_PD(G,H);
1813             Heps             = _mm_mul_pd(vfeps,H);
1814             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1815             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1816             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1817
1818             fscal            = felec;
1819
1820             /* Calculate temporary vectorial force */
1821             tx               = _mm_mul_pd(fscal,dx21);
1822             ty               = _mm_mul_pd(fscal,dy21);
1823             tz               = _mm_mul_pd(fscal,dz21);
1824
1825             /* Update vectorial force */
1826             fix2             = _mm_add_pd(fix2,tx);
1827             fiy2             = _mm_add_pd(fiy2,ty);
1828             fiz2             = _mm_add_pd(fiz2,tz);
1829
1830             fjx1             = _mm_add_pd(fjx1,tx);
1831             fjy1             = _mm_add_pd(fjy1,ty);
1832             fjz1             = _mm_add_pd(fjz1,tz);
1833
1834             /**************************
1835              * CALCULATE INTERACTIONS *
1836              **************************/
1837
1838             r22              = _mm_mul_pd(rsq22,rinv22);
1839
1840             /* Calculate table index by multiplying r with table scale and truncate to integer */
1841             rt               = _mm_mul_pd(r22,vftabscale);
1842             vfitab           = _mm_cvttpd_epi32(rt);
1843             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1844             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1845
1846             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1847             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1848             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1849             GMX_MM_TRANSPOSE2_PD(Y,F);
1850             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1851             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1852             GMX_MM_TRANSPOSE2_PD(G,H);
1853             Heps             = _mm_mul_pd(vfeps,H);
1854             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1855             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1856             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1857
1858             fscal            = felec;
1859
1860             /* Calculate temporary vectorial force */
1861             tx               = _mm_mul_pd(fscal,dx22);
1862             ty               = _mm_mul_pd(fscal,dy22);
1863             tz               = _mm_mul_pd(fscal,dz22);
1864
1865             /* Update vectorial force */
1866             fix2             = _mm_add_pd(fix2,tx);
1867             fiy2             = _mm_add_pd(fiy2,ty);
1868             fiz2             = _mm_add_pd(fiz2,tz);
1869
1870             fjx2             = _mm_add_pd(fjx2,tx);
1871             fjy2             = _mm_add_pd(fjy2,ty);
1872             fjz2             = _mm_add_pd(fjz2,tz);
1873
1874             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1875
1876             /* Inner loop uses 373 flops */
1877         }
1878
1879         if(jidx<j_index_end)
1880         {
1881
1882             jnrA             = jjnr[jidx];
1883             j_coord_offsetA  = DIM*jnrA;
1884
1885             /* load j atom coordinates */
1886             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1887                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1888
1889             /* Calculate displacement vector */
1890             dx00             = _mm_sub_pd(ix0,jx0);
1891             dy00             = _mm_sub_pd(iy0,jy0);
1892             dz00             = _mm_sub_pd(iz0,jz0);
1893             dx01             = _mm_sub_pd(ix0,jx1);
1894             dy01             = _mm_sub_pd(iy0,jy1);
1895             dz01             = _mm_sub_pd(iz0,jz1);
1896             dx02             = _mm_sub_pd(ix0,jx2);
1897             dy02             = _mm_sub_pd(iy0,jy2);
1898             dz02             = _mm_sub_pd(iz0,jz2);
1899             dx10             = _mm_sub_pd(ix1,jx0);
1900             dy10             = _mm_sub_pd(iy1,jy0);
1901             dz10             = _mm_sub_pd(iz1,jz0);
1902             dx11             = _mm_sub_pd(ix1,jx1);
1903             dy11             = _mm_sub_pd(iy1,jy1);
1904             dz11             = _mm_sub_pd(iz1,jz1);
1905             dx12             = _mm_sub_pd(ix1,jx2);
1906             dy12             = _mm_sub_pd(iy1,jy2);
1907             dz12             = _mm_sub_pd(iz1,jz2);
1908             dx20             = _mm_sub_pd(ix2,jx0);
1909             dy20             = _mm_sub_pd(iy2,jy0);
1910             dz20             = _mm_sub_pd(iz2,jz0);
1911             dx21             = _mm_sub_pd(ix2,jx1);
1912             dy21             = _mm_sub_pd(iy2,jy1);
1913             dz21             = _mm_sub_pd(iz2,jz1);
1914             dx22             = _mm_sub_pd(ix2,jx2);
1915             dy22             = _mm_sub_pd(iy2,jy2);
1916             dz22             = _mm_sub_pd(iz2,jz2);
1917
1918             /* Calculate squared distance and things based on it */
1919             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1920             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1921             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1922             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1923             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1924             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1925             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1926             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1927             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1928
1929             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1930             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1931             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1932             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1933             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1934             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1935             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1936             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1937             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1938
1939             fjx0             = _mm_setzero_pd();
1940             fjy0             = _mm_setzero_pd();
1941             fjz0             = _mm_setzero_pd();
1942             fjx1             = _mm_setzero_pd();
1943             fjy1             = _mm_setzero_pd();
1944             fjz1             = _mm_setzero_pd();
1945             fjx2             = _mm_setzero_pd();
1946             fjy2             = _mm_setzero_pd();
1947             fjz2             = _mm_setzero_pd();
1948
1949             /**************************
1950              * CALCULATE INTERACTIONS *
1951              **************************/
1952
1953             r00              = _mm_mul_pd(rsq00,rinv00);
1954
1955             /* Calculate table index by multiplying r with table scale and truncate to integer */
1956             rt               = _mm_mul_pd(r00,vftabscale);
1957             vfitab           = _mm_cvttpd_epi32(rt);
1958             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1959             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1960
1961             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1962             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1963             F                = _mm_setzero_pd();
1964             GMX_MM_TRANSPOSE2_PD(Y,F);
1965             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1966             H                = _mm_setzero_pd();
1967             GMX_MM_TRANSPOSE2_PD(G,H);
1968             Heps             = _mm_mul_pd(vfeps,H);
1969             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1970             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1971             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1972
1973             /* CUBIC SPLINE TABLE DISPERSION */
1974             vfitab           = _mm_add_epi32(vfitab,ifour);
1975             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1976             F                = _mm_setzero_pd();
1977             GMX_MM_TRANSPOSE2_PD(Y,F);
1978             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1979             H                = _mm_setzero_pd();
1980             GMX_MM_TRANSPOSE2_PD(G,H);
1981             Heps             = _mm_mul_pd(vfeps,H);
1982             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1983             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1984             fvdw6            = _mm_mul_pd(c6_00,FF);
1985
1986             /* CUBIC SPLINE TABLE REPULSION */
1987             vfitab           = _mm_add_epi32(vfitab,ifour);
1988             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1989             F                = _mm_setzero_pd();
1990             GMX_MM_TRANSPOSE2_PD(Y,F);
1991             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1992             H                = _mm_setzero_pd();
1993             GMX_MM_TRANSPOSE2_PD(G,H);
1994             Heps             = _mm_mul_pd(vfeps,H);
1995             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1996             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1997             fvdw12           = _mm_mul_pd(c12_00,FF);
1998             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1999
2000             fscal            = _mm_add_pd(felec,fvdw);
2001
2002             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2003
2004             /* Calculate temporary vectorial force */
2005             tx               = _mm_mul_pd(fscal,dx00);
2006             ty               = _mm_mul_pd(fscal,dy00);
2007             tz               = _mm_mul_pd(fscal,dz00);
2008
2009             /* Update vectorial force */
2010             fix0             = _mm_add_pd(fix0,tx);
2011             fiy0             = _mm_add_pd(fiy0,ty);
2012             fiz0             = _mm_add_pd(fiz0,tz);
2013
2014             fjx0             = _mm_add_pd(fjx0,tx);
2015             fjy0             = _mm_add_pd(fjy0,ty);
2016             fjz0             = _mm_add_pd(fjz0,tz);
2017
2018             /**************************
2019              * CALCULATE INTERACTIONS *
2020              **************************/
2021
2022             r01              = _mm_mul_pd(rsq01,rinv01);
2023
2024             /* Calculate table index by multiplying r with table scale and truncate to integer */
2025             rt               = _mm_mul_pd(r01,vftabscale);
2026             vfitab           = _mm_cvttpd_epi32(rt);
2027             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2028             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2029
2030             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2031             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2032             F                = _mm_setzero_pd();
2033             GMX_MM_TRANSPOSE2_PD(Y,F);
2034             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2035             H                = _mm_setzero_pd();
2036             GMX_MM_TRANSPOSE2_PD(G,H);
2037             Heps             = _mm_mul_pd(vfeps,H);
2038             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2039             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2040             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
2041
2042             fscal            = felec;
2043
2044             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2045
2046             /* Calculate temporary vectorial force */
2047             tx               = _mm_mul_pd(fscal,dx01);
2048             ty               = _mm_mul_pd(fscal,dy01);
2049             tz               = _mm_mul_pd(fscal,dz01);
2050
2051             /* Update vectorial force */
2052             fix0             = _mm_add_pd(fix0,tx);
2053             fiy0             = _mm_add_pd(fiy0,ty);
2054             fiz0             = _mm_add_pd(fiz0,tz);
2055
2056             fjx1             = _mm_add_pd(fjx1,tx);
2057             fjy1             = _mm_add_pd(fjy1,ty);
2058             fjz1             = _mm_add_pd(fjz1,tz);
2059
2060             /**************************
2061              * CALCULATE INTERACTIONS *
2062              **************************/
2063
2064             r02              = _mm_mul_pd(rsq02,rinv02);
2065
2066             /* Calculate table index by multiplying r with table scale and truncate to integer */
2067             rt               = _mm_mul_pd(r02,vftabscale);
2068             vfitab           = _mm_cvttpd_epi32(rt);
2069             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2070             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2071
2072             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2073             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2074             F                = _mm_setzero_pd();
2075             GMX_MM_TRANSPOSE2_PD(Y,F);
2076             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2077             H                = _mm_setzero_pd();
2078             GMX_MM_TRANSPOSE2_PD(G,H);
2079             Heps             = _mm_mul_pd(vfeps,H);
2080             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2081             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2082             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
2083
2084             fscal            = felec;
2085
2086             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2087
2088             /* Calculate temporary vectorial force */
2089             tx               = _mm_mul_pd(fscal,dx02);
2090             ty               = _mm_mul_pd(fscal,dy02);
2091             tz               = _mm_mul_pd(fscal,dz02);
2092
2093             /* Update vectorial force */
2094             fix0             = _mm_add_pd(fix0,tx);
2095             fiy0             = _mm_add_pd(fiy0,ty);
2096             fiz0             = _mm_add_pd(fiz0,tz);
2097
2098             fjx2             = _mm_add_pd(fjx2,tx);
2099             fjy2             = _mm_add_pd(fjy2,ty);
2100             fjz2             = _mm_add_pd(fjz2,tz);
2101
2102             /**************************
2103              * CALCULATE INTERACTIONS *
2104              **************************/
2105
2106             r10              = _mm_mul_pd(rsq10,rinv10);
2107
2108             /* Calculate table index by multiplying r with table scale and truncate to integer */
2109             rt               = _mm_mul_pd(r10,vftabscale);
2110             vfitab           = _mm_cvttpd_epi32(rt);
2111             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2112             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2113
2114             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2115             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2116             F                = _mm_setzero_pd();
2117             GMX_MM_TRANSPOSE2_PD(Y,F);
2118             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2119             H                = _mm_setzero_pd();
2120             GMX_MM_TRANSPOSE2_PD(G,H);
2121             Heps             = _mm_mul_pd(vfeps,H);
2122             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2123             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2124             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2125
2126             fscal            = felec;
2127
2128             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2129
2130             /* Calculate temporary vectorial force */
2131             tx               = _mm_mul_pd(fscal,dx10);
2132             ty               = _mm_mul_pd(fscal,dy10);
2133             tz               = _mm_mul_pd(fscal,dz10);
2134
2135             /* Update vectorial force */
2136             fix1             = _mm_add_pd(fix1,tx);
2137             fiy1             = _mm_add_pd(fiy1,ty);
2138             fiz1             = _mm_add_pd(fiz1,tz);
2139
2140             fjx0             = _mm_add_pd(fjx0,tx);
2141             fjy0             = _mm_add_pd(fjy0,ty);
2142             fjz0             = _mm_add_pd(fjz0,tz);
2143
2144             /**************************
2145              * CALCULATE INTERACTIONS *
2146              **************************/
2147
2148             r11              = _mm_mul_pd(rsq11,rinv11);
2149
2150             /* Calculate table index by multiplying r with table scale and truncate to integer */
2151             rt               = _mm_mul_pd(r11,vftabscale);
2152             vfitab           = _mm_cvttpd_epi32(rt);
2153             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2154             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2155
2156             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2157             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2158             F                = _mm_setzero_pd();
2159             GMX_MM_TRANSPOSE2_PD(Y,F);
2160             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2161             H                = _mm_setzero_pd();
2162             GMX_MM_TRANSPOSE2_PD(G,H);
2163             Heps             = _mm_mul_pd(vfeps,H);
2164             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2165             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2166             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2167
2168             fscal            = felec;
2169
2170             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2171
2172             /* Calculate temporary vectorial force */
2173             tx               = _mm_mul_pd(fscal,dx11);
2174             ty               = _mm_mul_pd(fscal,dy11);
2175             tz               = _mm_mul_pd(fscal,dz11);
2176
2177             /* Update vectorial force */
2178             fix1             = _mm_add_pd(fix1,tx);
2179             fiy1             = _mm_add_pd(fiy1,ty);
2180             fiz1             = _mm_add_pd(fiz1,tz);
2181
2182             fjx1             = _mm_add_pd(fjx1,tx);
2183             fjy1             = _mm_add_pd(fjy1,ty);
2184             fjz1             = _mm_add_pd(fjz1,tz);
2185
2186             /**************************
2187              * CALCULATE INTERACTIONS *
2188              **************************/
2189
2190             r12              = _mm_mul_pd(rsq12,rinv12);
2191
2192             /* Calculate table index by multiplying r with table scale and truncate to integer */
2193             rt               = _mm_mul_pd(r12,vftabscale);
2194             vfitab           = _mm_cvttpd_epi32(rt);
2195             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2196             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2197
2198             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2199             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2200             F                = _mm_setzero_pd();
2201             GMX_MM_TRANSPOSE2_PD(Y,F);
2202             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2203             H                = _mm_setzero_pd();
2204             GMX_MM_TRANSPOSE2_PD(G,H);
2205             Heps             = _mm_mul_pd(vfeps,H);
2206             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2207             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2208             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2209
2210             fscal            = felec;
2211
2212             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2213
2214             /* Calculate temporary vectorial force */
2215             tx               = _mm_mul_pd(fscal,dx12);
2216             ty               = _mm_mul_pd(fscal,dy12);
2217             tz               = _mm_mul_pd(fscal,dz12);
2218
2219             /* Update vectorial force */
2220             fix1             = _mm_add_pd(fix1,tx);
2221             fiy1             = _mm_add_pd(fiy1,ty);
2222             fiz1             = _mm_add_pd(fiz1,tz);
2223
2224             fjx2             = _mm_add_pd(fjx2,tx);
2225             fjy2             = _mm_add_pd(fjy2,ty);
2226             fjz2             = _mm_add_pd(fjz2,tz);
2227
2228             /**************************
2229              * CALCULATE INTERACTIONS *
2230              **************************/
2231
2232             r20              = _mm_mul_pd(rsq20,rinv20);
2233
2234             /* Calculate table index by multiplying r with table scale and truncate to integer */
2235             rt               = _mm_mul_pd(r20,vftabscale);
2236             vfitab           = _mm_cvttpd_epi32(rt);
2237             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2238             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2239
2240             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2241             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2242             F                = _mm_setzero_pd();
2243             GMX_MM_TRANSPOSE2_PD(Y,F);
2244             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2245             H                = _mm_setzero_pd();
2246             GMX_MM_TRANSPOSE2_PD(G,H);
2247             Heps             = _mm_mul_pd(vfeps,H);
2248             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2249             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2250             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2251
2252             fscal            = felec;
2253
2254             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2255
2256             /* Calculate temporary vectorial force */
2257             tx               = _mm_mul_pd(fscal,dx20);
2258             ty               = _mm_mul_pd(fscal,dy20);
2259             tz               = _mm_mul_pd(fscal,dz20);
2260
2261             /* Update vectorial force */
2262             fix2             = _mm_add_pd(fix2,tx);
2263             fiy2             = _mm_add_pd(fiy2,ty);
2264             fiz2             = _mm_add_pd(fiz2,tz);
2265
2266             fjx0             = _mm_add_pd(fjx0,tx);
2267             fjy0             = _mm_add_pd(fjy0,ty);
2268             fjz0             = _mm_add_pd(fjz0,tz);
2269
2270             /**************************
2271              * CALCULATE INTERACTIONS *
2272              **************************/
2273
2274             r21              = _mm_mul_pd(rsq21,rinv21);
2275
2276             /* Calculate table index by multiplying r with table scale and truncate to integer */
2277             rt               = _mm_mul_pd(r21,vftabscale);
2278             vfitab           = _mm_cvttpd_epi32(rt);
2279             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2280             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2281
2282             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2283             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2284             F                = _mm_setzero_pd();
2285             GMX_MM_TRANSPOSE2_PD(Y,F);
2286             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2287             H                = _mm_setzero_pd();
2288             GMX_MM_TRANSPOSE2_PD(G,H);
2289             Heps             = _mm_mul_pd(vfeps,H);
2290             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2291             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2292             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2293
2294             fscal            = felec;
2295
2296             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2297
2298             /* Calculate temporary vectorial force */
2299             tx               = _mm_mul_pd(fscal,dx21);
2300             ty               = _mm_mul_pd(fscal,dy21);
2301             tz               = _mm_mul_pd(fscal,dz21);
2302
2303             /* Update vectorial force */
2304             fix2             = _mm_add_pd(fix2,tx);
2305             fiy2             = _mm_add_pd(fiy2,ty);
2306             fiz2             = _mm_add_pd(fiz2,tz);
2307
2308             fjx1             = _mm_add_pd(fjx1,tx);
2309             fjy1             = _mm_add_pd(fjy1,ty);
2310             fjz1             = _mm_add_pd(fjz1,tz);
2311
2312             /**************************
2313              * CALCULATE INTERACTIONS *
2314              **************************/
2315
2316             r22              = _mm_mul_pd(rsq22,rinv22);
2317
2318             /* Calculate table index by multiplying r with table scale and truncate to integer */
2319             rt               = _mm_mul_pd(r22,vftabscale);
2320             vfitab           = _mm_cvttpd_epi32(rt);
2321             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2322             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2323
2324             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2325             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2326             F                = _mm_setzero_pd();
2327             GMX_MM_TRANSPOSE2_PD(Y,F);
2328             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2329             H                = _mm_setzero_pd();
2330             GMX_MM_TRANSPOSE2_PD(G,H);
2331             Heps             = _mm_mul_pd(vfeps,H);
2332             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2333             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2334             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2335
2336             fscal            = felec;
2337
2338             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2339
2340             /* Calculate temporary vectorial force */
2341             tx               = _mm_mul_pd(fscal,dx22);
2342             ty               = _mm_mul_pd(fscal,dy22);
2343             tz               = _mm_mul_pd(fscal,dz22);
2344
2345             /* Update vectorial force */
2346             fix2             = _mm_add_pd(fix2,tx);
2347             fiy2             = _mm_add_pd(fiy2,ty);
2348             fiz2             = _mm_add_pd(fiz2,tz);
2349
2350             fjx2             = _mm_add_pd(fjx2,tx);
2351             fjy2             = _mm_add_pd(fjy2,ty);
2352             fjz2             = _mm_add_pd(fjz2,tz);
2353
2354             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2355
2356             /* Inner loop uses 373 flops */
2357         }
2358
2359         /* End of innermost loop */
2360
2361         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2362                                               f+i_coord_offset,fshift+i_shift_offset);
2363
2364         /* Increment number of inner iterations */
2365         inneriter                  += j_index_end - j_index_start;
2366
2367         /* Outer loop uses 18 flops */
2368     }
2369
2370     /* Increment number of outer iterations */
2371     outeriter        += nri;
2372
2373     /* Update outer/inner flops */
2374
2375     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*373);
2376 }