src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse4_1_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128i          vfitab;
 110     __m128i          ifour       = _mm_set1_epi32(4);
 111     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 112     real             *vftab;
 113     __m128d          dummy_mask,cutoff_mask;
 114     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 115     __m128d          one     = _mm_set1_pd(1.0);
 116     __m128d          two     = _mm_set1_pd(2.0);
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = _mm_set1_pd(fr->epsfac);
 129     charge           = mdatoms->chargeA;
 130     nvdwtype         = fr->ntype;
 131     vdwparam         = fr->nbfp;
 132     vdwtype          = mdatoms->typeA;
 133
 134     vftab            = kernel_data->table_elec_vdw->data;
 135     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
 136
 137     /* Setup water-specific parameters */
 138     inr              = nlist->iinr[0];
 139     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 140     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 141     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 142     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 143
 144     jq0              = _mm_set1_pd(charge[inr+0]);
 145     jq1              = _mm_set1_pd(charge[inr+1]);
 146     jq2              = _mm_set1_pd(charge[inr+2]);
 147     vdwjidx0A        = 2*vdwtype[inr+0];
 148     qq00             = _mm_mul_pd(iq0,jq0);
 149     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 150     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 151     qq01             = _mm_mul_pd(iq0,jq1);
 152     qq02             = _mm_mul_pd(iq0,jq2);
 153     qq10             = _mm_mul_pd(iq1,jq0);
 154     qq11             = _mm_mul_pd(iq1,jq1);
 155     qq12             = _mm_mul_pd(iq1,jq2);
 156     qq20             = _mm_mul_pd(iq2,jq0);
 157     qq21             = _mm_mul_pd(iq2,jq1);
 158     qq22             = _mm_mul_pd(iq2,jq2);
 159
 160     /* Avoid stupid compiler warnings */
 161     jnrA = jnrB = 0;
 162     j_coord_offsetA = 0;
 163     j_coord_offsetB = 0;
 164
 165     outeriter        = 0;
 166     inneriter        = 0;
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 185
 186         fix0             = _mm_setzero_pd();
 187         fiy0             = _mm_setzero_pd();
 188         fiz0             = _mm_setzero_pd();
 189         fix1             = _mm_setzero_pd();
 190         fiy1             = _mm_setzero_pd();
 191         fiz1             = _mm_setzero_pd();
 192         fix2             = _mm_setzero_pd();
 193         fiy2             = _mm_setzero_pd();
 194         fiz2             = _mm_setzero_pd();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_pd();
 198         vvdwsum          = _mm_setzero_pd();
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 202         {
 203
 204             /* Get j neighbor index, and coordinate index */
 205             jnrA             = jjnr[jidx];
 206             jnrB             = jjnr[jidx+1];
 207             j_coord_offsetA  = DIM*jnrA;
 208             j_coord_offsetB  = DIM*jnrB;
 209
 210             /* load j atom coordinates */
 211             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 212                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 213
 214             /* Calculate displacement vector */
 215             dx00             = _mm_sub_pd(ix0,jx0);
 216             dy00             = _mm_sub_pd(iy0,jy0);
 217             dz00             = _mm_sub_pd(iz0,jz0);
 218             dx01             = _mm_sub_pd(ix0,jx1);
 219             dy01             = _mm_sub_pd(iy0,jy1);
 220             dz01             = _mm_sub_pd(iz0,jz1);
 221             dx02             = _mm_sub_pd(ix0,jx2);
 222             dy02             = _mm_sub_pd(iy0,jy2);
 223             dz02             = _mm_sub_pd(iz0,jz2);
 224             dx10             = _mm_sub_pd(ix1,jx0);
 225             dy10             = _mm_sub_pd(iy1,jy0);
 226             dz10             = _mm_sub_pd(iz1,jz0);
 227             dx11             = _mm_sub_pd(ix1,jx1);
 228             dy11             = _mm_sub_pd(iy1,jy1);
 229             dz11             = _mm_sub_pd(iz1,jz1);
 230             dx12             = _mm_sub_pd(ix1,jx2);
 231             dy12             = _mm_sub_pd(iy1,jy2);
 232             dz12             = _mm_sub_pd(iz1,jz2);
 233             dx20             = _mm_sub_pd(ix2,jx0);
 234             dy20             = _mm_sub_pd(iy2,jy0);
 235             dz20             = _mm_sub_pd(iz2,jz0);
 236             dx21             = _mm_sub_pd(ix2,jx1);
 237             dy21             = _mm_sub_pd(iy2,jy1);
 238             dz21             = _mm_sub_pd(iz2,jz1);
 239             dx22             = _mm_sub_pd(ix2,jx2);
 240             dy22             = _mm_sub_pd(iy2,jy2);
 241             dz22             = _mm_sub_pd(iz2,jz2);
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 245             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 246             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 247             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 248             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 249             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 250             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 251             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 252             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 253
 254             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 255             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 256             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 257             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 258             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 259             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 260             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 261             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 262             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 263
 264             fjx0             = _mm_setzero_pd();
 265             fjy0             = _mm_setzero_pd();
 266             fjz0             = _mm_setzero_pd();
 267             fjx1             = _mm_setzero_pd();
 268             fjy1             = _mm_setzero_pd();
 269             fjz1             = _mm_setzero_pd();
 270             fjx2             = _mm_setzero_pd();
 271             fjy2             = _mm_setzero_pd();
 272             fjz2             = _mm_setzero_pd();
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             r00              = _mm_mul_pd(rsq00,rinv00);
 279
 280             /* Calculate table index by multiplying r with table scale and truncate to integer */
 281             rt               = _mm_mul_pd(r00,vftabscale);
 282             vfitab           = _mm_cvttpd_epi32(rt);
 283             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 284             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 285
 286             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 287             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 288             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 289             GMX_MM_TRANSPOSE2_PD(Y,F);
 290             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 291             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 292             GMX_MM_TRANSPOSE2_PD(G,H);
 293             Heps             = _mm_mul_pd(vfeps,H);
 294             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 295             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 296             velec            = _mm_mul_pd(qq00,VV);
 297             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 298             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 299
 300             /* CUBIC SPLINE TABLE DISPERSION */
 301             vfitab           = _mm_add_epi32(vfitab,ifour);
 302             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 303             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 304             GMX_MM_TRANSPOSE2_PD(Y,F);
 305             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 306             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 307             GMX_MM_TRANSPOSE2_PD(G,H);
 308             Heps             = _mm_mul_pd(vfeps,H);
 309             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 310             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 311             vvdw6            = _mm_mul_pd(c6_00,VV);
 312             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 313             fvdw6            = _mm_mul_pd(c6_00,FF);
 314
 315             /* CUBIC SPLINE TABLE REPULSION */
 316             vfitab           = _mm_add_epi32(vfitab,ifour);
 317             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 318             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 319             GMX_MM_TRANSPOSE2_PD(Y,F);
 320             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 321             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 322             GMX_MM_TRANSPOSE2_PD(G,H);
 323             Heps             = _mm_mul_pd(vfeps,H);
 324             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 325             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 326             vvdw12           = _mm_mul_pd(c12_00,VV);
 327             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 328             fvdw12           = _mm_mul_pd(c12_00,FF);
 329             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 330             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 331
 332             /* Update potential sum for this i atom from the interaction with this j atom. */
 333             velecsum         = _mm_add_pd(velecsum,velec);
 334             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 335
 336             fscal            = _mm_add_pd(felec,fvdw);
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm_mul_pd(fscal,dx00);
 340             ty               = _mm_mul_pd(fscal,dy00);
 341             tz               = _mm_mul_pd(fscal,dz00);
 342
 343             /* Update vectorial force */
 344             fix0             = _mm_add_pd(fix0,tx);
 345             fiy0             = _mm_add_pd(fiy0,ty);
 346             fiz0             = _mm_add_pd(fiz0,tz);
 347
 348             fjx0             = _mm_add_pd(fjx0,tx);
 349             fjy0             = _mm_add_pd(fjy0,ty);
 350             fjz0             = _mm_add_pd(fjz0,tz);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r01              = _mm_mul_pd(rsq01,rinv01);
 357
 358             /* Calculate table index by multiplying r with table scale and truncate to integer */
 359             rt               = _mm_mul_pd(r01,vftabscale);
 360             vfitab           = _mm_cvttpd_epi32(rt);
 361             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 362             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 363
 364             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 365             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 366             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 367             GMX_MM_TRANSPOSE2_PD(Y,F);
 368             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 369             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 370             GMX_MM_TRANSPOSE2_PD(G,H);
 371             Heps             = _mm_mul_pd(vfeps,H);
 372             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 373             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 374             velec            = _mm_mul_pd(qq01,VV);
 375             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 376             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 377
 378             /* Update potential sum for this i atom from the interaction with this j atom. */
 379             velecsum         = _mm_add_pd(velecsum,velec);
 380
 381             fscal            = felec;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = _mm_mul_pd(fscal,dx01);
 385             ty               = _mm_mul_pd(fscal,dy01);
 386             tz               = _mm_mul_pd(fscal,dz01);
 387
 388             /* Update vectorial force */
 389             fix0             = _mm_add_pd(fix0,tx);
 390             fiy0             = _mm_add_pd(fiy0,ty);
 391             fiz0             = _mm_add_pd(fiz0,tz);
 392
 393             fjx1             = _mm_add_pd(fjx1,tx);
 394             fjy1             = _mm_add_pd(fjy1,ty);
 395             fjz1             = _mm_add_pd(fjz1,tz);
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             r02              = _mm_mul_pd(rsq02,rinv02);
 402
 403             /* Calculate table index by multiplying r with table scale and truncate to integer */
 404             rt               = _mm_mul_pd(r02,vftabscale);
 405             vfitab           = _mm_cvttpd_epi32(rt);
 406             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 407             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 408
 409             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 410             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 411             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 412             GMX_MM_TRANSPOSE2_PD(Y,F);
 413             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 414             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 415             GMX_MM_TRANSPOSE2_PD(G,H);
 416             Heps             = _mm_mul_pd(vfeps,H);
 417             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 418             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 419             velec            = _mm_mul_pd(qq02,VV);
 420             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 421             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velecsum         = _mm_add_pd(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_pd(fscal,dx02);
 430             ty               = _mm_mul_pd(fscal,dy02);
 431             tz               = _mm_mul_pd(fscal,dz02);
 432
 433             /* Update vectorial force */
 434             fix0             = _mm_add_pd(fix0,tx);
 435             fiy0             = _mm_add_pd(fiy0,ty);
 436             fiz0             = _mm_add_pd(fiz0,tz);
 437
 438             fjx2             = _mm_add_pd(fjx2,tx);
 439             fjy2             = _mm_add_pd(fjy2,ty);
 440             fjz2             = _mm_add_pd(fjz2,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             r10              = _mm_mul_pd(rsq10,rinv10);
 447
 448             /* Calculate table index by multiplying r with table scale and truncate to integer */
 449             rt               = _mm_mul_pd(r10,vftabscale);
 450             vfitab           = _mm_cvttpd_epi32(rt);
 451             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 452             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 453
 454             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 455             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 456             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 457             GMX_MM_TRANSPOSE2_PD(Y,F);
 458             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 459             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 460             GMX_MM_TRANSPOSE2_PD(G,H);
 461             Heps             = _mm_mul_pd(vfeps,H);
 462             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 463             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 464             velec            = _mm_mul_pd(qq10,VV);
 465             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 466             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 467
 468             /* Update potential sum for this i atom from the interaction with this j atom. */
 469             velecsum         = _mm_add_pd(velecsum,velec);
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = _mm_mul_pd(fscal,dx10);
 475             ty               = _mm_mul_pd(fscal,dy10);
 476             tz               = _mm_mul_pd(fscal,dz10);
 477
 478             /* Update vectorial force */
 479             fix1             = _mm_add_pd(fix1,tx);
 480             fiy1             = _mm_add_pd(fiy1,ty);
 481             fiz1             = _mm_add_pd(fiz1,tz);
 482
 483             fjx0             = _mm_add_pd(fjx0,tx);
 484             fjy0             = _mm_add_pd(fjy0,ty);
 485             fjz0             = _mm_add_pd(fjz0,tz);
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             r11              = _mm_mul_pd(rsq11,rinv11);
 492
 493             /* Calculate table index by multiplying r with table scale and truncate to integer */
 494             rt               = _mm_mul_pd(r11,vftabscale);
 495             vfitab           = _mm_cvttpd_epi32(rt);
 496             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 497             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 498
 499             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 500             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 501             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 502             GMX_MM_TRANSPOSE2_PD(Y,F);
 503             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 504             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 505             GMX_MM_TRANSPOSE2_PD(G,H);
 506             Heps             = _mm_mul_pd(vfeps,H);
 507             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 508             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 509             velec            = _mm_mul_pd(qq11,VV);
 510             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 511             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velecsum         = _mm_add_pd(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518             /* Calculate temporary vectorial force */
 519             tx               = _mm_mul_pd(fscal,dx11);
 520             ty               = _mm_mul_pd(fscal,dy11);
 521             tz               = _mm_mul_pd(fscal,dz11);
 522
 523             /* Update vectorial force */
 524             fix1             = _mm_add_pd(fix1,tx);
 525             fiy1             = _mm_add_pd(fiy1,ty);
 526             fiz1             = _mm_add_pd(fiz1,tz);
 527
 528             fjx1             = _mm_add_pd(fjx1,tx);
 529             fjy1             = _mm_add_pd(fjy1,ty);
 530             fjz1             = _mm_add_pd(fjz1,tz);
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             r12              = _mm_mul_pd(rsq12,rinv12);
 537
 538             /* Calculate table index by multiplying r with table scale and truncate to integer */
 539             rt               = _mm_mul_pd(r12,vftabscale);
 540             vfitab           = _mm_cvttpd_epi32(rt);
 541             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 542             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 543
 544             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 545             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 546             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 547             GMX_MM_TRANSPOSE2_PD(Y,F);
 548             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 549             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 550             GMX_MM_TRANSPOSE2_PD(G,H);
 551             Heps             = _mm_mul_pd(vfeps,H);
 552             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 553             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 554             velec            = _mm_mul_pd(qq12,VV);
 555             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 556             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 557
 558             /* Update potential sum for this i atom from the interaction with this j atom. */
 559             velecsum         = _mm_add_pd(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             /* Calculate temporary vectorial force */
 564             tx               = _mm_mul_pd(fscal,dx12);
 565             ty               = _mm_mul_pd(fscal,dy12);
 566             tz               = _mm_mul_pd(fscal,dz12);
 567
 568             /* Update vectorial force */
 569             fix1             = _mm_add_pd(fix1,tx);
 570             fiy1             = _mm_add_pd(fiy1,ty);
 571             fiz1             = _mm_add_pd(fiz1,tz);
 572
 573             fjx2             = _mm_add_pd(fjx2,tx);
 574             fjy2             = _mm_add_pd(fjy2,ty);
 575             fjz2             = _mm_add_pd(fjz2,tz);
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             r20              = _mm_mul_pd(rsq20,rinv20);
 582
 583             /* Calculate table index by multiplying r with table scale and truncate to integer */
 584             rt               = _mm_mul_pd(r20,vftabscale);
 585             vfitab           = _mm_cvttpd_epi32(rt);
 586             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 587             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 588
 589             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 590             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 591             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 592             GMX_MM_TRANSPOSE2_PD(Y,F);
 593             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 594             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 595             GMX_MM_TRANSPOSE2_PD(G,H);
 596             Heps             = _mm_mul_pd(vfeps,H);
 597             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 598             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 599             velec            = _mm_mul_pd(qq20,VV);
 600             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 601             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 602
 603             /* Update potential sum for this i atom from the interaction with this j atom. */
 604             velecsum         = _mm_add_pd(velecsum,velec);
 605
 606             fscal            = felec;
 607
 608             /* Calculate temporary vectorial force */
 609             tx               = _mm_mul_pd(fscal,dx20);
 610             ty               = _mm_mul_pd(fscal,dy20);
 611             tz               = _mm_mul_pd(fscal,dz20);
 612
 613             /* Update vectorial force */
 614             fix2             = _mm_add_pd(fix2,tx);
 615             fiy2             = _mm_add_pd(fiy2,ty);
 616             fiz2             = _mm_add_pd(fiz2,tz);
 617
 618             fjx0             = _mm_add_pd(fjx0,tx);
 619             fjy0             = _mm_add_pd(fjy0,ty);
 620             fjz0             = _mm_add_pd(fjz0,tz);
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             r21              = _mm_mul_pd(rsq21,rinv21);
 627
 628             /* Calculate table index by multiplying r with table scale and truncate to integer */
 629             rt               = _mm_mul_pd(r21,vftabscale);
 630             vfitab           = _mm_cvttpd_epi32(rt);
 631             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 632             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 633
 634             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 635             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 636             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 637             GMX_MM_TRANSPOSE2_PD(Y,F);
 638             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 639             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 640             GMX_MM_TRANSPOSE2_PD(G,H);
 641             Heps             = _mm_mul_pd(vfeps,H);
 642             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 643             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 644             velec            = _mm_mul_pd(qq21,VV);
 645             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 646             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 647
 648             /* Update potential sum for this i atom from the interaction with this j atom. */
 649             velecsum         = _mm_add_pd(velecsum,velec);
 650
 651             fscal            = felec;
 652
 653             /* Calculate temporary vectorial force */
 654             tx               = _mm_mul_pd(fscal,dx21);
 655             ty               = _mm_mul_pd(fscal,dy21);
 656             tz               = _mm_mul_pd(fscal,dz21);
 657
 658             /* Update vectorial force */
 659             fix2             = _mm_add_pd(fix2,tx);
 660             fiy2             = _mm_add_pd(fiy2,ty);
 661             fiz2             = _mm_add_pd(fiz2,tz);
 662
 663             fjx1             = _mm_add_pd(fjx1,tx);
 664             fjy1             = _mm_add_pd(fjy1,ty);
 665             fjz1             = _mm_add_pd(fjz1,tz);
 666
 667             /**************************
 668              * CALCULATE INTERACTIONS *
 669              **************************/
 670
 671             r22              = _mm_mul_pd(rsq22,rinv22);
 672
 673             /* Calculate table index by multiplying r with table scale and truncate to integer */
 674             rt               = _mm_mul_pd(r22,vftabscale);
 675             vfitab           = _mm_cvttpd_epi32(rt);
 676             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 677             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 678
 679             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 680             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 681             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 682             GMX_MM_TRANSPOSE2_PD(Y,F);
 683             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 684             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 685             GMX_MM_TRANSPOSE2_PD(G,H);
 686             Heps             = _mm_mul_pd(vfeps,H);
 687             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 688             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 689             velec            = _mm_mul_pd(qq22,VV);
 690             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 691             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velecsum         = _mm_add_pd(velecsum,velec);
 695
 696             fscal            = felec;
 697
 698             /* Calculate temporary vectorial force */
 699             tx               = _mm_mul_pd(fscal,dx22);
 700             ty               = _mm_mul_pd(fscal,dy22);
 701             tz               = _mm_mul_pd(fscal,dz22);
 702
 703             /* Update vectorial force */
 704             fix2             = _mm_add_pd(fix2,tx);
 705             fiy2             = _mm_add_pd(fiy2,ty);
 706             fiz2             = _mm_add_pd(fiz2,tz);
 707
 708             fjx2             = _mm_add_pd(fjx2,tx);
 709             fjy2             = _mm_add_pd(fjy2,ty);
 710             fjz2             = _mm_add_pd(fjz2,tz);
 711
 712             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 713
 714             /* Inner loop uses 417 flops */
 715         }
 716
 717         if(jidx<j_index_end)
 718         {
 719
 720             jnrA             = jjnr[jidx];
 721             j_coord_offsetA  = DIM*jnrA;
 722
 723             /* load j atom coordinates */
 724             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 725                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 726
 727             /* Calculate displacement vector */
 728             dx00             = _mm_sub_pd(ix0,jx0);
 729             dy00             = _mm_sub_pd(iy0,jy0);
 730             dz00             = _mm_sub_pd(iz0,jz0);
 731             dx01             = _mm_sub_pd(ix0,jx1);
 732             dy01             = _mm_sub_pd(iy0,jy1);
 733             dz01             = _mm_sub_pd(iz0,jz1);
 734             dx02             = _mm_sub_pd(ix0,jx2);
 735             dy02             = _mm_sub_pd(iy0,jy2);
 736             dz02             = _mm_sub_pd(iz0,jz2);
 737             dx10             = _mm_sub_pd(ix1,jx0);
 738             dy10             = _mm_sub_pd(iy1,jy0);
 739             dz10             = _mm_sub_pd(iz1,jz0);
 740             dx11             = _mm_sub_pd(ix1,jx1);
 741             dy11             = _mm_sub_pd(iy1,jy1);
 742             dz11             = _mm_sub_pd(iz1,jz1);
 743             dx12             = _mm_sub_pd(ix1,jx2);
 744             dy12             = _mm_sub_pd(iy1,jy2);
 745             dz12             = _mm_sub_pd(iz1,jz2);
 746             dx20             = _mm_sub_pd(ix2,jx0);
 747             dy20             = _mm_sub_pd(iy2,jy0);
 748             dz20             = _mm_sub_pd(iz2,jz0);
 749             dx21             = _mm_sub_pd(ix2,jx1);
 750             dy21             = _mm_sub_pd(iy2,jy1);
 751             dz21             = _mm_sub_pd(iz2,jz1);
 752             dx22             = _mm_sub_pd(ix2,jx2);
 753             dy22             = _mm_sub_pd(iy2,jy2);
 754             dz22             = _mm_sub_pd(iz2,jz2);
 755
 756             /* Calculate squared distance and things based on it */
 757             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 758             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 759             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 760             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 761             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 762             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 763             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 764             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 765             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 766
 767             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 768             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 769             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 770             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 771             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 772             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 773             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 774             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 775             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 776
 777             fjx0             = _mm_setzero_pd();
 778             fjy0             = _mm_setzero_pd();
 779             fjz0             = _mm_setzero_pd();
 780             fjx1             = _mm_setzero_pd();
 781             fjy1             = _mm_setzero_pd();
 782             fjz1             = _mm_setzero_pd();
 783             fjx2             = _mm_setzero_pd();
 784             fjy2             = _mm_setzero_pd();
 785             fjz2             = _mm_setzero_pd();
 786
 787             /**************************
 788              * CALCULATE INTERACTIONS *
 789              **************************/
 790
 791             r00              = _mm_mul_pd(rsq00,rinv00);
 792
 793             /* Calculate table index by multiplying r with table scale and truncate to integer */
 794             rt               = _mm_mul_pd(r00,vftabscale);
 795             vfitab           = _mm_cvttpd_epi32(rt);
 796             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 797             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 798
 799             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 800             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 801             F                = _mm_setzero_pd();
 802             GMX_MM_TRANSPOSE2_PD(Y,F);
 803             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 804             H                = _mm_setzero_pd();
 805             GMX_MM_TRANSPOSE2_PD(G,H);
 806             Heps             = _mm_mul_pd(vfeps,H);
 807             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 808             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 809             velec            = _mm_mul_pd(qq00,VV);
 810             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 811             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 812
 813             /* CUBIC SPLINE TABLE DISPERSION */
 814             vfitab           = _mm_add_epi32(vfitab,ifour);
 815             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 816             F                = _mm_setzero_pd();
 817             GMX_MM_TRANSPOSE2_PD(Y,F);
 818             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 819             H                = _mm_setzero_pd();
 820             GMX_MM_TRANSPOSE2_PD(G,H);
 821             Heps             = _mm_mul_pd(vfeps,H);
 822             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 823             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 824             vvdw6            = _mm_mul_pd(c6_00,VV);
 825             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 826             fvdw6            = _mm_mul_pd(c6_00,FF);
 827
 828             /* CUBIC SPLINE TABLE REPULSION */
 829             vfitab           = _mm_add_epi32(vfitab,ifour);
 830             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 831             F                = _mm_setzero_pd();
 832             GMX_MM_TRANSPOSE2_PD(Y,F);
 833             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 834             H                = _mm_setzero_pd();
 835             GMX_MM_TRANSPOSE2_PD(G,H);
 836             Heps             = _mm_mul_pd(vfeps,H);
 837             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 838             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 839             vvdw12           = _mm_mul_pd(c12_00,VV);
 840             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 841             fvdw12           = _mm_mul_pd(c12_00,FF);
 842             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 843             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 844
 845             /* Update potential sum for this i atom from the interaction with this j atom. */
 846             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 847             velecsum         = _mm_add_pd(velecsum,velec);
 848             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 849             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 850
 851             fscal            = _mm_add_pd(felec,fvdw);
 852
 853             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 854
 855             /* Calculate temporary vectorial force */
 856             tx               = _mm_mul_pd(fscal,dx00);
 857             ty               = _mm_mul_pd(fscal,dy00);
 858             tz               = _mm_mul_pd(fscal,dz00);
 859
 860             /* Update vectorial force */
 861             fix0             = _mm_add_pd(fix0,tx);
 862             fiy0             = _mm_add_pd(fiy0,ty);
 863             fiz0             = _mm_add_pd(fiz0,tz);
 864
 865             fjx0             = _mm_add_pd(fjx0,tx);
 866             fjy0             = _mm_add_pd(fjy0,ty);
 867             fjz0             = _mm_add_pd(fjz0,tz);
 868
 869             /**************************
 870              * CALCULATE INTERACTIONS *
 871              **************************/
 872
 873             r01              = _mm_mul_pd(rsq01,rinv01);
 874
 875             /* Calculate table index by multiplying r with table scale and truncate to integer */
 876             rt               = _mm_mul_pd(r01,vftabscale);
 877             vfitab           = _mm_cvttpd_epi32(rt);
 878             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 879             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 880
 881             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 882             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 883             F                = _mm_setzero_pd();
 884             GMX_MM_TRANSPOSE2_PD(Y,F);
 885             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 886             H                = _mm_setzero_pd();
 887             GMX_MM_TRANSPOSE2_PD(G,H);
 888             Heps             = _mm_mul_pd(vfeps,H);
 889             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 890             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 891             velec            = _mm_mul_pd(qq01,VV);
 892             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 893             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 894
 895             /* Update potential sum for this i atom from the interaction with this j atom. */
 896             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 897             velecsum         = _mm_add_pd(velecsum,velec);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = _mm_mul_pd(fscal,dx01);
 905             ty               = _mm_mul_pd(fscal,dy01);
 906             tz               = _mm_mul_pd(fscal,dz01);
 907
 908             /* Update vectorial force */
 909             fix0             = _mm_add_pd(fix0,tx);
 910             fiy0             = _mm_add_pd(fiy0,ty);
 911             fiz0             = _mm_add_pd(fiz0,tz);
 912
 913             fjx1             = _mm_add_pd(fjx1,tx);
 914             fjy1             = _mm_add_pd(fjy1,ty);
 915             fjz1             = _mm_add_pd(fjz1,tz);
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             r02              = _mm_mul_pd(rsq02,rinv02);
 922
 923             /* Calculate table index by multiplying r with table scale and truncate to integer */
 924             rt               = _mm_mul_pd(r02,vftabscale);
 925             vfitab           = _mm_cvttpd_epi32(rt);
 926             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 927             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 928
 929             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 930             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 931             F                = _mm_setzero_pd();
 932             GMX_MM_TRANSPOSE2_PD(Y,F);
 933             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 934             H                = _mm_setzero_pd();
 935             GMX_MM_TRANSPOSE2_PD(G,H);
 936             Heps             = _mm_mul_pd(vfeps,H);
 937             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 938             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 939             velec            = _mm_mul_pd(qq02,VV);
 940             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 941             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 942
 943             /* Update potential sum for this i atom from the interaction with this j atom. */
 944             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 945             velecsum         = _mm_add_pd(velecsum,velec);
 946
 947             fscal            = felec;
 948
 949             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 950
 951             /* Calculate temporary vectorial force */
 952             tx               = _mm_mul_pd(fscal,dx02);
 953             ty               = _mm_mul_pd(fscal,dy02);
 954             tz               = _mm_mul_pd(fscal,dz02);
 955
 956             /* Update vectorial force */
 957             fix0             = _mm_add_pd(fix0,tx);
 958             fiy0             = _mm_add_pd(fiy0,ty);
 959             fiz0             = _mm_add_pd(fiz0,tz);
 960
 961             fjx2             = _mm_add_pd(fjx2,tx);
 962             fjy2             = _mm_add_pd(fjy2,ty);
 963             fjz2             = _mm_add_pd(fjz2,tz);
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             r10              = _mm_mul_pd(rsq10,rinv10);
 970
 971             /* Calculate table index by multiplying r with table scale and truncate to integer */
 972             rt               = _mm_mul_pd(r10,vftabscale);
 973             vfitab           = _mm_cvttpd_epi32(rt);
 974             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 975             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 976
 977             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 978             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 979             F                = _mm_setzero_pd();
 980             GMX_MM_TRANSPOSE2_PD(Y,F);
 981             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 982             H                = _mm_setzero_pd();
 983             GMX_MM_TRANSPOSE2_PD(G,H);
 984             Heps             = _mm_mul_pd(vfeps,H);
 985             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 986             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 987             velec            = _mm_mul_pd(qq10,VV);
 988             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 989             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 990
 991             /* Update potential sum for this i atom from the interaction with this j atom. */
 992             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 993             velecsum         = _mm_add_pd(velecsum,velec);
 994
 995             fscal            = felec;
 996
 997             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm_mul_pd(fscal,dx10);
1001             ty               = _mm_mul_pd(fscal,dy10);
1002             tz               = _mm_mul_pd(fscal,dz10);
1003
1004             /* Update vectorial force */
1005             fix1             = _mm_add_pd(fix1,tx);
1006             fiy1             = _mm_add_pd(fiy1,ty);
1007             fiz1             = _mm_add_pd(fiz1,tz);
1008
1009             fjx0             = _mm_add_pd(fjx0,tx);
1010             fjy0             = _mm_add_pd(fjy0,ty);
1011             fjz0             = _mm_add_pd(fjz0,tz);
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             r11              = _mm_mul_pd(rsq11,rinv11);
1018
1019             /* Calculate table index by multiplying r with table scale and truncate to integer */
1020             rt               = _mm_mul_pd(r11,vftabscale);
1021             vfitab           = _mm_cvttpd_epi32(rt);
1022             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1023             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1024
1025             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1026             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1027             F                = _mm_setzero_pd();
1028             GMX_MM_TRANSPOSE2_PD(Y,F);
1029             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1030             H                = _mm_setzero_pd();
1031             GMX_MM_TRANSPOSE2_PD(G,H);
1032             Heps             = _mm_mul_pd(vfeps,H);
1033             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1034             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1035             velec            = _mm_mul_pd(qq11,VV);
1036             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1037             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1041             velecsum         = _mm_add_pd(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = _mm_mul_pd(fscal,dx11);
1049             ty               = _mm_mul_pd(fscal,dy11);
1050             tz               = _mm_mul_pd(fscal,dz11);
1051
1052             /* Update vectorial force */
1053             fix1             = _mm_add_pd(fix1,tx);
1054             fiy1             = _mm_add_pd(fiy1,ty);
1055             fiz1             = _mm_add_pd(fiz1,tz);
1056
1057             fjx1             = _mm_add_pd(fjx1,tx);
1058             fjy1             = _mm_add_pd(fjy1,ty);
1059             fjz1             = _mm_add_pd(fjz1,tz);
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             r12              = _mm_mul_pd(rsq12,rinv12);
1066
1067             /* Calculate table index by multiplying r with table scale and truncate to integer */
1068             rt               = _mm_mul_pd(r12,vftabscale);
1069             vfitab           = _mm_cvttpd_epi32(rt);
1070             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1071             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1072
1073             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1074             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1075             F                = _mm_setzero_pd();
1076             GMX_MM_TRANSPOSE2_PD(Y,F);
1077             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1078             H                = _mm_setzero_pd();
1079             GMX_MM_TRANSPOSE2_PD(G,H);
1080             Heps             = _mm_mul_pd(vfeps,H);
1081             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1082             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1083             velec            = _mm_mul_pd(qq12,VV);
1084             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1085             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1086
1087             /* Update potential sum for this i atom from the interaction with this j atom. */
1088             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1089             velecsum         = _mm_add_pd(velecsum,velec);
1090
1091             fscal            = felec;
1092
1093             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1094
1095             /* Calculate temporary vectorial force */
1096             tx               = _mm_mul_pd(fscal,dx12);
1097             ty               = _mm_mul_pd(fscal,dy12);
1098             tz               = _mm_mul_pd(fscal,dz12);
1099
1100             /* Update vectorial force */
1101             fix1             = _mm_add_pd(fix1,tx);
1102             fiy1             = _mm_add_pd(fiy1,ty);
1103             fiz1             = _mm_add_pd(fiz1,tz);
1104
1105             fjx2             = _mm_add_pd(fjx2,tx);
1106             fjy2             = _mm_add_pd(fjy2,ty);
1107             fjz2             = _mm_add_pd(fjz2,tz);
1108
1109             /**************************
1110              * CALCULATE INTERACTIONS *
1111              **************************/
1112
1113             r20              = _mm_mul_pd(rsq20,rinv20);
1114
1115             /* Calculate table index by multiplying r with table scale and truncate to integer */
1116             rt               = _mm_mul_pd(r20,vftabscale);
1117             vfitab           = _mm_cvttpd_epi32(rt);
1118             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1119             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1120
1121             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1122             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1123             F                = _mm_setzero_pd();
1124             GMX_MM_TRANSPOSE2_PD(Y,F);
1125             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1126             H                = _mm_setzero_pd();
1127             GMX_MM_TRANSPOSE2_PD(G,H);
1128             Heps             = _mm_mul_pd(vfeps,H);
1129             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1130             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1131             velec            = _mm_mul_pd(qq20,VV);
1132             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1133             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1134
1135             /* Update potential sum for this i atom from the interaction with this j atom. */
1136             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1137             velecsum         = _mm_add_pd(velecsum,velec);
1138
1139             fscal            = felec;
1140
1141             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1142
1143             /* Calculate temporary vectorial force */
1144             tx               = _mm_mul_pd(fscal,dx20);
1145             ty               = _mm_mul_pd(fscal,dy20);
1146             tz               = _mm_mul_pd(fscal,dz20);
1147
1148             /* Update vectorial force */
1149             fix2             = _mm_add_pd(fix2,tx);
1150             fiy2             = _mm_add_pd(fiy2,ty);
1151             fiz2             = _mm_add_pd(fiz2,tz);
1152
1153             fjx0             = _mm_add_pd(fjx0,tx);
1154             fjy0             = _mm_add_pd(fjy0,ty);
1155             fjz0             = _mm_add_pd(fjz0,tz);
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             r21              = _mm_mul_pd(rsq21,rinv21);
1162
1163             /* Calculate table index by multiplying r with table scale and truncate to integer */
1164             rt               = _mm_mul_pd(r21,vftabscale);
1165             vfitab           = _mm_cvttpd_epi32(rt);
1166             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1167             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1168
1169             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1170             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1171             F                = _mm_setzero_pd();
1172             GMX_MM_TRANSPOSE2_PD(Y,F);
1173             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1174             H                = _mm_setzero_pd();
1175             GMX_MM_TRANSPOSE2_PD(G,H);
1176             Heps             = _mm_mul_pd(vfeps,H);
1177             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1178             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1179             velec            = _mm_mul_pd(qq21,VV);
1180             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1181             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1182
1183             /* Update potential sum for this i atom from the interaction with this j atom. */
1184             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1185             velecsum         = _mm_add_pd(velecsum,velec);
1186
1187             fscal            = felec;
1188
1189             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1190
1191             /* Calculate temporary vectorial force */
1192             tx               = _mm_mul_pd(fscal,dx21);
1193             ty               = _mm_mul_pd(fscal,dy21);
1194             tz               = _mm_mul_pd(fscal,dz21);
1195
1196             /* Update vectorial force */
1197             fix2             = _mm_add_pd(fix2,tx);
1198             fiy2             = _mm_add_pd(fiy2,ty);
1199             fiz2             = _mm_add_pd(fiz2,tz);
1200
1201             fjx1             = _mm_add_pd(fjx1,tx);
1202             fjy1             = _mm_add_pd(fjy1,ty);
1203             fjz1             = _mm_add_pd(fjz1,tz);
1204
1205             /**************************
1206              * CALCULATE INTERACTIONS *
1207              **************************/
1208
1209             r22              = _mm_mul_pd(rsq22,rinv22);
1210
1211             /* Calculate table index by multiplying r with table scale and truncate to integer */
1212             rt               = _mm_mul_pd(r22,vftabscale);
1213             vfitab           = _mm_cvttpd_epi32(rt);
1214             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1215             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1216
1217             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1218             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1219             F                = _mm_setzero_pd();
1220             GMX_MM_TRANSPOSE2_PD(Y,F);
1221             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1222             H                = _mm_setzero_pd();
1223             GMX_MM_TRANSPOSE2_PD(G,H);
1224             Heps             = _mm_mul_pd(vfeps,H);
1225             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1226             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1227             velec            = _mm_mul_pd(qq22,VV);
1228             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1229             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1230
1231             /* Update potential sum for this i atom from the interaction with this j atom. */
1232             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1233             velecsum         = _mm_add_pd(velecsum,velec);
1234
1235             fscal            = felec;
1236
1237             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1238
1239             /* Calculate temporary vectorial force */
1240             tx               = _mm_mul_pd(fscal,dx22);
1241             ty               = _mm_mul_pd(fscal,dy22);
1242             tz               = _mm_mul_pd(fscal,dz22);
1243
1244             /* Update vectorial force */
1245             fix2             = _mm_add_pd(fix2,tx);
1246             fiy2             = _mm_add_pd(fiy2,ty);
1247             fiz2             = _mm_add_pd(fiz2,tz);
1248
1249             fjx2             = _mm_add_pd(fjx2,tx);
1250             fjy2             = _mm_add_pd(fjy2,ty);
1251             fjz2             = _mm_add_pd(fjz2,tz);
1252
1253             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1254
1255             /* Inner loop uses 417 flops */
1256         }
1257
1258         /* End of innermost loop */
1259
1260         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1261                                               f+i_coord_offset,fshift+i_shift_offset);
1262
1263         ggid                        = gid[iidx];
1264         /* Update potential energies */
1265         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1266         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1267
1268         /* Increment number of inner iterations */
1269         inneriter                  += j_index_end - j_index_start;
1270
1271         /* Outer loop uses 20 flops */
1272     }
1273
1274     /* Increment number of outer iterations */
1275     outeriter        += nri;
1276
1277     /* Update outer/inner flops */
1278
1279     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*417);
1280 }
1281 /*
1282  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse4_1_double
1283  * Electrostatics interaction: CubicSplineTable
1284  * VdW interaction:            CubicSplineTable
1285  * Geometry:                   Water3-Water3
1286  * Calculate force/pot:        Force
1287  */
1288 void
1289 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_sse4_1_double
1290                     (t_nblist                    * gmx_restrict       nlist,
1291                      rvec                        * gmx_restrict          xx,
1292                      rvec                        * gmx_restrict          ff,
1293                      t_forcerec                  * gmx_restrict          fr,
1294                      t_mdatoms                   * gmx_restrict     mdatoms,
1295                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1296                      t_nrnb                      * gmx_restrict        nrnb)
1297 {
1298     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1299      * just 0 for non-waters.
1300      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1301      * jnr indices corresponding to data put in the four positions in the SIMD register.
1302      */
1303     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1304     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1305     int              jnrA,jnrB;
1306     int              j_coord_offsetA,j_coord_offsetB;
1307     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1308     real             rcutoff_scalar;
1309     real             *shiftvec,*fshift,*x,*f;
1310     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1311     int              vdwioffset0;
1312     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1313     int              vdwioffset1;
1314     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1315     int              vdwioffset2;
1316     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1317     int              vdwjidx0A,vdwjidx0B;
1318     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1319     int              vdwjidx1A,vdwjidx1B;
1320     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1321     int              vdwjidx2A,vdwjidx2B;
1322     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1323     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1324     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1325     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1326     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1327     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1328     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1329     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1330     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1331     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1332     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1333     real             *charge;
1334     int              nvdwtype;
1335     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1336     int              *vdwtype;
1337     real             *vdwparam;
1338     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1339     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1340     __m128i          vfitab;
1341     __m128i          ifour       = _mm_set1_epi32(4);
1342     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1343     real             *vftab;
1344     __m128d          dummy_mask,cutoff_mask;
1345     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1346     __m128d          one     = _mm_set1_pd(1.0);
1347     __m128d          two     = _mm_set1_pd(2.0);
1348     x                = xx[0];
1349     f                = ff[0];
1350
1351     nri              = nlist->nri;
1352     iinr             = nlist->iinr;
1353     jindex           = nlist->jindex;
1354     jjnr             = nlist->jjnr;
1355     shiftidx         = nlist->shift;
1356     gid              = nlist->gid;
1357     shiftvec         = fr->shift_vec[0];
1358     fshift           = fr->fshift[0];
1359     facel            = _mm_set1_pd(fr->epsfac);
1360     charge           = mdatoms->chargeA;
1361     nvdwtype         = fr->ntype;
1362     vdwparam         = fr->nbfp;
1363     vdwtype          = mdatoms->typeA;
1364
1365     vftab            = kernel_data->table_elec_vdw->data;
1366     vftabscale       = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
1367
1368     /* Setup water-specific parameters */
1369     inr              = nlist->iinr[0];
1370     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1371     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1372     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1373     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1374
1375     jq0              = _mm_set1_pd(charge[inr+0]);
1376     jq1              = _mm_set1_pd(charge[inr+1]);
1377     jq2              = _mm_set1_pd(charge[inr+2]);
1378     vdwjidx0A        = 2*vdwtype[inr+0];
1379     qq00             = _mm_mul_pd(iq0,jq0);
1380     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1381     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1382     qq01             = _mm_mul_pd(iq0,jq1);
1383     qq02             = _mm_mul_pd(iq0,jq2);
1384     qq10             = _mm_mul_pd(iq1,jq0);
1385     qq11             = _mm_mul_pd(iq1,jq1);
1386     qq12             = _mm_mul_pd(iq1,jq2);
1387     qq20             = _mm_mul_pd(iq2,jq0);
1388     qq21             = _mm_mul_pd(iq2,jq1);
1389     qq22             = _mm_mul_pd(iq2,jq2);
1390
1391     /* Avoid stupid compiler warnings */
1392     jnrA = jnrB = 0;
1393     j_coord_offsetA = 0;
1394     j_coord_offsetB = 0;
1395
1396     outeriter        = 0;
1397     inneriter        = 0;
1398
1399     /* Start outer loop over neighborlists */
1400     for(iidx=0; iidx<nri; iidx++)
1401     {
1402         /* Load shift vector for this list */
1403         i_shift_offset   = DIM*shiftidx[iidx];
1404
1405         /* Load limits for loop over neighbors */
1406         j_index_start    = jindex[iidx];
1407         j_index_end      = jindex[iidx+1];
1408
1409         /* Get outer coordinate index */
1410         inr              = iinr[iidx];
1411         i_coord_offset   = DIM*inr;
1412
1413         /* Load i particle coords and add shift vector */
1414         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1415                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1416
1417         fix0             = _mm_setzero_pd();
1418         fiy0             = _mm_setzero_pd();
1419         fiz0             = _mm_setzero_pd();
1420         fix1             = _mm_setzero_pd();
1421         fiy1             = _mm_setzero_pd();
1422         fiz1             = _mm_setzero_pd();
1423         fix2             = _mm_setzero_pd();
1424         fiy2             = _mm_setzero_pd();
1425         fiz2             = _mm_setzero_pd();
1426
1427         /* Start inner kernel loop */
1428         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1429         {
1430
1431             /* Get j neighbor index, and coordinate index */
1432             jnrA             = jjnr[jidx];
1433             jnrB             = jjnr[jidx+1];
1434             j_coord_offsetA  = DIM*jnrA;
1435             j_coord_offsetB  = DIM*jnrB;
1436
1437             /* load j atom coordinates */
1438             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1439                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1440
1441             /* Calculate displacement vector */
1442             dx00             = _mm_sub_pd(ix0,jx0);
1443             dy00             = _mm_sub_pd(iy0,jy0);
1444             dz00             = _mm_sub_pd(iz0,jz0);
1445             dx01             = _mm_sub_pd(ix0,jx1);
1446             dy01             = _mm_sub_pd(iy0,jy1);
1447             dz01             = _mm_sub_pd(iz0,jz1);
1448             dx02             = _mm_sub_pd(ix0,jx2);
1449             dy02             = _mm_sub_pd(iy0,jy2);
1450             dz02             = _mm_sub_pd(iz0,jz2);
1451             dx10             = _mm_sub_pd(ix1,jx0);
1452             dy10             = _mm_sub_pd(iy1,jy0);
1453             dz10             = _mm_sub_pd(iz1,jz0);
1454             dx11             = _mm_sub_pd(ix1,jx1);
1455             dy11             = _mm_sub_pd(iy1,jy1);
1456             dz11             = _mm_sub_pd(iz1,jz1);
1457             dx12             = _mm_sub_pd(ix1,jx2);
1458             dy12             = _mm_sub_pd(iy1,jy2);
1459             dz12             = _mm_sub_pd(iz1,jz2);
1460             dx20             = _mm_sub_pd(ix2,jx0);
1461             dy20             = _mm_sub_pd(iy2,jy0);
1462             dz20             = _mm_sub_pd(iz2,jz0);
1463             dx21             = _mm_sub_pd(ix2,jx1);
1464             dy21             = _mm_sub_pd(iy2,jy1);
1465             dz21             = _mm_sub_pd(iz2,jz1);
1466             dx22             = _mm_sub_pd(ix2,jx2);
1467             dy22             = _mm_sub_pd(iy2,jy2);
1468             dz22             = _mm_sub_pd(iz2,jz2);
1469
1470             /* Calculate squared distance and things based on it */
1471             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1472             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1473             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1474             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1475             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1476             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1477             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1478             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1479             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1480
1481             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1482             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1483             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1484             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1485             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1486             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1487             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1488             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1489             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1490
1491             fjx0             = _mm_setzero_pd();
1492             fjy0             = _mm_setzero_pd();
1493             fjz0             = _mm_setzero_pd();
1494             fjx1             = _mm_setzero_pd();
1495             fjy1             = _mm_setzero_pd();
1496             fjz1             = _mm_setzero_pd();
1497             fjx2             = _mm_setzero_pd();
1498             fjy2             = _mm_setzero_pd();
1499             fjz2             = _mm_setzero_pd();
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             r00              = _mm_mul_pd(rsq00,rinv00);
1506
1507             /* Calculate table index by multiplying r with table scale and truncate to integer */
1508             rt               = _mm_mul_pd(r00,vftabscale);
1509             vfitab           = _mm_cvttpd_epi32(rt);
1510             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1511             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1512
1513             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1514             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1515             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1516             GMX_MM_TRANSPOSE2_PD(Y,F);
1517             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1518             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1519             GMX_MM_TRANSPOSE2_PD(G,H);
1520             Heps             = _mm_mul_pd(vfeps,H);
1521             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1522             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1523             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1524
1525             /* CUBIC SPLINE TABLE DISPERSION */
1526             vfitab           = _mm_add_epi32(vfitab,ifour);
1527             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1528             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1529             GMX_MM_TRANSPOSE2_PD(Y,F);
1530             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1531             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1532             GMX_MM_TRANSPOSE2_PD(G,H);
1533             Heps             = _mm_mul_pd(vfeps,H);
1534             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1535             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1536             fvdw6            = _mm_mul_pd(c6_00,FF);
1537
1538             /* CUBIC SPLINE TABLE REPULSION */
1539             vfitab           = _mm_add_epi32(vfitab,ifour);
1540             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1541             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1542             GMX_MM_TRANSPOSE2_PD(Y,F);
1543             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1544             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1545             GMX_MM_TRANSPOSE2_PD(G,H);
1546             Heps             = _mm_mul_pd(vfeps,H);
1547             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1548             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1549             fvdw12           = _mm_mul_pd(c12_00,FF);
1550             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1551
1552             fscal            = _mm_add_pd(felec,fvdw);
1553
1554             /* Calculate temporary vectorial force */
1555             tx               = _mm_mul_pd(fscal,dx00);
1556             ty               = _mm_mul_pd(fscal,dy00);
1557             tz               = _mm_mul_pd(fscal,dz00);
1558
1559             /* Update vectorial force */
1560             fix0             = _mm_add_pd(fix0,tx);
1561             fiy0             = _mm_add_pd(fiy0,ty);
1562             fiz0             = _mm_add_pd(fiz0,tz);
1563
1564             fjx0             = _mm_add_pd(fjx0,tx);
1565             fjy0             = _mm_add_pd(fjy0,ty);
1566             fjz0             = _mm_add_pd(fjz0,tz);
1567
1568             /**************************
1569              * CALCULATE INTERACTIONS *
1570              **************************/
1571
1572             r01              = _mm_mul_pd(rsq01,rinv01);
1573
1574             /* Calculate table index by multiplying r with table scale and truncate to integer */
1575             rt               = _mm_mul_pd(r01,vftabscale);
1576             vfitab           = _mm_cvttpd_epi32(rt);
1577             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1578             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1579
1580             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1581             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1582             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1583             GMX_MM_TRANSPOSE2_PD(Y,F);
1584             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1585             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1586             GMX_MM_TRANSPOSE2_PD(G,H);
1587             Heps             = _mm_mul_pd(vfeps,H);
1588             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1589             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1590             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1591
1592             fscal            = felec;
1593
1594             /* Calculate temporary vectorial force */
1595             tx               = _mm_mul_pd(fscal,dx01);
1596             ty               = _mm_mul_pd(fscal,dy01);
1597             tz               = _mm_mul_pd(fscal,dz01);
1598
1599             /* Update vectorial force */
1600             fix0             = _mm_add_pd(fix0,tx);
1601             fiy0             = _mm_add_pd(fiy0,ty);
1602             fiz0             = _mm_add_pd(fiz0,tz);
1603
1604             fjx1             = _mm_add_pd(fjx1,tx);
1605             fjy1             = _mm_add_pd(fjy1,ty);
1606             fjz1             = _mm_add_pd(fjz1,tz);
1607
1608             /**************************
1609              * CALCULATE INTERACTIONS *
1610              **************************/
1611
1612             r02              = _mm_mul_pd(rsq02,rinv02);
1613
1614             /* Calculate table index by multiplying r with table scale and truncate to integer */
1615             rt               = _mm_mul_pd(r02,vftabscale);
1616             vfitab           = _mm_cvttpd_epi32(rt);
1617             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1618             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1619
1620             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1621             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1622             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1623             GMX_MM_TRANSPOSE2_PD(Y,F);
1624             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1625             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1626             GMX_MM_TRANSPOSE2_PD(G,H);
1627             Heps             = _mm_mul_pd(vfeps,H);
1628             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1629             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1630             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1631
1632             fscal            = felec;
1633
1634             /* Calculate temporary vectorial force */
1635             tx               = _mm_mul_pd(fscal,dx02);
1636             ty               = _mm_mul_pd(fscal,dy02);
1637             tz               = _mm_mul_pd(fscal,dz02);
1638
1639             /* Update vectorial force */
1640             fix0             = _mm_add_pd(fix0,tx);
1641             fiy0             = _mm_add_pd(fiy0,ty);
1642             fiz0             = _mm_add_pd(fiz0,tz);
1643
1644             fjx2             = _mm_add_pd(fjx2,tx);
1645             fjy2             = _mm_add_pd(fjy2,ty);
1646             fjz2             = _mm_add_pd(fjz2,tz);
1647
1648             /**************************
1649              * CALCULATE INTERACTIONS *
1650              **************************/
1651
1652             r10              = _mm_mul_pd(rsq10,rinv10);
1653
1654             /* Calculate table index by multiplying r with table scale and truncate to integer */
1655             rt               = _mm_mul_pd(r10,vftabscale);
1656             vfitab           = _mm_cvttpd_epi32(rt);
1657             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1658             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1659
1660             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1661             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1662             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1663             GMX_MM_TRANSPOSE2_PD(Y,F);
1664             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1665             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1666             GMX_MM_TRANSPOSE2_PD(G,H);
1667             Heps             = _mm_mul_pd(vfeps,H);
1668             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1669             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1670             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1671
1672             fscal            = felec;
1673
1674             /* Calculate temporary vectorial force */
1675             tx               = _mm_mul_pd(fscal,dx10);
1676             ty               = _mm_mul_pd(fscal,dy10);
1677             tz               = _mm_mul_pd(fscal,dz10);
1678
1679             /* Update vectorial force */
1680             fix1             = _mm_add_pd(fix1,tx);
1681             fiy1             = _mm_add_pd(fiy1,ty);
1682             fiz1             = _mm_add_pd(fiz1,tz);
1683
1684             fjx0             = _mm_add_pd(fjx0,tx);
1685             fjy0             = _mm_add_pd(fjy0,ty);
1686             fjz0             = _mm_add_pd(fjz0,tz);
1687
1688             /**************************
1689              * CALCULATE INTERACTIONS *
1690              **************************/
1691
1692             r11              = _mm_mul_pd(rsq11,rinv11);
1693
1694             /* Calculate table index by multiplying r with table scale and truncate to integer */
1695             rt               = _mm_mul_pd(r11,vftabscale);
1696             vfitab           = _mm_cvttpd_epi32(rt);
1697             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1698             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1699
1700             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1701             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1702             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1703             GMX_MM_TRANSPOSE2_PD(Y,F);
1704             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1705             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1706             GMX_MM_TRANSPOSE2_PD(G,H);
1707             Heps             = _mm_mul_pd(vfeps,H);
1708             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1709             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1710             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1711
1712             fscal            = felec;
1713
1714             /* Calculate temporary vectorial force */
1715             tx               = _mm_mul_pd(fscal,dx11);
1716             ty               = _mm_mul_pd(fscal,dy11);
1717             tz               = _mm_mul_pd(fscal,dz11);
1718
1719             /* Update vectorial force */
1720             fix1             = _mm_add_pd(fix1,tx);
1721             fiy1             = _mm_add_pd(fiy1,ty);
1722             fiz1             = _mm_add_pd(fiz1,tz);
1723
1724             fjx1             = _mm_add_pd(fjx1,tx);
1725             fjy1             = _mm_add_pd(fjy1,ty);
1726             fjz1             = _mm_add_pd(fjz1,tz);
1727
1728             /**************************
1729              * CALCULATE INTERACTIONS *
1730              **************************/
1731
1732             r12              = _mm_mul_pd(rsq12,rinv12);
1733
1734             /* Calculate table index by multiplying r with table scale and truncate to integer */
1735             rt               = _mm_mul_pd(r12,vftabscale);
1736             vfitab           = _mm_cvttpd_epi32(rt);
1737             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1738             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1739
1740             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1741             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1742             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1743             GMX_MM_TRANSPOSE2_PD(Y,F);
1744             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1745             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1746             GMX_MM_TRANSPOSE2_PD(G,H);
1747             Heps             = _mm_mul_pd(vfeps,H);
1748             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1749             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1750             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1751
1752             fscal            = felec;
1753
1754             /* Calculate temporary vectorial force */
1755             tx               = _mm_mul_pd(fscal,dx12);
1756             ty               = _mm_mul_pd(fscal,dy12);
1757             tz               = _mm_mul_pd(fscal,dz12);
1758
1759             /* Update vectorial force */
1760             fix1             = _mm_add_pd(fix1,tx);
1761             fiy1             = _mm_add_pd(fiy1,ty);
1762             fiz1             = _mm_add_pd(fiz1,tz);
1763
1764             fjx2             = _mm_add_pd(fjx2,tx);
1765             fjy2             = _mm_add_pd(fjy2,ty);
1766             fjz2             = _mm_add_pd(fjz2,tz);
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             r20              = _mm_mul_pd(rsq20,rinv20);
1773
1774             /* Calculate table index by multiplying r with table scale and truncate to integer */
1775             rt               = _mm_mul_pd(r20,vftabscale);
1776             vfitab           = _mm_cvttpd_epi32(rt);
1777             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1778             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1779
1780             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1781             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1782             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1783             GMX_MM_TRANSPOSE2_PD(Y,F);
1784             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1785             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1786             GMX_MM_TRANSPOSE2_PD(G,H);
1787             Heps             = _mm_mul_pd(vfeps,H);
1788             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1789             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1790             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1791
1792             fscal            = felec;
1793
1794             /* Calculate temporary vectorial force */
1795             tx               = _mm_mul_pd(fscal,dx20);
1796             ty               = _mm_mul_pd(fscal,dy20);
1797             tz               = _mm_mul_pd(fscal,dz20);
1798
1799             /* Update vectorial force */
1800             fix2             = _mm_add_pd(fix2,tx);
1801             fiy2             = _mm_add_pd(fiy2,ty);
1802             fiz2             = _mm_add_pd(fiz2,tz);
1803
1804             fjx0             = _mm_add_pd(fjx0,tx);
1805             fjy0             = _mm_add_pd(fjy0,ty);
1806             fjz0             = _mm_add_pd(fjz0,tz);
1807
1808             /**************************
1809              * CALCULATE INTERACTIONS *
1810              **************************/
1811
1812             r21              = _mm_mul_pd(rsq21,rinv21);
1813
1814             /* Calculate table index by multiplying r with table scale and truncate to integer */
1815             rt               = _mm_mul_pd(r21,vftabscale);
1816             vfitab           = _mm_cvttpd_epi32(rt);
1817             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1818             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1819
1820             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1821             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1822             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1823             GMX_MM_TRANSPOSE2_PD(Y,F);
1824             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1825             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1826             GMX_MM_TRANSPOSE2_PD(G,H);
1827             Heps             = _mm_mul_pd(vfeps,H);
1828             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1829             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1830             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1831
1832             fscal            = felec;
1833
1834             /* Calculate temporary vectorial force */
1835             tx               = _mm_mul_pd(fscal,dx21);
1836             ty               = _mm_mul_pd(fscal,dy21);
1837             tz               = _mm_mul_pd(fscal,dz21);
1838
1839             /* Update vectorial force */
1840             fix2             = _mm_add_pd(fix2,tx);
1841             fiy2             = _mm_add_pd(fiy2,ty);
1842             fiz2             = _mm_add_pd(fiz2,tz);
1843
1844             fjx1             = _mm_add_pd(fjx1,tx);
1845             fjy1             = _mm_add_pd(fjy1,ty);
1846             fjz1             = _mm_add_pd(fjz1,tz);
1847
1848             /**************************
1849              * CALCULATE INTERACTIONS *
1850              **************************/
1851
1852             r22              = _mm_mul_pd(rsq22,rinv22);
1853
1854             /* Calculate table index by multiplying r with table scale and truncate to integer */
1855             rt               = _mm_mul_pd(r22,vftabscale);
1856             vfitab           = _mm_cvttpd_epi32(rt);
1857             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1858             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1859
1860             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1861             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1862             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1863             GMX_MM_TRANSPOSE2_PD(Y,F);
1864             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1865             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1866             GMX_MM_TRANSPOSE2_PD(G,H);
1867             Heps             = _mm_mul_pd(vfeps,H);
1868             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1869             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1870             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1871
1872             fscal            = felec;
1873
1874             /* Calculate temporary vectorial force */
1875             tx               = _mm_mul_pd(fscal,dx22);
1876             ty               = _mm_mul_pd(fscal,dy22);
1877             tz               = _mm_mul_pd(fscal,dz22);
1878
1879             /* Update vectorial force */
1880             fix2             = _mm_add_pd(fix2,tx);
1881             fiy2             = _mm_add_pd(fiy2,ty);
1882             fiz2             = _mm_add_pd(fiz2,tz);
1883
1884             fjx2             = _mm_add_pd(fjx2,tx);
1885             fjy2             = _mm_add_pd(fjy2,ty);
1886             fjz2             = _mm_add_pd(fjz2,tz);
1887
1888             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1889
1890             /* Inner loop uses 373 flops */
1891         }
1892
1893         if(jidx<j_index_end)
1894         {
1895
1896             jnrA             = jjnr[jidx];
1897             j_coord_offsetA  = DIM*jnrA;
1898
1899             /* load j atom coordinates */
1900             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1901                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1902
1903             /* Calculate displacement vector */
1904             dx00             = _mm_sub_pd(ix0,jx0);
1905             dy00             = _mm_sub_pd(iy0,jy0);
1906             dz00             = _mm_sub_pd(iz0,jz0);
1907             dx01             = _mm_sub_pd(ix0,jx1);
1908             dy01             = _mm_sub_pd(iy0,jy1);
1909             dz01             = _mm_sub_pd(iz0,jz1);
1910             dx02             = _mm_sub_pd(ix0,jx2);
1911             dy02             = _mm_sub_pd(iy0,jy2);
1912             dz02             = _mm_sub_pd(iz0,jz2);
1913             dx10             = _mm_sub_pd(ix1,jx0);
1914             dy10             = _mm_sub_pd(iy1,jy0);
1915             dz10             = _mm_sub_pd(iz1,jz0);
1916             dx11             = _mm_sub_pd(ix1,jx1);
1917             dy11             = _mm_sub_pd(iy1,jy1);
1918             dz11             = _mm_sub_pd(iz1,jz1);
1919             dx12             = _mm_sub_pd(ix1,jx2);
1920             dy12             = _mm_sub_pd(iy1,jy2);
1921             dz12             = _mm_sub_pd(iz1,jz2);
1922             dx20             = _mm_sub_pd(ix2,jx0);
1923             dy20             = _mm_sub_pd(iy2,jy0);
1924             dz20             = _mm_sub_pd(iz2,jz0);
1925             dx21             = _mm_sub_pd(ix2,jx1);
1926             dy21             = _mm_sub_pd(iy2,jy1);
1927             dz21             = _mm_sub_pd(iz2,jz1);
1928             dx22             = _mm_sub_pd(ix2,jx2);
1929             dy22             = _mm_sub_pd(iy2,jy2);
1930             dz22             = _mm_sub_pd(iz2,jz2);
1931
1932             /* Calculate squared distance and things based on it */
1933             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1934             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1935             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1936             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1937             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1938             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1939             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1940             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1941             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1942
1943             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1944             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1945             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1946             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1947             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1948             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1949             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1950             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1951             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1952
1953             fjx0             = _mm_setzero_pd();
1954             fjy0             = _mm_setzero_pd();
1955             fjz0             = _mm_setzero_pd();
1956             fjx1             = _mm_setzero_pd();
1957             fjy1             = _mm_setzero_pd();
1958             fjz1             = _mm_setzero_pd();
1959             fjx2             = _mm_setzero_pd();
1960             fjy2             = _mm_setzero_pd();
1961             fjz2             = _mm_setzero_pd();
1962
1963             /**************************
1964              * CALCULATE INTERACTIONS *
1965              **************************/
1966
1967             r00              = _mm_mul_pd(rsq00,rinv00);
1968
1969             /* Calculate table index by multiplying r with table scale and truncate to integer */
1970             rt               = _mm_mul_pd(r00,vftabscale);
1971             vfitab           = _mm_cvttpd_epi32(rt);
1972             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1973             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1974
1975             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1976             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1977             F                = _mm_setzero_pd();
1978             GMX_MM_TRANSPOSE2_PD(Y,F);
1979             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1980             H                = _mm_setzero_pd();
1981             GMX_MM_TRANSPOSE2_PD(G,H);
1982             Heps             = _mm_mul_pd(vfeps,H);
1983             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1984             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1985             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1986
1987             /* CUBIC SPLINE TABLE DISPERSION */
1988             vfitab           = _mm_add_epi32(vfitab,ifour);
1989             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1990             F                = _mm_setzero_pd();
1991             GMX_MM_TRANSPOSE2_PD(Y,F);
1992             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1993             H                = _mm_setzero_pd();
1994             GMX_MM_TRANSPOSE2_PD(G,H);
1995             Heps             = _mm_mul_pd(vfeps,H);
1996             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1997             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1998             fvdw6            = _mm_mul_pd(c6_00,FF);
1999
2000             /* CUBIC SPLINE TABLE REPULSION */
2001             vfitab           = _mm_add_epi32(vfitab,ifour);
2002             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2003             F                = _mm_setzero_pd();
2004             GMX_MM_TRANSPOSE2_PD(Y,F);
2005             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2006             H                = _mm_setzero_pd();
2007             GMX_MM_TRANSPOSE2_PD(G,H);
2008             Heps             = _mm_mul_pd(vfeps,H);
2009             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2010             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2011             fvdw12           = _mm_mul_pd(c12_00,FF);
2012             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2013
2014             fscal            = _mm_add_pd(felec,fvdw);
2015
2016             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2017
2018             /* Calculate temporary vectorial force */
2019             tx               = _mm_mul_pd(fscal,dx00);
2020             ty               = _mm_mul_pd(fscal,dy00);
2021             tz               = _mm_mul_pd(fscal,dz00);
2022
2023             /* Update vectorial force */
2024             fix0             = _mm_add_pd(fix0,tx);
2025             fiy0             = _mm_add_pd(fiy0,ty);
2026             fiz0             = _mm_add_pd(fiz0,tz);
2027
2028             fjx0             = _mm_add_pd(fjx0,tx);
2029             fjy0             = _mm_add_pd(fjy0,ty);
2030             fjz0             = _mm_add_pd(fjz0,tz);
2031
2032             /**************************
2033              * CALCULATE INTERACTIONS *
2034              **************************/
2035
2036             r01              = _mm_mul_pd(rsq01,rinv01);
2037
2038             /* Calculate table index by multiplying r with table scale and truncate to integer */
2039             rt               = _mm_mul_pd(r01,vftabscale);
2040             vfitab           = _mm_cvttpd_epi32(rt);
2041             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2042             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2043
2044             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2045             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2046             F                = _mm_setzero_pd();
2047             GMX_MM_TRANSPOSE2_PD(Y,F);
2048             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2049             H                = _mm_setzero_pd();
2050             GMX_MM_TRANSPOSE2_PD(G,H);
2051             Heps             = _mm_mul_pd(vfeps,H);
2052             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2053             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2054             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
2055
2056             fscal            = felec;
2057
2058             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2059
2060             /* Calculate temporary vectorial force */
2061             tx               = _mm_mul_pd(fscal,dx01);
2062             ty               = _mm_mul_pd(fscal,dy01);
2063             tz               = _mm_mul_pd(fscal,dz01);
2064
2065             /* Update vectorial force */
2066             fix0             = _mm_add_pd(fix0,tx);
2067             fiy0             = _mm_add_pd(fiy0,ty);
2068             fiz0             = _mm_add_pd(fiz0,tz);
2069
2070             fjx1             = _mm_add_pd(fjx1,tx);
2071             fjy1             = _mm_add_pd(fjy1,ty);
2072             fjz1             = _mm_add_pd(fjz1,tz);
2073
2074             /**************************
2075              * CALCULATE INTERACTIONS *
2076              **************************/
2077
2078             r02              = _mm_mul_pd(rsq02,rinv02);
2079
2080             /* Calculate table index by multiplying r with table scale and truncate to integer */
2081             rt               = _mm_mul_pd(r02,vftabscale);
2082             vfitab           = _mm_cvttpd_epi32(rt);
2083             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2084             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2085
2086             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2087             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2088             F                = _mm_setzero_pd();
2089             GMX_MM_TRANSPOSE2_PD(Y,F);
2090             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2091             H                = _mm_setzero_pd();
2092             GMX_MM_TRANSPOSE2_PD(G,H);
2093             Heps             = _mm_mul_pd(vfeps,H);
2094             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2095             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2096             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
2097
2098             fscal            = felec;
2099
2100             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101
2102             /* Calculate temporary vectorial force */
2103             tx               = _mm_mul_pd(fscal,dx02);
2104             ty               = _mm_mul_pd(fscal,dy02);
2105             tz               = _mm_mul_pd(fscal,dz02);
2106
2107             /* Update vectorial force */
2108             fix0             = _mm_add_pd(fix0,tx);
2109             fiy0             = _mm_add_pd(fiy0,ty);
2110             fiz0             = _mm_add_pd(fiz0,tz);
2111
2112             fjx2             = _mm_add_pd(fjx2,tx);
2113             fjy2             = _mm_add_pd(fjy2,ty);
2114             fjz2             = _mm_add_pd(fjz2,tz);
2115
2116             /**************************
2117              * CALCULATE INTERACTIONS *
2118              **************************/
2119
2120             r10              = _mm_mul_pd(rsq10,rinv10);
2121
2122             /* Calculate table index by multiplying r with table scale and truncate to integer */
2123             rt               = _mm_mul_pd(r10,vftabscale);
2124             vfitab           = _mm_cvttpd_epi32(rt);
2125             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2126             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2127
2128             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2129             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2130             F                = _mm_setzero_pd();
2131             GMX_MM_TRANSPOSE2_PD(Y,F);
2132             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2133             H                = _mm_setzero_pd();
2134             GMX_MM_TRANSPOSE2_PD(G,H);
2135             Heps             = _mm_mul_pd(vfeps,H);
2136             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2137             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2138             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2139
2140             fscal            = felec;
2141
2142             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2143
2144             /* Calculate temporary vectorial force */
2145             tx               = _mm_mul_pd(fscal,dx10);
2146             ty               = _mm_mul_pd(fscal,dy10);
2147             tz               = _mm_mul_pd(fscal,dz10);
2148
2149             /* Update vectorial force */
2150             fix1             = _mm_add_pd(fix1,tx);
2151             fiy1             = _mm_add_pd(fiy1,ty);
2152             fiz1             = _mm_add_pd(fiz1,tz);
2153
2154             fjx0             = _mm_add_pd(fjx0,tx);
2155             fjy0             = _mm_add_pd(fjy0,ty);
2156             fjz0             = _mm_add_pd(fjz0,tz);
2157
2158             /**************************
2159              * CALCULATE INTERACTIONS *
2160              **************************/
2161
2162             r11              = _mm_mul_pd(rsq11,rinv11);
2163
2164             /* Calculate table index by multiplying r with table scale and truncate to integer */
2165             rt               = _mm_mul_pd(r11,vftabscale);
2166             vfitab           = _mm_cvttpd_epi32(rt);
2167             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2168             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2169
2170             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2171             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2172             F                = _mm_setzero_pd();
2173             GMX_MM_TRANSPOSE2_PD(Y,F);
2174             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2175             H                = _mm_setzero_pd();
2176             GMX_MM_TRANSPOSE2_PD(G,H);
2177             Heps             = _mm_mul_pd(vfeps,H);
2178             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2179             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2180             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2181
2182             fscal            = felec;
2183
2184             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2185
2186             /* Calculate temporary vectorial force */
2187             tx               = _mm_mul_pd(fscal,dx11);
2188             ty               = _mm_mul_pd(fscal,dy11);
2189             tz               = _mm_mul_pd(fscal,dz11);
2190
2191             /* Update vectorial force */
2192             fix1             = _mm_add_pd(fix1,tx);
2193             fiy1             = _mm_add_pd(fiy1,ty);
2194             fiz1             = _mm_add_pd(fiz1,tz);
2195
2196             fjx1             = _mm_add_pd(fjx1,tx);
2197             fjy1             = _mm_add_pd(fjy1,ty);
2198             fjz1             = _mm_add_pd(fjz1,tz);
2199
2200             /**************************
2201              * CALCULATE INTERACTIONS *
2202              **************************/
2203
2204             r12              = _mm_mul_pd(rsq12,rinv12);
2205
2206             /* Calculate table index by multiplying r with table scale and truncate to integer */
2207             rt               = _mm_mul_pd(r12,vftabscale);
2208             vfitab           = _mm_cvttpd_epi32(rt);
2209             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2210             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2211
2212             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2213             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2214             F                = _mm_setzero_pd();
2215             GMX_MM_TRANSPOSE2_PD(Y,F);
2216             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2217             H                = _mm_setzero_pd();
2218             GMX_MM_TRANSPOSE2_PD(G,H);
2219             Heps             = _mm_mul_pd(vfeps,H);
2220             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2221             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2222             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2223
2224             fscal            = felec;
2225
2226             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2227
2228             /* Calculate temporary vectorial force */
2229             tx               = _mm_mul_pd(fscal,dx12);
2230             ty               = _mm_mul_pd(fscal,dy12);
2231             tz               = _mm_mul_pd(fscal,dz12);
2232
2233             /* Update vectorial force */
2234             fix1             = _mm_add_pd(fix1,tx);
2235             fiy1             = _mm_add_pd(fiy1,ty);
2236             fiz1             = _mm_add_pd(fiz1,tz);
2237
2238             fjx2             = _mm_add_pd(fjx2,tx);
2239             fjy2             = _mm_add_pd(fjy2,ty);
2240             fjz2             = _mm_add_pd(fjz2,tz);
2241
2242             /**************************
2243              * CALCULATE INTERACTIONS *
2244              **************************/
2245
2246             r20              = _mm_mul_pd(rsq20,rinv20);
2247
2248             /* Calculate table index by multiplying r with table scale and truncate to integer */
2249             rt               = _mm_mul_pd(r20,vftabscale);
2250             vfitab           = _mm_cvttpd_epi32(rt);
2251             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2252             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2253
2254             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2255             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2256             F                = _mm_setzero_pd();
2257             GMX_MM_TRANSPOSE2_PD(Y,F);
2258             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2259             H                = _mm_setzero_pd();
2260             GMX_MM_TRANSPOSE2_PD(G,H);
2261             Heps             = _mm_mul_pd(vfeps,H);
2262             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2263             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2264             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2265
2266             fscal            = felec;
2267
2268             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2269
2270             /* Calculate temporary vectorial force */
2271             tx               = _mm_mul_pd(fscal,dx20);
2272             ty               = _mm_mul_pd(fscal,dy20);
2273             tz               = _mm_mul_pd(fscal,dz20);
2274
2275             /* Update vectorial force */
2276             fix2             = _mm_add_pd(fix2,tx);
2277             fiy2             = _mm_add_pd(fiy2,ty);
2278             fiz2             = _mm_add_pd(fiz2,tz);
2279
2280             fjx0             = _mm_add_pd(fjx0,tx);
2281             fjy0             = _mm_add_pd(fjy0,ty);
2282             fjz0             = _mm_add_pd(fjz0,tz);
2283
2284             /**************************
2285              * CALCULATE INTERACTIONS *
2286              **************************/
2287
2288             r21              = _mm_mul_pd(rsq21,rinv21);
2289
2290             /* Calculate table index by multiplying r with table scale and truncate to integer */
2291             rt               = _mm_mul_pd(r21,vftabscale);
2292             vfitab           = _mm_cvttpd_epi32(rt);
2293             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2294             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2295
2296             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2297             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2298             F                = _mm_setzero_pd();
2299             GMX_MM_TRANSPOSE2_PD(Y,F);
2300             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2301             H                = _mm_setzero_pd();
2302             GMX_MM_TRANSPOSE2_PD(G,H);
2303             Heps             = _mm_mul_pd(vfeps,H);
2304             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2305             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2306             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2307
2308             fscal            = felec;
2309
2310             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2311
2312             /* Calculate temporary vectorial force */
2313             tx               = _mm_mul_pd(fscal,dx21);
2314             ty               = _mm_mul_pd(fscal,dy21);
2315             tz               = _mm_mul_pd(fscal,dz21);
2316
2317             /* Update vectorial force */
2318             fix2             = _mm_add_pd(fix2,tx);
2319             fiy2             = _mm_add_pd(fiy2,ty);
2320             fiz2             = _mm_add_pd(fiz2,tz);
2321
2322             fjx1             = _mm_add_pd(fjx1,tx);
2323             fjy1             = _mm_add_pd(fjy1,ty);
2324             fjz1             = _mm_add_pd(fjz1,tz);
2325
2326             /**************************
2327              * CALCULATE INTERACTIONS *
2328              **************************/
2329
2330             r22              = _mm_mul_pd(rsq22,rinv22);
2331
2332             /* Calculate table index by multiplying r with table scale and truncate to integer */
2333             rt               = _mm_mul_pd(r22,vftabscale);
2334             vfitab           = _mm_cvttpd_epi32(rt);
2335             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2336             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2337
2338             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2339             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2340             F                = _mm_setzero_pd();
2341             GMX_MM_TRANSPOSE2_PD(Y,F);
2342             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2343             H                = _mm_setzero_pd();
2344             GMX_MM_TRANSPOSE2_PD(G,H);
2345             Heps             = _mm_mul_pd(vfeps,H);
2346             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2347             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2348             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2349
2350             fscal            = felec;
2351
2352             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2353
2354             /* Calculate temporary vectorial force */
2355             tx               = _mm_mul_pd(fscal,dx22);
2356             ty               = _mm_mul_pd(fscal,dy22);
2357             tz               = _mm_mul_pd(fscal,dz22);
2358
2359             /* Update vectorial force */
2360             fix2             = _mm_add_pd(fix2,tx);
2361             fiy2             = _mm_add_pd(fiy2,ty);
2362             fiz2             = _mm_add_pd(fiz2,tz);
2363
2364             fjx2             = _mm_add_pd(fjx2,tx);
2365             fjy2             = _mm_add_pd(fjy2,ty);
2366             fjz2             = _mm_add_pd(fjz2,tz);
2367
2368             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2369
2370             /* Inner loop uses 373 flops */
2371         }
2372
2373         /* End of innermost loop */
2374
2375         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2376                                               f+i_coord_offset,fshift+i_shift_offset);
2377
2378         /* Increment number of inner iterations */
2379         inneriter                  += j_index_end - j_index_start;
2380
2381         /* Outer loop uses 18 flops */
2382     }
2383
2384     /* Increment number of outer iterations */
2385     outeriter        += nri;
2386
2387     /* Update outer/inner flops */
2388
2389     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*373);
2390 }