src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_double
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     int              vdwjidx1A,vdwjidx1B;
  75     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  76     int              vdwjidx2A,vdwjidx2B;
  77     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  78     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  80     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  81     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  83     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  84     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  86     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          vfitab;
  90     __m128i          ifour       = _mm_set1_epi32(4);
  91     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  92     real             *vftab;
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 117     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 118     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 119
 120     jq0              = _mm_set1_pd(charge[inr+0]);
 121     jq1              = _mm_set1_pd(charge[inr+1]);
 122     jq2              = _mm_set1_pd(charge[inr+2]);
 123     qq00             = _mm_mul_pd(iq0,jq0);
 124     qq01             = _mm_mul_pd(iq0,jq1);
 125     qq02             = _mm_mul_pd(iq0,jq2);
 126     qq10             = _mm_mul_pd(iq1,jq0);
 127     qq11             = _mm_mul_pd(iq1,jq1);
 128     qq12             = _mm_mul_pd(iq1,jq2);
 129     qq20             = _mm_mul_pd(iq2,jq0);
 130     qq21             = _mm_mul_pd(iq2,jq1);
 131     qq22             = _mm_mul_pd(iq2,jq2);
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 157                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 158
 159         fix0             = _mm_setzero_pd();
 160         fiy0             = _mm_setzero_pd();
 161         fiz0             = _mm_setzero_pd();
 162         fix1             = _mm_setzero_pd();
 163         fiy1             = _mm_setzero_pd();
 164         fiz1             = _mm_setzero_pd();
 165         fix2             = _mm_setzero_pd();
 166         fiy2             = _mm_setzero_pd();
 167         fiz2             = _mm_setzero_pd();
 168
 169         /* Reset potential sums */
 170         velecsum         = _mm_setzero_pd();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181
 182             /* load j atom coordinates */
 183             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 185
 186             /* Calculate displacement vector */
 187             dx00             = _mm_sub_pd(ix0,jx0);
 188             dy00             = _mm_sub_pd(iy0,jy0);
 189             dz00             = _mm_sub_pd(iz0,jz0);
 190             dx01             = _mm_sub_pd(ix0,jx1);
 191             dy01             = _mm_sub_pd(iy0,jy1);
 192             dz01             = _mm_sub_pd(iz0,jz1);
 193             dx02             = _mm_sub_pd(ix0,jx2);
 194             dy02             = _mm_sub_pd(iy0,jy2);
 195             dz02             = _mm_sub_pd(iz0,jz2);
 196             dx10             = _mm_sub_pd(ix1,jx0);
 197             dy10             = _mm_sub_pd(iy1,jy0);
 198             dz10             = _mm_sub_pd(iz1,jz0);
 199             dx11             = _mm_sub_pd(ix1,jx1);
 200             dy11             = _mm_sub_pd(iy1,jy1);
 201             dz11             = _mm_sub_pd(iz1,jz1);
 202             dx12             = _mm_sub_pd(ix1,jx2);
 203             dy12             = _mm_sub_pd(iy1,jy2);
 204             dz12             = _mm_sub_pd(iz1,jz2);
 205             dx20             = _mm_sub_pd(ix2,jx0);
 206             dy20             = _mm_sub_pd(iy2,jy0);
 207             dz20             = _mm_sub_pd(iz2,jz0);
 208             dx21             = _mm_sub_pd(ix2,jx1);
 209             dy21             = _mm_sub_pd(iy2,jy1);
 210             dz21             = _mm_sub_pd(iz2,jz1);
 211             dx22             = _mm_sub_pd(ix2,jx2);
 212             dy22             = _mm_sub_pd(iy2,jy2);
 213             dz22             = _mm_sub_pd(iz2,jz2);
 214
 215             /* Calculate squared distance and things based on it */
 216             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 217             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 218             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 219             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 220             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 221             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 222             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 223             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 224             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 225
 226             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 227             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 228             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 229             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 230             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 231             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 232             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 233             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 234             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 235
 236             fjx0             = _mm_setzero_pd();
 237             fjy0             = _mm_setzero_pd();
 238             fjz0             = _mm_setzero_pd();
 239             fjx1             = _mm_setzero_pd();
 240             fjy1             = _mm_setzero_pd();
 241             fjz1             = _mm_setzero_pd();
 242             fjx2             = _mm_setzero_pd();
 243             fjy2             = _mm_setzero_pd();
 244             fjz2             = _mm_setzero_pd();
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _mm_mul_pd(rsq00,rinv00);
 251
 252             /* Calculate table index by multiplying r with table scale and truncate to integer */
 253             rt               = _mm_mul_pd(r00,vftabscale);
 254             vfitab           = _mm_cvttpd_epi32(rt);
 255             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 256             vfitab           = _mm_slli_epi32(vfitab,2);
 257
 258             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 259             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 260             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 261             GMX_MM_TRANSPOSE2_PD(Y,F);
 262             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 263             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 264             GMX_MM_TRANSPOSE2_PD(G,H);
 265             Heps             = _mm_mul_pd(vfeps,H);
 266             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 267             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 268             velec            = _mm_mul_pd(qq00,VV);
 269             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 270             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             velecsum         = _mm_add_pd(velecsum,velec);
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = _mm_mul_pd(fscal,dx00);
 279             ty               = _mm_mul_pd(fscal,dy00);
 280             tz               = _mm_mul_pd(fscal,dz00);
 281
 282             /* Update vectorial force */
 283             fix0             = _mm_add_pd(fix0,tx);
 284             fiy0             = _mm_add_pd(fiy0,ty);
 285             fiz0             = _mm_add_pd(fiz0,tz);
 286
 287             fjx0             = _mm_add_pd(fjx0,tx);
 288             fjy0             = _mm_add_pd(fjy0,ty);
 289             fjz0             = _mm_add_pd(fjz0,tz);
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             r01              = _mm_mul_pd(rsq01,rinv01);
 296
 297             /* Calculate table index by multiplying r with table scale and truncate to integer */
 298             rt               = _mm_mul_pd(r01,vftabscale);
 299             vfitab           = _mm_cvttpd_epi32(rt);
 300             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 301             vfitab           = _mm_slli_epi32(vfitab,2);
 302
 303             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 304             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 305             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 306             GMX_MM_TRANSPOSE2_PD(Y,F);
 307             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 308             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 309             GMX_MM_TRANSPOSE2_PD(G,H);
 310             Heps             = _mm_mul_pd(vfeps,H);
 311             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 312             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 313             velec            = _mm_mul_pd(qq01,VV);
 314             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 315             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velecsum         = _mm_add_pd(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = _mm_mul_pd(fscal,dx01);
 324             ty               = _mm_mul_pd(fscal,dy01);
 325             tz               = _mm_mul_pd(fscal,dz01);
 326
 327             /* Update vectorial force */
 328             fix0             = _mm_add_pd(fix0,tx);
 329             fiy0             = _mm_add_pd(fiy0,ty);
 330             fiz0             = _mm_add_pd(fiz0,tz);
 331
 332             fjx1             = _mm_add_pd(fjx1,tx);
 333             fjy1             = _mm_add_pd(fjy1,ty);
 334             fjz1             = _mm_add_pd(fjz1,tz);
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             r02              = _mm_mul_pd(rsq02,rinv02);
 341
 342             /* Calculate table index by multiplying r with table scale and truncate to integer */
 343             rt               = _mm_mul_pd(r02,vftabscale);
 344             vfitab           = _mm_cvttpd_epi32(rt);
 345             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 346             vfitab           = _mm_slli_epi32(vfitab,2);
 347
 348             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 349             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 350             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 351             GMX_MM_TRANSPOSE2_PD(Y,F);
 352             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 353             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 354             GMX_MM_TRANSPOSE2_PD(G,H);
 355             Heps             = _mm_mul_pd(vfeps,H);
 356             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 357             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 358             velec            = _mm_mul_pd(qq02,VV);
 359             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 360             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velecsum         = _mm_add_pd(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm_mul_pd(fscal,dx02);
 369             ty               = _mm_mul_pd(fscal,dy02);
 370             tz               = _mm_mul_pd(fscal,dz02);
 371
 372             /* Update vectorial force */
 373             fix0             = _mm_add_pd(fix0,tx);
 374             fiy0             = _mm_add_pd(fiy0,ty);
 375             fiz0             = _mm_add_pd(fiz0,tz);
 376
 377             fjx2             = _mm_add_pd(fjx2,tx);
 378             fjy2             = _mm_add_pd(fjy2,ty);
 379             fjz2             = _mm_add_pd(fjz2,tz);
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             r10              = _mm_mul_pd(rsq10,rinv10);
 386
 387             /* Calculate table index by multiplying r with table scale and truncate to integer */
 388             rt               = _mm_mul_pd(r10,vftabscale);
 389             vfitab           = _mm_cvttpd_epi32(rt);
 390             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 391             vfitab           = _mm_slli_epi32(vfitab,2);
 392
 393             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 394             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 395             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 396             GMX_MM_TRANSPOSE2_PD(Y,F);
 397             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 398             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 399             GMX_MM_TRANSPOSE2_PD(G,H);
 400             Heps             = _mm_mul_pd(vfeps,H);
 401             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 402             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 403             velec            = _mm_mul_pd(qq10,VV);
 404             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 405             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velecsum         = _mm_add_pd(velecsum,velec);
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = _mm_mul_pd(fscal,dx10);
 414             ty               = _mm_mul_pd(fscal,dy10);
 415             tz               = _mm_mul_pd(fscal,dz10);
 416
 417             /* Update vectorial force */
 418             fix1             = _mm_add_pd(fix1,tx);
 419             fiy1             = _mm_add_pd(fiy1,ty);
 420             fiz1             = _mm_add_pd(fiz1,tz);
 421
 422             fjx0             = _mm_add_pd(fjx0,tx);
 423             fjy0             = _mm_add_pd(fjy0,ty);
 424             fjz0             = _mm_add_pd(fjz0,tz);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             r11              = _mm_mul_pd(rsq11,rinv11);
 431
 432             /* Calculate table index by multiplying r with table scale and truncate to integer */
 433             rt               = _mm_mul_pd(r11,vftabscale);
 434             vfitab           = _mm_cvttpd_epi32(rt);
 435             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 436             vfitab           = _mm_slli_epi32(vfitab,2);
 437
 438             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 439             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 440             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 441             GMX_MM_TRANSPOSE2_PD(Y,F);
 442             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 443             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 444             GMX_MM_TRANSPOSE2_PD(G,H);
 445             Heps             = _mm_mul_pd(vfeps,H);
 446             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 447             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 448             velec            = _mm_mul_pd(qq11,VV);
 449             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 450             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velecsum         = _mm_add_pd(velecsum,velec);
 454
 455             fscal            = felec;
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = _mm_mul_pd(fscal,dx11);
 459             ty               = _mm_mul_pd(fscal,dy11);
 460             tz               = _mm_mul_pd(fscal,dz11);
 461
 462             /* Update vectorial force */
 463             fix1             = _mm_add_pd(fix1,tx);
 464             fiy1             = _mm_add_pd(fiy1,ty);
 465             fiz1             = _mm_add_pd(fiz1,tz);
 466
 467             fjx1             = _mm_add_pd(fjx1,tx);
 468             fjy1             = _mm_add_pd(fjy1,ty);
 469             fjz1             = _mm_add_pd(fjz1,tz);
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             r12              = _mm_mul_pd(rsq12,rinv12);
 476
 477             /* Calculate table index by multiplying r with table scale and truncate to integer */
 478             rt               = _mm_mul_pd(r12,vftabscale);
 479             vfitab           = _mm_cvttpd_epi32(rt);
 480             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 481             vfitab           = _mm_slli_epi32(vfitab,2);
 482
 483             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 484             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 485             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 486             GMX_MM_TRANSPOSE2_PD(Y,F);
 487             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 488             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 489             GMX_MM_TRANSPOSE2_PD(G,H);
 490             Heps             = _mm_mul_pd(vfeps,H);
 491             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 492             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 493             velec            = _mm_mul_pd(qq12,VV);
 494             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 495             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velecsum         = _mm_add_pd(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_pd(fscal,dx12);
 504             ty               = _mm_mul_pd(fscal,dy12);
 505             tz               = _mm_mul_pd(fscal,dz12);
 506
 507             /* Update vectorial force */
 508             fix1             = _mm_add_pd(fix1,tx);
 509             fiy1             = _mm_add_pd(fiy1,ty);
 510             fiz1             = _mm_add_pd(fiz1,tz);
 511
 512             fjx2             = _mm_add_pd(fjx2,tx);
 513             fjy2             = _mm_add_pd(fjy2,ty);
 514             fjz2             = _mm_add_pd(fjz2,tz);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r20              = _mm_mul_pd(rsq20,rinv20);
 521
 522             /* Calculate table index by multiplying r with table scale and truncate to integer */
 523             rt               = _mm_mul_pd(r20,vftabscale);
 524             vfitab           = _mm_cvttpd_epi32(rt);
 525             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 526             vfitab           = _mm_slli_epi32(vfitab,2);
 527
 528             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 529             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 530             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 531             GMX_MM_TRANSPOSE2_PD(Y,F);
 532             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 533             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 534             GMX_MM_TRANSPOSE2_PD(G,H);
 535             Heps             = _mm_mul_pd(vfeps,H);
 536             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 537             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 538             velec            = _mm_mul_pd(qq20,VV);
 539             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 540             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
 541
 542             /* Update potential sum for this i atom from the interaction with this j atom. */
 543             velecsum         = _mm_add_pd(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = _mm_mul_pd(fscal,dx20);
 549             ty               = _mm_mul_pd(fscal,dy20);
 550             tz               = _mm_mul_pd(fscal,dz20);
 551
 552             /* Update vectorial force */
 553             fix2             = _mm_add_pd(fix2,tx);
 554             fiy2             = _mm_add_pd(fiy2,ty);
 555             fiz2             = _mm_add_pd(fiz2,tz);
 556
 557             fjx0             = _mm_add_pd(fjx0,tx);
 558             fjy0             = _mm_add_pd(fjy0,ty);
 559             fjz0             = _mm_add_pd(fjz0,tz);
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             r21              = _mm_mul_pd(rsq21,rinv21);
 566
 567             /* Calculate table index by multiplying r with table scale and truncate to integer */
 568             rt               = _mm_mul_pd(r21,vftabscale);
 569             vfitab           = _mm_cvttpd_epi32(rt);
 570             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 571             vfitab           = _mm_slli_epi32(vfitab,2);
 572
 573             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 574             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 575             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 576             GMX_MM_TRANSPOSE2_PD(Y,F);
 577             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 578             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 579             GMX_MM_TRANSPOSE2_PD(G,H);
 580             Heps             = _mm_mul_pd(vfeps,H);
 581             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 582             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 583             velec            = _mm_mul_pd(qq21,VV);
 584             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 585             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
 586
 587             /* Update potential sum for this i atom from the interaction with this j atom. */
 588             velecsum         = _mm_add_pd(velecsum,velec);
 589
 590             fscal            = felec;
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = _mm_mul_pd(fscal,dx21);
 594             ty               = _mm_mul_pd(fscal,dy21);
 595             tz               = _mm_mul_pd(fscal,dz21);
 596
 597             /* Update vectorial force */
 598             fix2             = _mm_add_pd(fix2,tx);
 599             fiy2             = _mm_add_pd(fiy2,ty);
 600             fiz2             = _mm_add_pd(fiz2,tz);
 601
 602             fjx1             = _mm_add_pd(fjx1,tx);
 603             fjy1             = _mm_add_pd(fjy1,ty);
 604             fjz1             = _mm_add_pd(fjz1,tz);
 605
 606             /**************************
 607              * CALCULATE INTERACTIONS *
 608              **************************/
 609
 610             r22              = _mm_mul_pd(rsq22,rinv22);
 611
 612             /* Calculate table index by multiplying r with table scale and truncate to integer */
 613             rt               = _mm_mul_pd(r22,vftabscale);
 614             vfitab           = _mm_cvttpd_epi32(rt);
 615             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 616             vfitab           = _mm_slli_epi32(vfitab,2);
 617
 618             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 619             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 620             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 621             GMX_MM_TRANSPOSE2_PD(Y,F);
 622             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 623             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 624             GMX_MM_TRANSPOSE2_PD(G,H);
 625             Heps             = _mm_mul_pd(vfeps,H);
 626             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 627             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 628             velec            = _mm_mul_pd(qq22,VV);
 629             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 630             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
 631
 632             /* Update potential sum for this i atom from the interaction with this j atom. */
 633             velecsum         = _mm_add_pd(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = _mm_mul_pd(fscal,dx22);
 639             ty               = _mm_mul_pd(fscal,dy22);
 640             tz               = _mm_mul_pd(fscal,dz22);
 641
 642             /* Update vectorial force */
 643             fix2             = _mm_add_pd(fix2,tx);
 644             fiy2             = _mm_add_pd(fiy2,ty);
 645             fiz2             = _mm_add_pd(fiz2,tz);
 646
 647             fjx2             = _mm_add_pd(fjx2,tx);
 648             fjy2             = _mm_add_pd(fjy2,ty);
 649             fjz2             = _mm_add_pd(fjz2,tz);
 650
 651             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 652
 653             /* Inner loop uses 387 flops */
 654         }
 655
 656         if(jidx<j_index_end)
 657         {
 658
 659             jnrA             = jjnr[jidx];
 660             j_coord_offsetA  = DIM*jnrA;
 661
 662             /* load j atom coordinates */
 663             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 664                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 665
 666             /* Calculate displacement vector */
 667             dx00             = _mm_sub_pd(ix0,jx0);
 668             dy00             = _mm_sub_pd(iy0,jy0);
 669             dz00             = _mm_sub_pd(iz0,jz0);
 670             dx01             = _mm_sub_pd(ix0,jx1);
 671             dy01             = _mm_sub_pd(iy0,jy1);
 672             dz01             = _mm_sub_pd(iz0,jz1);
 673             dx02             = _mm_sub_pd(ix0,jx2);
 674             dy02             = _mm_sub_pd(iy0,jy2);
 675             dz02             = _mm_sub_pd(iz0,jz2);
 676             dx10             = _mm_sub_pd(ix1,jx0);
 677             dy10             = _mm_sub_pd(iy1,jy0);
 678             dz10             = _mm_sub_pd(iz1,jz0);
 679             dx11             = _mm_sub_pd(ix1,jx1);
 680             dy11             = _mm_sub_pd(iy1,jy1);
 681             dz11             = _mm_sub_pd(iz1,jz1);
 682             dx12             = _mm_sub_pd(ix1,jx2);
 683             dy12             = _mm_sub_pd(iy1,jy2);
 684             dz12             = _mm_sub_pd(iz1,jz2);
 685             dx20             = _mm_sub_pd(ix2,jx0);
 686             dy20             = _mm_sub_pd(iy2,jy0);
 687             dz20             = _mm_sub_pd(iz2,jz0);
 688             dx21             = _mm_sub_pd(ix2,jx1);
 689             dy21             = _mm_sub_pd(iy2,jy1);
 690             dz21             = _mm_sub_pd(iz2,jz1);
 691             dx22             = _mm_sub_pd(ix2,jx2);
 692             dy22             = _mm_sub_pd(iy2,jy2);
 693             dz22             = _mm_sub_pd(iz2,jz2);
 694
 695             /* Calculate squared distance and things based on it */
 696             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 697             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 698             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 699             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 700             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 701             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 702             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 703             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 704             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 705
 706             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 707             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 708             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 709             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 710             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 711             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 712             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 713             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 714             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 715
 716             fjx0             = _mm_setzero_pd();
 717             fjy0             = _mm_setzero_pd();
 718             fjz0             = _mm_setzero_pd();
 719             fjx1             = _mm_setzero_pd();
 720             fjy1             = _mm_setzero_pd();
 721             fjz1             = _mm_setzero_pd();
 722             fjx2             = _mm_setzero_pd();
 723             fjy2             = _mm_setzero_pd();
 724             fjz2             = _mm_setzero_pd();
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             r00              = _mm_mul_pd(rsq00,rinv00);
 731
 732             /* Calculate table index by multiplying r with table scale and truncate to integer */
 733             rt               = _mm_mul_pd(r00,vftabscale);
 734             vfitab           = _mm_cvttpd_epi32(rt);
 735             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 736             vfitab           = _mm_slli_epi32(vfitab,2);
 737
 738             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 739             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 740             F                = _mm_setzero_pd();
 741             GMX_MM_TRANSPOSE2_PD(Y,F);
 742             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 743             H                = _mm_setzero_pd();
 744             GMX_MM_TRANSPOSE2_PD(G,H);
 745             Heps             = _mm_mul_pd(vfeps,H);
 746             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 747             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 748             velec            = _mm_mul_pd(qq00,VV);
 749             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 750             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 751
 752             /* Update potential sum for this i atom from the interaction with this j atom. */
 753             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 754             velecsum         = _mm_add_pd(velecsum,velec);
 755
 756             fscal            = felec;
 757
 758             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 759
 760             /* Calculate temporary vectorial force */
 761             tx               = _mm_mul_pd(fscal,dx00);
 762             ty               = _mm_mul_pd(fscal,dy00);
 763             tz               = _mm_mul_pd(fscal,dz00);
 764
 765             /* Update vectorial force */
 766             fix0             = _mm_add_pd(fix0,tx);
 767             fiy0             = _mm_add_pd(fiy0,ty);
 768             fiz0             = _mm_add_pd(fiz0,tz);
 769
 770             fjx0             = _mm_add_pd(fjx0,tx);
 771             fjy0             = _mm_add_pd(fjy0,ty);
 772             fjz0             = _mm_add_pd(fjz0,tz);
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             r01              = _mm_mul_pd(rsq01,rinv01);
 779
 780             /* Calculate table index by multiplying r with table scale and truncate to integer */
 781             rt               = _mm_mul_pd(r01,vftabscale);
 782             vfitab           = _mm_cvttpd_epi32(rt);
 783             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 784             vfitab           = _mm_slli_epi32(vfitab,2);
 785
 786             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 787             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 788             F                = _mm_setzero_pd();
 789             GMX_MM_TRANSPOSE2_PD(Y,F);
 790             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 791             H                = _mm_setzero_pd();
 792             GMX_MM_TRANSPOSE2_PD(G,H);
 793             Heps             = _mm_mul_pd(vfeps,H);
 794             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 795             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 796             velec            = _mm_mul_pd(qq01,VV);
 797             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 798             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
 799
 800             /* Update potential sum for this i atom from the interaction with this j atom. */
 801             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 802             velecsum         = _mm_add_pd(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 807
 808             /* Calculate temporary vectorial force */
 809             tx               = _mm_mul_pd(fscal,dx01);
 810             ty               = _mm_mul_pd(fscal,dy01);
 811             tz               = _mm_mul_pd(fscal,dz01);
 812
 813             /* Update vectorial force */
 814             fix0             = _mm_add_pd(fix0,tx);
 815             fiy0             = _mm_add_pd(fiy0,ty);
 816             fiz0             = _mm_add_pd(fiz0,tz);
 817
 818             fjx1             = _mm_add_pd(fjx1,tx);
 819             fjy1             = _mm_add_pd(fjy1,ty);
 820             fjz1             = _mm_add_pd(fjz1,tz);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             r02              = _mm_mul_pd(rsq02,rinv02);
 827
 828             /* Calculate table index by multiplying r with table scale and truncate to integer */
 829             rt               = _mm_mul_pd(r02,vftabscale);
 830             vfitab           = _mm_cvttpd_epi32(rt);
 831             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 832             vfitab           = _mm_slli_epi32(vfitab,2);
 833
 834             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 835             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 836             F                = _mm_setzero_pd();
 837             GMX_MM_TRANSPOSE2_PD(Y,F);
 838             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 839             H                = _mm_setzero_pd();
 840             GMX_MM_TRANSPOSE2_PD(G,H);
 841             Heps             = _mm_mul_pd(vfeps,H);
 842             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 843             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 844             velec            = _mm_mul_pd(qq02,VV);
 845             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 846             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
 847
 848             /* Update potential sum for this i atom from the interaction with this j atom. */
 849             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 850             velecsum         = _mm_add_pd(velecsum,velec);
 851
 852             fscal            = felec;
 853
 854             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 855
 856             /* Calculate temporary vectorial force */
 857             tx               = _mm_mul_pd(fscal,dx02);
 858             ty               = _mm_mul_pd(fscal,dy02);
 859             tz               = _mm_mul_pd(fscal,dz02);
 860
 861             /* Update vectorial force */
 862             fix0             = _mm_add_pd(fix0,tx);
 863             fiy0             = _mm_add_pd(fiy0,ty);
 864             fiz0             = _mm_add_pd(fiz0,tz);
 865
 866             fjx2             = _mm_add_pd(fjx2,tx);
 867             fjy2             = _mm_add_pd(fjy2,ty);
 868             fjz2             = _mm_add_pd(fjz2,tz);
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             r10              = _mm_mul_pd(rsq10,rinv10);
 875
 876             /* Calculate table index by multiplying r with table scale and truncate to integer */
 877             rt               = _mm_mul_pd(r10,vftabscale);
 878             vfitab           = _mm_cvttpd_epi32(rt);
 879             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 880             vfitab           = _mm_slli_epi32(vfitab,2);
 881
 882             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 883             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 884             F                = _mm_setzero_pd();
 885             GMX_MM_TRANSPOSE2_PD(Y,F);
 886             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 887             H                = _mm_setzero_pd();
 888             GMX_MM_TRANSPOSE2_PD(G,H);
 889             Heps             = _mm_mul_pd(vfeps,H);
 890             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 891             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 892             velec            = _mm_mul_pd(qq10,VV);
 893             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 894             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
 895
 896             /* Update potential sum for this i atom from the interaction with this j atom. */
 897             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 898             velecsum         = _mm_add_pd(velecsum,velec);
 899
 900             fscal            = felec;
 901
 902             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 903
 904             /* Calculate temporary vectorial force */
 905             tx               = _mm_mul_pd(fscal,dx10);
 906             ty               = _mm_mul_pd(fscal,dy10);
 907             tz               = _mm_mul_pd(fscal,dz10);
 908
 909             /* Update vectorial force */
 910             fix1             = _mm_add_pd(fix1,tx);
 911             fiy1             = _mm_add_pd(fiy1,ty);
 912             fiz1             = _mm_add_pd(fiz1,tz);
 913
 914             fjx0             = _mm_add_pd(fjx0,tx);
 915             fjy0             = _mm_add_pd(fjy0,ty);
 916             fjz0             = _mm_add_pd(fjz0,tz);
 917
 918             /**************************
 919              * CALCULATE INTERACTIONS *
 920              **************************/
 921
 922             r11              = _mm_mul_pd(rsq11,rinv11);
 923
 924             /* Calculate table index by multiplying r with table scale and truncate to integer */
 925             rt               = _mm_mul_pd(r11,vftabscale);
 926             vfitab           = _mm_cvttpd_epi32(rt);
 927             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 928             vfitab           = _mm_slli_epi32(vfitab,2);
 929
 930             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 931             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 932             F                = _mm_setzero_pd();
 933             GMX_MM_TRANSPOSE2_PD(Y,F);
 934             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 935             H                = _mm_setzero_pd();
 936             GMX_MM_TRANSPOSE2_PD(G,H);
 937             Heps             = _mm_mul_pd(vfeps,H);
 938             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 939             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 940             velec            = _mm_mul_pd(qq11,VV);
 941             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 942             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 946             velecsum         = _mm_add_pd(velecsum,velec);
 947
 948             fscal            = felec;
 949
 950             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = _mm_mul_pd(fscal,dx11);
 954             ty               = _mm_mul_pd(fscal,dy11);
 955             tz               = _mm_mul_pd(fscal,dz11);
 956
 957             /* Update vectorial force */
 958             fix1             = _mm_add_pd(fix1,tx);
 959             fiy1             = _mm_add_pd(fiy1,ty);
 960             fiz1             = _mm_add_pd(fiz1,tz);
 961
 962             fjx1             = _mm_add_pd(fjx1,tx);
 963             fjy1             = _mm_add_pd(fjy1,ty);
 964             fjz1             = _mm_add_pd(fjz1,tz);
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             r12              = _mm_mul_pd(rsq12,rinv12);
 971
 972             /* Calculate table index by multiplying r with table scale and truncate to integer */
 973             rt               = _mm_mul_pd(r12,vftabscale);
 974             vfitab           = _mm_cvttpd_epi32(rt);
 975             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 976             vfitab           = _mm_slli_epi32(vfitab,2);
 977
 978             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 979             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 980             F                = _mm_setzero_pd();
 981             GMX_MM_TRANSPOSE2_PD(Y,F);
 982             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 983             H                = _mm_setzero_pd();
 984             GMX_MM_TRANSPOSE2_PD(G,H);
 985             Heps             = _mm_mul_pd(vfeps,H);
 986             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 987             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 988             velec            = _mm_mul_pd(qq12,VV);
 989             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 990             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
 991
 992             /* Update potential sum for this i atom from the interaction with this j atom. */
 993             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 994             velecsum         = _mm_add_pd(velecsum,velec);
 995
 996             fscal            = felec;
 997
 998             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 999
1000             /* Calculate temporary vectorial force */
1001             tx               = _mm_mul_pd(fscal,dx12);
1002             ty               = _mm_mul_pd(fscal,dy12);
1003             tz               = _mm_mul_pd(fscal,dz12);
1004
1005             /* Update vectorial force */
1006             fix1             = _mm_add_pd(fix1,tx);
1007             fiy1             = _mm_add_pd(fiy1,ty);
1008             fiz1             = _mm_add_pd(fiz1,tz);
1009
1010             fjx2             = _mm_add_pd(fjx2,tx);
1011             fjy2             = _mm_add_pd(fjy2,ty);
1012             fjz2             = _mm_add_pd(fjz2,tz);
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r20              = _mm_mul_pd(rsq20,rinv20);
1019
1020             /* Calculate table index by multiplying r with table scale and truncate to integer */
1021             rt               = _mm_mul_pd(r20,vftabscale);
1022             vfitab           = _mm_cvttpd_epi32(rt);
1023             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1024             vfitab           = _mm_slli_epi32(vfitab,2);
1025
1026             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1027             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1028             F                = _mm_setzero_pd();
1029             GMX_MM_TRANSPOSE2_PD(Y,F);
1030             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1031             H                = _mm_setzero_pd();
1032             GMX_MM_TRANSPOSE2_PD(G,H);
1033             Heps             = _mm_mul_pd(vfeps,H);
1034             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1035             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1036             velec            = _mm_mul_pd(qq20,VV);
1037             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1038             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1039
1040             /* Update potential sum for this i atom from the interaction with this j atom. */
1041             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1042             velecsum         = _mm_add_pd(velecsum,velec);
1043
1044             fscal            = felec;
1045
1046             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1047
1048             /* Calculate temporary vectorial force */
1049             tx               = _mm_mul_pd(fscal,dx20);
1050             ty               = _mm_mul_pd(fscal,dy20);
1051             tz               = _mm_mul_pd(fscal,dz20);
1052
1053             /* Update vectorial force */
1054             fix2             = _mm_add_pd(fix2,tx);
1055             fiy2             = _mm_add_pd(fiy2,ty);
1056             fiz2             = _mm_add_pd(fiz2,tz);
1057
1058             fjx0             = _mm_add_pd(fjx0,tx);
1059             fjy0             = _mm_add_pd(fjy0,ty);
1060             fjz0             = _mm_add_pd(fjz0,tz);
1061
1062             /**************************
1063              * CALCULATE INTERACTIONS *
1064              **************************/
1065
1066             r21              = _mm_mul_pd(rsq21,rinv21);
1067
1068             /* Calculate table index by multiplying r with table scale and truncate to integer */
1069             rt               = _mm_mul_pd(r21,vftabscale);
1070             vfitab           = _mm_cvttpd_epi32(rt);
1071             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1072             vfitab           = _mm_slli_epi32(vfitab,2);
1073
1074             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1075             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1076             F                = _mm_setzero_pd();
1077             GMX_MM_TRANSPOSE2_PD(Y,F);
1078             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1079             H                = _mm_setzero_pd();
1080             GMX_MM_TRANSPOSE2_PD(G,H);
1081             Heps             = _mm_mul_pd(vfeps,H);
1082             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1083             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1084             velec            = _mm_mul_pd(qq21,VV);
1085             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1086             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1087
1088             /* Update potential sum for this i atom from the interaction with this j atom. */
1089             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1090             velecsum         = _mm_add_pd(velecsum,velec);
1091
1092             fscal            = felec;
1093
1094             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1095
1096             /* Calculate temporary vectorial force */
1097             tx               = _mm_mul_pd(fscal,dx21);
1098             ty               = _mm_mul_pd(fscal,dy21);
1099             tz               = _mm_mul_pd(fscal,dz21);
1100
1101             /* Update vectorial force */
1102             fix2             = _mm_add_pd(fix2,tx);
1103             fiy2             = _mm_add_pd(fiy2,ty);
1104             fiz2             = _mm_add_pd(fiz2,tz);
1105
1106             fjx1             = _mm_add_pd(fjx1,tx);
1107             fjy1             = _mm_add_pd(fjy1,ty);
1108             fjz1             = _mm_add_pd(fjz1,tz);
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             r22              = _mm_mul_pd(rsq22,rinv22);
1115
1116             /* Calculate table index by multiplying r with table scale and truncate to integer */
1117             rt               = _mm_mul_pd(r22,vftabscale);
1118             vfitab           = _mm_cvttpd_epi32(rt);
1119             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1120             vfitab           = _mm_slli_epi32(vfitab,2);
1121
1122             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1123             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1124             F                = _mm_setzero_pd();
1125             GMX_MM_TRANSPOSE2_PD(Y,F);
1126             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1127             H                = _mm_setzero_pd();
1128             GMX_MM_TRANSPOSE2_PD(G,H);
1129             Heps             = _mm_mul_pd(vfeps,H);
1130             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1131             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1132             velec            = _mm_mul_pd(qq22,VV);
1133             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1134             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1135
1136             /* Update potential sum for this i atom from the interaction with this j atom. */
1137             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1138             velecsum         = _mm_add_pd(velecsum,velec);
1139
1140             fscal            = felec;
1141
1142             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1143
1144             /* Calculate temporary vectorial force */
1145             tx               = _mm_mul_pd(fscal,dx22);
1146             ty               = _mm_mul_pd(fscal,dy22);
1147             tz               = _mm_mul_pd(fscal,dz22);
1148
1149             /* Update vectorial force */
1150             fix2             = _mm_add_pd(fix2,tx);
1151             fiy2             = _mm_add_pd(fiy2,ty);
1152             fiz2             = _mm_add_pd(fiz2,tz);
1153
1154             fjx2             = _mm_add_pd(fjx2,tx);
1155             fjy2             = _mm_add_pd(fjy2,ty);
1156             fjz2             = _mm_add_pd(fjz2,tz);
1157
1158             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1159
1160             /* Inner loop uses 387 flops */
1161         }
1162
1163         /* End of innermost loop */
1164
1165         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1166                                               f+i_coord_offset,fshift+i_shift_offset);
1167
1168         ggid                        = gid[iidx];
1169         /* Update potential energies */
1170         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1171
1172         /* Increment number of inner iterations */
1173         inneriter                  += j_index_end - j_index_start;
1174
1175         /* Outer loop uses 19 flops */
1176     }
1177
1178     /* Increment number of outer iterations */
1179     outeriter        += nri;
1180
1181     /* Update outer/inner flops */
1182
1183     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*387);
1184 }
1185 /*
1186  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_double
1187  * Electrostatics interaction: CubicSplineTable
1188  * VdW interaction:            None
1189  * Geometry:                   Water3-Water3
1190  * Calculate force/pot:        Force
1191  */
1192 void
1193 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_double
1194                     (t_nblist * gmx_restrict                nlist,
1195                      rvec * gmx_restrict                    xx,
1196                      rvec * gmx_restrict                    ff,
1197                      t_forcerec * gmx_restrict              fr,
1198                      t_mdatoms * gmx_restrict               mdatoms,
1199                      nb_kernel_data_t * gmx_restrict        kernel_data,
1200                      t_nrnb * gmx_restrict                  nrnb)
1201 {
1202     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1203      * just 0 for non-waters.
1204      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1205      * jnr indices corresponding to data put in the four positions in the SIMD register.
1206      */
1207     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1208     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1209     int              jnrA,jnrB;
1210     int              j_coord_offsetA,j_coord_offsetB;
1211     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1212     real             rcutoff_scalar;
1213     real             *shiftvec,*fshift,*x,*f;
1214     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1215     int              vdwioffset0;
1216     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1217     int              vdwioffset1;
1218     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1219     int              vdwioffset2;
1220     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1221     int              vdwjidx0A,vdwjidx0B;
1222     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1223     int              vdwjidx1A,vdwjidx1B;
1224     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1225     int              vdwjidx2A,vdwjidx2B;
1226     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1227     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1228     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1229     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1230     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1231     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1232     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1233     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1234     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1235     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1236     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1237     real             *charge;
1238     __m128i          vfitab;
1239     __m128i          ifour       = _mm_set1_epi32(4);
1240     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1241     real             *vftab;
1242     __m128d          dummy_mask,cutoff_mask;
1243     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1244     __m128d          one     = _mm_set1_pd(1.0);
1245     __m128d          two     = _mm_set1_pd(2.0);
1246     x                = xx[0];
1247     f                = ff[0];
1248
1249     nri              = nlist->nri;
1250     iinr             = nlist->iinr;
1251     jindex           = nlist->jindex;
1252     jjnr             = nlist->jjnr;
1253     shiftidx         = nlist->shift;
1254     gid              = nlist->gid;
1255     shiftvec         = fr->shift_vec[0];
1256     fshift           = fr->fshift[0];
1257     facel            = _mm_set1_pd(fr->epsfac);
1258     charge           = mdatoms->chargeA;
1259
1260     vftab            = kernel_data->table_elec->data;
1261     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
1262
1263     /* Setup water-specific parameters */
1264     inr              = nlist->iinr[0];
1265     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1266     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1267     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1268
1269     jq0              = _mm_set1_pd(charge[inr+0]);
1270     jq1              = _mm_set1_pd(charge[inr+1]);
1271     jq2              = _mm_set1_pd(charge[inr+2]);
1272     qq00             = _mm_mul_pd(iq0,jq0);
1273     qq01             = _mm_mul_pd(iq0,jq1);
1274     qq02             = _mm_mul_pd(iq0,jq2);
1275     qq10             = _mm_mul_pd(iq1,jq0);
1276     qq11             = _mm_mul_pd(iq1,jq1);
1277     qq12             = _mm_mul_pd(iq1,jq2);
1278     qq20             = _mm_mul_pd(iq2,jq0);
1279     qq21             = _mm_mul_pd(iq2,jq1);
1280     qq22             = _mm_mul_pd(iq2,jq2);
1281
1282     /* Avoid stupid compiler warnings */
1283     jnrA = jnrB = 0;
1284     j_coord_offsetA = 0;
1285     j_coord_offsetB = 0;
1286
1287     outeriter        = 0;
1288     inneriter        = 0;
1289
1290     /* Start outer loop over neighborlists */
1291     for(iidx=0; iidx<nri; iidx++)
1292     {
1293         /* Load shift vector for this list */
1294         i_shift_offset   = DIM*shiftidx[iidx];
1295
1296         /* Load limits for loop over neighbors */
1297         j_index_start    = jindex[iidx];
1298         j_index_end      = jindex[iidx+1];
1299
1300         /* Get outer coordinate index */
1301         inr              = iinr[iidx];
1302         i_coord_offset   = DIM*inr;
1303
1304         /* Load i particle coords and add shift vector */
1305         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1306                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1307
1308         fix0             = _mm_setzero_pd();
1309         fiy0             = _mm_setzero_pd();
1310         fiz0             = _mm_setzero_pd();
1311         fix1             = _mm_setzero_pd();
1312         fiy1             = _mm_setzero_pd();
1313         fiz1             = _mm_setzero_pd();
1314         fix2             = _mm_setzero_pd();
1315         fiy2             = _mm_setzero_pd();
1316         fiz2             = _mm_setzero_pd();
1317
1318         /* Start inner kernel loop */
1319         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1320         {
1321
1322             /* Get j neighbor index, and coordinate index */
1323             jnrA             = jjnr[jidx];
1324             jnrB             = jjnr[jidx+1];
1325             j_coord_offsetA  = DIM*jnrA;
1326             j_coord_offsetB  = DIM*jnrB;
1327
1328             /* load j atom coordinates */
1329             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1330                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1331
1332             /* Calculate displacement vector */
1333             dx00             = _mm_sub_pd(ix0,jx0);
1334             dy00             = _mm_sub_pd(iy0,jy0);
1335             dz00             = _mm_sub_pd(iz0,jz0);
1336             dx01             = _mm_sub_pd(ix0,jx1);
1337             dy01             = _mm_sub_pd(iy0,jy1);
1338             dz01             = _mm_sub_pd(iz0,jz1);
1339             dx02             = _mm_sub_pd(ix0,jx2);
1340             dy02             = _mm_sub_pd(iy0,jy2);
1341             dz02             = _mm_sub_pd(iz0,jz2);
1342             dx10             = _mm_sub_pd(ix1,jx0);
1343             dy10             = _mm_sub_pd(iy1,jy0);
1344             dz10             = _mm_sub_pd(iz1,jz0);
1345             dx11             = _mm_sub_pd(ix1,jx1);
1346             dy11             = _mm_sub_pd(iy1,jy1);
1347             dz11             = _mm_sub_pd(iz1,jz1);
1348             dx12             = _mm_sub_pd(ix1,jx2);
1349             dy12             = _mm_sub_pd(iy1,jy2);
1350             dz12             = _mm_sub_pd(iz1,jz2);
1351             dx20             = _mm_sub_pd(ix2,jx0);
1352             dy20             = _mm_sub_pd(iy2,jy0);
1353             dz20             = _mm_sub_pd(iz2,jz0);
1354             dx21             = _mm_sub_pd(ix2,jx1);
1355             dy21             = _mm_sub_pd(iy2,jy1);
1356             dz21             = _mm_sub_pd(iz2,jz1);
1357             dx22             = _mm_sub_pd(ix2,jx2);
1358             dy22             = _mm_sub_pd(iy2,jy2);
1359             dz22             = _mm_sub_pd(iz2,jz2);
1360
1361             /* Calculate squared distance and things based on it */
1362             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1363             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1364             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1365             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1366             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1367             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1368             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1369             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1370             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1371
1372             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1373             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1374             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1375             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1376             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1377             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1378             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1379             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1380             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1381
1382             fjx0             = _mm_setzero_pd();
1383             fjy0             = _mm_setzero_pd();
1384             fjz0             = _mm_setzero_pd();
1385             fjx1             = _mm_setzero_pd();
1386             fjy1             = _mm_setzero_pd();
1387             fjz1             = _mm_setzero_pd();
1388             fjx2             = _mm_setzero_pd();
1389             fjy2             = _mm_setzero_pd();
1390             fjz2             = _mm_setzero_pd();
1391
1392             /**************************
1393              * CALCULATE INTERACTIONS *
1394              **************************/
1395
1396             r00              = _mm_mul_pd(rsq00,rinv00);
1397
1398             /* Calculate table index by multiplying r with table scale and truncate to integer */
1399             rt               = _mm_mul_pd(r00,vftabscale);
1400             vfitab           = _mm_cvttpd_epi32(rt);
1401             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1402             vfitab           = _mm_slli_epi32(vfitab,2);
1403
1404             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1405             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1406             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1407             GMX_MM_TRANSPOSE2_PD(Y,F);
1408             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1409             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1410             GMX_MM_TRANSPOSE2_PD(G,H);
1411             Heps             = _mm_mul_pd(vfeps,H);
1412             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1413             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1414             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1415
1416             fscal            = felec;
1417
1418             /* Calculate temporary vectorial force */
1419             tx               = _mm_mul_pd(fscal,dx00);
1420             ty               = _mm_mul_pd(fscal,dy00);
1421             tz               = _mm_mul_pd(fscal,dz00);
1422
1423             /* Update vectorial force */
1424             fix0             = _mm_add_pd(fix0,tx);
1425             fiy0             = _mm_add_pd(fiy0,ty);
1426             fiz0             = _mm_add_pd(fiz0,tz);
1427
1428             fjx0             = _mm_add_pd(fjx0,tx);
1429             fjy0             = _mm_add_pd(fjy0,ty);
1430             fjz0             = _mm_add_pd(fjz0,tz);
1431
1432             /**************************
1433              * CALCULATE INTERACTIONS *
1434              **************************/
1435
1436             r01              = _mm_mul_pd(rsq01,rinv01);
1437
1438             /* Calculate table index by multiplying r with table scale and truncate to integer */
1439             rt               = _mm_mul_pd(r01,vftabscale);
1440             vfitab           = _mm_cvttpd_epi32(rt);
1441             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1442             vfitab           = _mm_slli_epi32(vfitab,2);
1443
1444             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1445             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1446             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1447             GMX_MM_TRANSPOSE2_PD(Y,F);
1448             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1449             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1450             GMX_MM_TRANSPOSE2_PD(G,H);
1451             Heps             = _mm_mul_pd(vfeps,H);
1452             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1453             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1454             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1455
1456             fscal            = felec;
1457
1458             /* Calculate temporary vectorial force */
1459             tx               = _mm_mul_pd(fscal,dx01);
1460             ty               = _mm_mul_pd(fscal,dy01);
1461             tz               = _mm_mul_pd(fscal,dz01);
1462
1463             /* Update vectorial force */
1464             fix0             = _mm_add_pd(fix0,tx);
1465             fiy0             = _mm_add_pd(fiy0,ty);
1466             fiz0             = _mm_add_pd(fiz0,tz);
1467
1468             fjx1             = _mm_add_pd(fjx1,tx);
1469             fjy1             = _mm_add_pd(fjy1,ty);
1470             fjz1             = _mm_add_pd(fjz1,tz);
1471
1472             /**************************
1473              * CALCULATE INTERACTIONS *
1474              **************************/
1475
1476             r02              = _mm_mul_pd(rsq02,rinv02);
1477
1478             /* Calculate table index by multiplying r with table scale and truncate to integer */
1479             rt               = _mm_mul_pd(r02,vftabscale);
1480             vfitab           = _mm_cvttpd_epi32(rt);
1481             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1482             vfitab           = _mm_slli_epi32(vfitab,2);
1483
1484             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1485             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1486             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1487             GMX_MM_TRANSPOSE2_PD(Y,F);
1488             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1489             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1490             GMX_MM_TRANSPOSE2_PD(G,H);
1491             Heps             = _mm_mul_pd(vfeps,H);
1492             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1493             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1494             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1495
1496             fscal            = felec;
1497
1498             /* Calculate temporary vectorial force */
1499             tx               = _mm_mul_pd(fscal,dx02);
1500             ty               = _mm_mul_pd(fscal,dy02);
1501             tz               = _mm_mul_pd(fscal,dz02);
1502
1503             /* Update vectorial force */
1504             fix0             = _mm_add_pd(fix0,tx);
1505             fiy0             = _mm_add_pd(fiy0,ty);
1506             fiz0             = _mm_add_pd(fiz0,tz);
1507
1508             fjx2             = _mm_add_pd(fjx2,tx);
1509             fjy2             = _mm_add_pd(fjy2,ty);
1510             fjz2             = _mm_add_pd(fjz2,tz);
1511
1512             /**************************
1513              * CALCULATE INTERACTIONS *
1514              **************************/
1515
1516             r10              = _mm_mul_pd(rsq10,rinv10);
1517
1518             /* Calculate table index by multiplying r with table scale and truncate to integer */
1519             rt               = _mm_mul_pd(r10,vftabscale);
1520             vfitab           = _mm_cvttpd_epi32(rt);
1521             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1522             vfitab           = _mm_slli_epi32(vfitab,2);
1523
1524             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1525             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1526             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1527             GMX_MM_TRANSPOSE2_PD(Y,F);
1528             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1529             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1530             GMX_MM_TRANSPOSE2_PD(G,H);
1531             Heps             = _mm_mul_pd(vfeps,H);
1532             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1533             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1534             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1535
1536             fscal            = felec;
1537
1538             /* Calculate temporary vectorial force */
1539             tx               = _mm_mul_pd(fscal,dx10);
1540             ty               = _mm_mul_pd(fscal,dy10);
1541             tz               = _mm_mul_pd(fscal,dz10);
1542
1543             /* Update vectorial force */
1544             fix1             = _mm_add_pd(fix1,tx);
1545             fiy1             = _mm_add_pd(fiy1,ty);
1546             fiz1             = _mm_add_pd(fiz1,tz);
1547
1548             fjx0             = _mm_add_pd(fjx0,tx);
1549             fjy0             = _mm_add_pd(fjy0,ty);
1550             fjz0             = _mm_add_pd(fjz0,tz);
1551
1552             /**************************
1553              * CALCULATE INTERACTIONS *
1554              **************************/
1555
1556             r11              = _mm_mul_pd(rsq11,rinv11);
1557
1558             /* Calculate table index by multiplying r with table scale and truncate to integer */
1559             rt               = _mm_mul_pd(r11,vftabscale);
1560             vfitab           = _mm_cvttpd_epi32(rt);
1561             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1562             vfitab           = _mm_slli_epi32(vfitab,2);
1563
1564             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1565             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1566             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1567             GMX_MM_TRANSPOSE2_PD(Y,F);
1568             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1569             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1570             GMX_MM_TRANSPOSE2_PD(G,H);
1571             Heps             = _mm_mul_pd(vfeps,H);
1572             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1573             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1574             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1575
1576             fscal            = felec;
1577
1578             /* Calculate temporary vectorial force */
1579             tx               = _mm_mul_pd(fscal,dx11);
1580             ty               = _mm_mul_pd(fscal,dy11);
1581             tz               = _mm_mul_pd(fscal,dz11);
1582
1583             /* Update vectorial force */
1584             fix1             = _mm_add_pd(fix1,tx);
1585             fiy1             = _mm_add_pd(fiy1,ty);
1586             fiz1             = _mm_add_pd(fiz1,tz);
1587
1588             fjx1             = _mm_add_pd(fjx1,tx);
1589             fjy1             = _mm_add_pd(fjy1,ty);
1590             fjz1             = _mm_add_pd(fjz1,tz);
1591
1592             /**************************
1593              * CALCULATE INTERACTIONS *
1594              **************************/
1595
1596             r12              = _mm_mul_pd(rsq12,rinv12);
1597
1598             /* Calculate table index by multiplying r with table scale and truncate to integer */
1599             rt               = _mm_mul_pd(r12,vftabscale);
1600             vfitab           = _mm_cvttpd_epi32(rt);
1601             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1602             vfitab           = _mm_slli_epi32(vfitab,2);
1603
1604             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1605             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1606             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1607             GMX_MM_TRANSPOSE2_PD(Y,F);
1608             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1609             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1610             GMX_MM_TRANSPOSE2_PD(G,H);
1611             Heps             = _mm_mul_pd(vfeps,H);
1612             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1613             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1614             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1615
1616             fscal            = felec;
1617
1618             /* Calculate temporary vectorial force */
1619             tx               = _mm_mul_pd(fscal,dx12);
1620             ty               = _mm_mul_pd(fscal,dy12);
1621             tz               = _mm_mul_pd(fscal,dz12);
1622
1623             /* Update vectorial force */
1624             fix1             = _mm_add_pd(fix1,tx);
1625             fiy1             = _mm_add_pd(fiy1,ty);
1626             fiz1             = _mm_add_pd(fiz1,tz);
1627
1628             fjx2             = _mm_add_pd(fjx2,tx);
1629             fjy2             = _mm_add_pd(fjy2,ty);
1630             fjz2             = _mm_add_pd(fjz2,tz);
1631
1632             /**************************
1633              * CALCULATE INTERACTIONS *
1634              **************************/
1635
1636             r20              = _mm_mul_pd(rsq20,rinv20);
1637
1638             /* Calculate table index by multiplying r with table scale and truncate to integer */
1639             rt               = _mm_mul_pd(r20,vftabscale);
1640             vfitab           = _mm_cvttpd_epi32(rt);
1641             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1642             vfitab           = _mm_slli_epi32(vfitab,2);
1643
1644             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1645             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1646             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1647             GMX_MM_TRANSPOSE2_PD(Y,F);
1648             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1649             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1650             GMX_MM_TRANSPOSE2_PD(G,H);
1651             Heps             = _mm_mul_pd(vfeps,H);
1652             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1653             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1654             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1655
1656             fscal            = felec;
1657
1658             /* Calculate temporary vectorial force */
1659             tx               = _mm_mul_pd(fscal,dx20);
1660             ty               = _mm_mul_pd(fscal,dy20);
1661             tz               = _mm_mul_pd(fscal,dz20);
1662
1663             /* Update vectorial force */
1664             fix2             = _mm_add_pd(fix2,tx);
1665             fiy2             = _mm_add_pd(fiy2,ty);
1666             fiz2             = _mm_add_pd(fiz2,tz);
1667
1668             fjx0             = _mm_add_pd(fjx0,tx);
1669             fjy0             = _mm_add_pd(fjy0,ty);
1670             fjz0             = _mm_add_pd(fjz0,tz);
1671
1672             /**************************
1673              * CALCULATE INTERACTIONS *
1674              **************************/
1675
1676             r21              = _mm_mul_pd(rsq21,rinv21);
1677
1678             /* Calculate table index by multiplying r with table scale and truncate to integer */
1679             rt               = _mm_mul_pd(r21,vftabscale);
1680             vfitab           = _mm_cvttpd_epi32(rt);
1681             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1682             vfitab           = _mm_slli_epi32(vfitab,2);
1683
1684             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1685             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1686             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1687             GMX_MM_TRANSPOSE2_PD(Y,F);
1688             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1689             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1690             GMX_MM_TRANSPOSE2_PD(G,H);
1691             Heps             = _mm_mul_pd(vfeps,H);
1692             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1693             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1694             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1695
1696             fscal            = felec;
1697
1698             /* Calculate temporary vectorial force */
1699             tx               = _mm_mul_pd(fscal,dx21);
1700             ty               = _mm_mul_pd(fscal,dy21);
1701             tz               = _mm_mul_pd(fscal,dz21);
1702
1703             /* Update vectorial force */
1704             fix2             = _mm_add_pd(fix2,tx);
1705             fiy2             = _mm_add_pd(fiy2,ty);
1706             fiz2             = _mm_add_pd(fiz2,tz);
1707
1708             fjx1             = _mm_add_pd(fjx1,tx);
1709             fjy1             = _mm_add_pd(fjy1,ty);
1710             fjz1             = _mm_add_pd(fjz1,tz);
1711
1712             /**************************
1713              * CALCULATE INTERACTIONS *
1714              **************************/
1715
1716             r22              = _mm_mul_pd(rsq22,rinv22);
1717
1718             /* Calculate table index by multiplying r with table scale and truncate to integer */
1719             rt               = _mm_mul_pd(r22,vftabscale);
1720             vfitab           = _mm_cvttpd_epi32(rt);
1721             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1722             vfitab           = _mm_slli_epi32(vfitab,2);
1723
1724             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1725             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1726             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1727             GMX_MM_TRANSPOSE2_PD(Y,F);
1728             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1729             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1730             GMX_MM_TRANSPOSE2_PD(G,H);
1731             Heps             = _mm_mul_pd(vfeps,H);
1732             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1733             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1734             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1735
1736             fscal            = felec;
1737
1738             /* Calculate temporary vectorial force */
1739             tx               = _mm_mul_pd(fscal,dx22);
1740             ty               = _mm_mul_pd(fscal,dy22);
1741             tz               = _mm_mul_pd(fscal,dz22);
1742
1743             /* Update vectorial force */
1744             fix2             = _mm_add_pd(fix2,tx);
1745             fiy2             = _mm_add_pd(fiy2,ty);
1746             fiz2             = _mm_add_pd(fiz2,tz);
1747
1748             fjx2             = _mm_add_pd(fjx2,tx);
1749             fjy2             = _mm_add_pd(fjy2,ty);
1750             fjz2             = _mm_add_pd(fjz2,tz);
1751
1752             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1753
1754             /* Inner loop uses 351 flops */
1755         }
1756
1757         if(jidx<j_index_end)
1758         {
1759
1760             jnrA             = jjnr[jidx];
1761             j_coord_offsetA  = DIM*jnrA;
1762
1763             /* load j atom coordinates */
1764             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1765                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1766
1767             /* Calculate displacement vector */
1768             dx00             = _mm_sub_pd(ix0,jx0);
1769             dy00             = _mm_sub_pd(iy0,jy0);
1770             dz00             = _mm_sub_pd(iz0,jz0);
1771             dx01             = _mm_sub_pd(ix0,jx1);
1772             dy01             = _mm_sub_pd(iy0,jy1);
1773             dz01             = _mm_sub_pd(iz0,jz1);
1774             dx02             = _mm_sub_pd(ix0,jx2);
1775             dy02             = _mm_sub_pd(iy0,jy2);
1776             dz02             = _mm_sub_pd(iz0,jz2);
1777             dx10             = _mm_sub_pd(ix1,jx0);
1778             dy10             = _mm_sub_pd(iy1,jy0);
1779             dz10             = _mm_sub_pd(iz1,jz0);
1780             dx11             = _mm_sub_pd(ix1,jx1);
1781             dy11             = _mm_sub_pd(iy1,jy1);
1782             dz11             = _mm_sub_pd(iz1,jz1);
1783             dx12             = _mm_sub_pd(ix1,jx2);
1784             dy12             = _mm_sub_pd(iy1,jy2);
1785             dz12             = _mm_sub_pd(iz1,jz2);
1786             dx20             = _mm_sub_pd(ix2,jx0);
1787             dy20             = _mm_sub_pd(iy2,jy0);
1788             dz20             = _mm_sub_pd(iz2,jz0);
1789             dx21             = _mm_sub_pd(ix2,jx1);
1790             dy21             = _mm_sub_pd(iy2,jy1);
1791             dz21             = _mm_sub_pd(iz2,jz1);
1792             dx22             = _mm_sub_pd(ix2,jx2);
1793             dy22             = _mm_sub_pd(iy2,jy2);
1794             dz22             = _mm_sub_pd(iz2,jz2);
1795
1796             /* Calculate squared distance and things based on it */
1797             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1798             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1799             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1800             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1801             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1802             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1803             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1804             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1805             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1806
1807             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1808             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1809             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1810             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1811             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1812             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1813             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1814             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1815             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1816
1817             fjx0             = _mm_setzero_pd();
1818             fjy0             = _mm_setzero_pd();
1819             fjz0             = _mm_setzero_pd();
1820             fjx1             = _mm_setzero_pd();
1821             fjy1             = _mm_setzero_pd();
1822             fjz1             = _mm_setzero_pd();
1823             fjx2             = _mm_setzero_pd();
1824             fjy2             = _mm_setzero_pd();
1825             fjz2             = _mm_setzero_pd();
1826
1827             /**************************
1828              * CALCULATE INTERACTIONS *
1829              **************************/
1830
1831             r00              = _mm_mul_pd(rsq00,rinv00);
1832
1833             /* Calculate table index by multiplying r with table scale and truncate to integer */
1834             rt               = _mm_mul_pd(r00,vftabscale);
1835             vfitab           = _mm_cvttpd_epi32(rt);
1836             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1837             vfitab           = _mm_slli_epi32(vfitab,2);
1838
1839             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1840             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1841             F                = _mm_setzero_pd();
1842             GMX_MM_TRANSPOSE2_PD(Y,F);
1843             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1844             H                = _mm_setzero_pd();
1845             GMX_MM_TRANSPOSE2_PD(G,H);
1846             Heps             = _mm_mul_pd(vfeps,H);
1847             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1848             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1849             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1850
1851             fscal            = felec;
1852
1853             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1854
1855             /* Calculate temporary vectorial force */
1856             tx               = _mm_mul_pd(fscal,dx00);
1857             ty               = _mm_mul_pd(fscal,dy00);
1858             tz               = _mm_mul_pd(fscal,dz00);
1859
1860             /* Update vectorial force */
1861             fix0             = _mm_add_pd(fix0,tx);
1862             fiy0             = _mm_add_pd(fiy0,ty);
1863             fiz0             = _mm_add_pd(fiz0,tz);
1864
1865             fjx0             = _mm_add_pd(fjx0,tx);
1866             fjy0             = _mm_add_pd(fjy0,ty);
1867             fjz0             = _mm_add_pd(fjz0,tz);
1868
1869             /**************************
1870              * CALCULATE INTERACTIONS *
1871              **************************/
1872
1873             r01              = _mm_mul_pd(rsq01,rinv01);
1874
1875             /* Calculate table index by multiplying r with table scale and truncate to integer */
1876             rt               = _mm_mul_pd(r01,vftabscale);
1877             vfitab           = _mm_cvttpd_epi32(rt);
1878             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1879             vfitab           = _mm_slli_epi32(vfitab,2);
1880
1881             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1882             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1883             F                = _mm_setzero_pd();
1884             GMX_MM_TRANSPOSE2_PD(Y,F);
1885             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1886             H                = _mm_setzero_pd();
1887             GMX_MM_TRANSPOSE2_PD(G,H);
1888             Heps             = _mm_mul_pd(vfeps,H);
1889             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1890             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1891             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1892
1893             fscal            = felec;
1894
1895             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1896
1897             /* Calculate temporary vectorial force */
1898             tx               = _mm_mul_pd(fscal,dx01);
1899             ty               = _mm_mul_pd(fscal,dy01);
1900             tz               = _mm_mul_pd(fscal,dz01);
1901
1902             /* Update vectorial force */
1903             fix0             = _mm_add_pd(fix0,tx);
1904             fiy0             = _mm_add_pd(fiy0,ty);
1905             fiz0             = _mm_add_pd(fiz0,tz);
1906
1907             fjx1             = _mm_add_pd(fjx1,tx);
1908             fjy1             = _mm_add_pd(fjy1,ty);
1909             fjz1             = _mm_add_pd(fjz1,tz);
1910
1911             /**************************
1912              * CALCULATE INTERACTIONS *
1913              **************************/
1914
1915             r02              = _mm_mul_pd(rsq02,rinv02);
1916
1917             /* Calculate table index by multiplying r with table scale and truncate to integer */
1918             rt               = _mm_mul_pd(r02,vftabscale);
1919             vfitab           = _mm_cvttpd_epi32(rt);
1920             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1921             vfitab           = _mm_slli_epi32(vfitab,2);
1922
1923             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1924             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1925             F                = _mm_setzero_pd();
1926             GMX_MM_TRANSPOSE2_PD(Y,F);
1927             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1928             H                = _mm_setzero_pd();
1929             GMX_MM_TRANSPOSE2_PD(G,H);
1930             Heps             = _mm_mul_pd(vfeps,H);
1931             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1932             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1933             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1934
1935             fscal            = felec;
1936
1937             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1938
1939             /* Calculate temporary vectorial force */
1940             tx               = _mm_mul_pd(fscal,dx02);
1941             ty               = _mm_mul_pd(fscal,dy02);
1942             tz               = _mm_mul_pd(fscal,dz02);
1943
1944             /* Update vectorial force */
1945             fix0             = _mm_add_pd(fix0,tx);
1946             fiy0             = _mm_add_pd(fiy0,ty);
1947             fiz0             = _mm_add_pd(fiz0,tz);
1948
1949             fjx2             = _mm_add_pd(fjx2,tx);
1950             fjy2             = _mm_add_pd(fjy2,ty);
1951             fjz2             = _mm_add_pd(fjz2,tz);
1952
1953             /**************************
1954              * CALCULATE INTERACTIONS *
1955              **************************/
1956
1957             r10              = _mm_mul_pd(rsq10,rinv10);
1958
1959             /* Calculate table index by multiplying r with table scale and truncate to integer */
1960             rt               = _mm_mul_pd(r10,vftabscale);
1961             vfitab           = _mm_cvttpd_epi32(rt);
1962             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1963             vfitab           = _mm_slli_epi32(vfitab,2);
1964
1965             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1966             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1967             F                = _mm_setzero_pd();
1968             GMX_MM_TRANSPOSE2_PD(Y,F);
1969             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1970             H                = _mm_setzero_pd();
1971             GMX_MM_TRANSPOSE2_PD(G,H);
1972             Heps             = _mm_mul_pd(vfeps,H);
1973             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1974             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1975             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1976
1977             fscal            = felec;
1978
1979             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1980
1981             /* Calculate temporary vectorial force */
1982             tx               = _mm_mul_pd(fscal,dx10);
1983             ty               = _mm_mul_pd(fscal,dy10);
1984             tz               = _mm_mul_pd(fscal,dz10);
1985
1986             /* Update vectorial force */
1987             fix1             = _mm_add_pd(fix1,tx);
1988             fiy1             = _mm_add_pd(fiy1,ty);
1989             fiz1             = _mm_add_pd(fiz1,tz);
1990
1991             fjx0             = _mm_add_pd(fjx0,tx);
1992             fjy0             = _mm_add_pd(fjy0,ty);
1993             fjz0             = _mm_add_pd(fjz0,tz);
1994
1995             /**************************
1996              * CALCULATE INTERACTIONS *
1997              **************************/
1998
1999             r11              = _mm_mul_pd(rsq11,rinv11);
2000
2001             /* Calculate table index by multiplying r with table scale and truncate to integer */
2002             rt               = _mm_mul_pd(r11,vftabscale);
2003             vfitab           = _mm_cvttpd_epi32(rt);
2004             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2005             vfitab           = _mm_slli_epi32(vfitab,2);
2006
2007             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2008             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2009             F                = _mm_setzero_pd();
2010             GMX_MM_TRANSPOSE2_PD(Y,F);
2011             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2012             H                = _mm_setzero_pd();
2013             GMX_MM_TRANSPOSE2_PD(G,H);
2014             Heps             = _mm_mul_pd(vfeps,H);
2015             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2016             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2017             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2018
2019             fscal            = felec;
2020
2021             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2022
2023             /* Calculate temporary vectorial force */
2024             tx               = _mm_mul_pd(fscal,dx11);
2025             ty               = _mm_mul_pd(fscal,dy11);
2026             tz               = _mm_mul_pd(fscal,dz11);
2027
2028             /* Update vectorial force */
2029             fix1             = _mm_add_pd(fix1,tx);
2030             fiy1             = _mm_add_pd(fiy1,ty);
2031             fiz1             = _mm_add_pd(fiz1,tz);
2032
2033             fjx1             = _mm_add_pd(fjx1,tx);
2034             fjy1             = _mm_add_pd(fjy1,ty);
2035             fjz1             = _mm_add_pd(fjz1,tz);
2036
2037             /**************************
2038              * CALCULATE INTERACTIONS *
2039              **************************/
2040
2041             r12              = _mm_mul_pd(rsq12,rinv12);
2042
2043             /* Calculate table index by multiplying r with table scale and truncate to integer */
2044             rt               = _mm_mul_pd(r12,vftabscale);
2045             vfitab           = _mm_cvttpd_epi32(rt);
2046             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2047             vfitab           = _mm_slli_epi32(vfitab,2);
2048
2049             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2050             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2051             F                = _mm_setzero_pd();
2052             GMX_MM_TRANSPOSE2_PD(Y,F);
2053             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2054             H                = _mm_setzero_pd();
2055             GMX_MM_TRANSPOSE2_PD(G,H);
2056             Heps             = _mm_mul_pd(vfeps,H);
2057             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2058             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2059             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2060
2061             fscal            = felec;
2062
2063             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2064
2065             /* Calculate temporary vectorial force */
2066             tx               = _mm_mul_pd(fscal,dx12);
2067             ty               = _mm_mul_pd(fscal,dy12);
2068             tz               = _mm_mul_pd(fscal,dz12);
2069
2070             /* Update vectorial force */
2071             fix1             = _mm_add_pd(fix1,tx);
2072             fiy1             = _mm_add_pd(fiy1,ty);
2073             fiz1             = _mm_add_pd(fiz1,tz);
2074
2075             fjx2             = _mm_add_pd(fjx2,tx);
2076             fjy2             = _mm_add_pd(fjy2,ty);
2077             fjz2             = _mm_add_pd(fjz2,tz);
2078
2079             /**************************
2080              * CALCULATE INTERACTIONS *
2081              **************************/
2082
2083             r20              = _mm_mul_pd(rsq20,rinv20);
2084
2085             /* Calculate table index by multiplying r with table scale and truncate to integer */
2086             rt               = _mm_mul_pd(r20,vftabscale);
2087             vfitab           = _mm_cvttpd_epi32(rt);
2088             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2089             vfitab           = _mm_slli_epi32(vfitab,2);
2090
2091             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2092             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2093             F                = _mm_setzero_pd();
2094             GMX_MM_TRANSPOSE2_PD(Y,F);
2095             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2096             H                = _mm_setzero_pd();
2097             GMX_MM_TRANSPOSE2_PD(G,H);
2098             Heps             = _mm_mul_pd(vfeps,H);
2099             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2100             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2101             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2102
2103             fscal            = felec;
2104
2105             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2106
2107             /* Calculate temporary vectorial force */
2108             tx               = _mm_mul_pd(fscal,dx20);
2109             ty               = _mm_mul_pd(fscal,dy20);
2110             tz               = _mm_mul_pd(fscal,dz20);
2111
2112             /* Update vectorial force */
2113             fix2             = _mm_add_pd(fix2,tx);
2114             fiy2             = _mm_add_pd(fiy2,ty);
2115             fiz2             = _mm_add_pd(fiz2,tz);
2116
2117             fjx0             = _mm_add_pd(fjx0,tx);
2118             fjy0             = _mm_add_pd(fjy0,ty);
2119             fjz0             = _mm_add_pd(fjz0,tz);
2120
2121             /**************************
2122              * CALCULATE INTERACTIONS *
2123              **************************/
2124
2125             r21              = _mm_mul_pd(rsq21,rinv21);
2126
2127             /* Calculate table index by multiplying r with table scale and truncate to integer */
2128             rt               = _mm_mul_pd(r21,vftabscale);
2129             vfitab           = _mm_cvttpd_epi32(rt);
2130             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2131             vfitab           = _mm_slli_epi32(vfitab,2);
2132
2133             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2134             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2135             F                = _mm_setzero_pd();
2136             GMX_MM_TRANSPOSE2_PD(Y,F);
2137             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2138             H                = _mm_setzero_pd();
2139             GMX_MM_TRANSPOSE2_PD(G,H);
2140             Heps             = _mm_mul_pd(vfeps,H);
2141             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2142             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2143             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2144
2145             fscal            = felec;
2146
2147             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2148
2149             /* Calculate temporary vectorial force */
2150             tx               = _mm_mul_pd(fscal,dx21);
2151             ty               = _mm_mul_pd(fscal,dy21);
2152             tz               = _mm_mul_pd(fscal,dz21);
2153
2154             /* Update vectorial force */
2155             fix2             = _mm_add_pd(fix2,tx);
2156             fiy2             = _mm_add_pd(fiy2,ty);
2157             fiz2             = _mm_add_pd(fiz2,tz);
2158
2159             fjx1             = _mm_add_pd(fjx1,tx);
2160             fjy1             = _mm_add_pd(fjy1,ty);
2161             fjz1             = _mm_add_pd(fjz1,tz);
2162
2163             /**************************
2164              * CALCULATE INTERACTIONS *
2165              **************************/
2166
2167             r22              = _mm_mul_pd(rsq22,rinv22);
2168
2169             /* Calculate table index by multiplying r with table scale and truncate to integer */
2170             rt               = _mm_mul_pd(r22,vftabscale);
2171             vfitab           = _mm_cvttpd_epi32(rt);
2172             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2173             vfitab           = _mm_slli_epi32(vfitab,2);
2174
2175             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2176             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2177             F                = _mm_setzero_pd();
2178             GMX_MM_TRANSPOSE2_PD(Y,F);
2179             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2180             H                = _mm_setzero_pd();
2181             GMX_MM_TRANSPOSE2_PD(G,H);
2182             Heps             = _mm_mul_pd(vfeps,H);
2183             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2184             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2185             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2186
2187             fscal            = felec;
2188
2189             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2190
2191             /* Calculate temporary vectorial force */
2192             tx               = _mm_mul_pd(fscal,dx22);
2193             ty               = _mm_mul_pd(fscal,dy22);
2194             tz               = _mm_mul_pd(fscal,dz22);
2195
2196             /* Update vectorial force */
2197             fix2             = _mm_add_pd(fix2,tx);
2198             fiy2             = _mm_add_pd(fiy2,ty);
2199             fiz2             = _mm_add_pd(fiz2,tz);
2200
2201             fjx2             = _mm_add_pd(fjx2,tx);
2202             fjy2             = _mm_add_pd(fjy2,ty);
2203             fjz2             = _mm_add_pd(fjz2,tz);
2204
2205             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2206
2207             /* Inner loop uses 351 flops */
2208         }
2209
2210         /* End of innermost loop */
2211
2212         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2213                                               f+i_coord_offset,fshift+i_shift_offset);
2214
2215         /* Increment number of inner iterations */
2216         inneriter                  += j_index_end - j_index_start;
2217
2218         /* Outer loop uses 18 flops */
2219     }
2220
2221     /* Increment number of outer iterations */
2222     outeriter        += nri;
2223
2224     /* Update outer/inner flops */
2225
2226     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*351);
2227 }