src/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     int              vdwjidx1A,vdwjidx1B;
  77     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2A,vdwjidx2B;
  79     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3A,vdwjidx3B;
  81     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  84     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  85     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  86     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  87     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  88     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  89     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  90     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  91     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  92     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  99     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 100     __m128i          ewitab;
 101     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 102     real             *ewtab;
 103     __m128d          dummy_mask,cutoff_mask;
 104     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 105     __m128d          one     = _mm_set1_pd(1.0);
 106     __m128d          two     = _mm_set1_pd(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_pd(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 125     ewtab            = fr->ic->tabq_coul_FDV0;
 126     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 127     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 132     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 133     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = _mm_set1_pd(charge[inr+1]);
 137     jq2              = _mm_set1_pd(charge[inr+2]);
 138     jq3              = _mm_set1_pd(charge[inr+3]);
 139     vdwjidx0A        = 2*vdwtype[inr+0];
 140     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 141     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 142     qq11             = _mm_mul_pd(iq1,jq1);
 143     qq12             = _mm_mul_pd(iq1,jq2);
 144     qq13             = _mm_mul_pd(iq1,jq3);
 145     qq21             = _mm_mul_pd(iq2,jq1);
 146     qq22             = _mm_mul_pd(iq2,jq2);
 147     qq23             = _mm_mul_pd(iq2,jq3);
 148     qq31             = _mm_mul_pd(iq3,jq1);
 149     qq32             = _mm_mul_pd(iq3,jq2);
 150     qq33             = _mm_mul_pd(iq3,jq3);
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     /* Start outer loop over neighborlists */
 161     for(iidx=0; iidx<nri; iidx++)
 162     {
 163         /* Load shift vector for this list */
 164         i_shift_offset   = DIM*shiftidx[iidx];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 176                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 177
 178         fix0             = _mm_setzero_pd();
 179         fiy0             = _mm_setzero_pd();
 180         fiz0             = _mm_setzero_pd();
 181         fix1             = _mm_setzero_pd();
 182         fiy1             = _mm_setzero_pd();
 183         fiz1             = _mm_setzero_pd();
 184         fix2             = _mm_setzero_pd();
 185         fiy2             = _mm_setzero_pd();
 186         fiz2             = _mm_setzero_pd();
 187         fix3             = _mm_setzero_pd();
 188         fiy3             = _mm_setzero_pd();
 189         fiz3             = _mm_setzero_pd();
 190
 191         /* Reset potential sums */
 192         velecsum         = _mm_setzero_pd();
 193         vvdwsum          = _mm_setzero_pd();
 194
 195         /* Start inner kernel loop */
 196         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 197         {
 198
 199             /* Get j neighbor index, and coordinate index */
 200             jnrA             = jjnr[jidx];
 201             jnrB             = jjnr[jidx+1];
 202             j_coord_offsetA  = DIM*jnrA;
 203             j_coord_offsetB  = DIM*jnrB;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 208                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _mm_sub_pd(ix0,jx0);
 212             dy00             = _mm_sub_pd(iy0,jy0);
 213             dz00             = _mm_sub_pd(iz0,jz0);
 214             dx11             = _mm_sub_pd(ix1,jx1);
 215             dy11             = _mm_sub_pd(iy1,jy1);
 216             dz11             = _mm_sub_pd(iz1,jz1);
 217             dx12             = _mm_sub_pd(ix1,jx2);
 218             dy12             = _mm_sub_pd(iy1,jy2);
 219             dz12             = _mm_sub_pd(iz1,jz2);
 220             dx13             = _mm_sub_pd(ix1,jx3);
 221             dy13             = _mm_sub_pd(iy1,jy3);
 222             dz13             = _mm_sub_pd(iz1,jz3);
 223             dx21             = _mm_sub_pd(ix2,jx1);
 224             dy21             = _mm_sub_pd(iy2,jy1);
 225             dz21             = _mm_sub_pd(iz2,jz1);
 226             dx22             = _mm_sub_pd(ix2,jx2);
 227             dy22             = _mm_sub_pd(iy2,jy2);
 228             dz22             = _mm_sub_pd(iz2,jz2);
 229             dx23             = _mm_sub_pd(ix2,jx3);
 230             dy23             = _mm_sub_pd(iy2,jy3);
 231             dz23             = _mm_sub_pd(iz2,jz3);
 232             dx31             = _mm_sub_pd(ix3,jx1);
 233             dy31             = _mm_sub_pd(iy3,jy1);
 234             dz31             = _mm_sub_pd(iz3,jz1);
 235             dx32             = _mm_sub_pd(ix3,jx2);
 236             dy32             = _mm_sub_pd(iy3,jy2);
 237             dz32             = _mm_sub_pd(iz3,jz2);
 238             dx33             = _mm_sub_pd(ix3,jx3);
 239             dy33             = _mm_sub_pd(iy3,jy3);
 240             dz33             = _mm_sub_pd(iz3,jz3);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 245             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 246             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 247             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 248             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 249             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 250             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 251             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 252             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 253
 254             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 255             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 256             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 257             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 258             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 259             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 260             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 261             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 262             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 263
 264             rinvsq00         = gmx_mm_inv_pd(rsq00);
 265             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 266             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 267             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 268             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 269             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 270             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 271             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 272             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 273             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 274
 275             fjx0             = _mm_setzero_pd();
 276             fjy0             = _mm_setzero_pd();
 277             fjz0             = _mm_setzero_pd();
 278             fjx1             = _mm_setzero_pd();
 279             fjy1             = _mm_setzero_pd();
 280             fjz1             = _mm_setzero_pd();
 281             fjx2             = _mm_setzero_pd();
 282             fjy2             = _mm_setzero_pd();
 283             fjz2             = _mm_setzero_pd();
 284             fjx3             = _mm_setzero_pd();
 285             fjy3             = _mm_setzero_pd();
 286             fjz3             = _mm_setzero_pd();
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             /* LENNARD-JONES DISPERSION/REPULSION */
 293
 294             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 295             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 296             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 297             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 298             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 299
 300             /* Update potential sum for this i atom from the interaction with this j atom. */
 301             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 302
 303             fscal            = fvdw;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = _mm_mul_pd(fscal,dx00);
 307             ty               = _mm_mul_pd(fscal,dy00);
 308             tz               = _mm_mul_pd(fscal,dz00);
 309
 310             /* Update vectorial force */
 311             fix0             = _mm_add_pd(fix0,tx);
 312             fiy0             = _mm_add_pd(fiy0,ty);
 313             fiz0             = _mm_add_pd(fiz0,tz);
 314
 315             fjx0             = _mm_add_pd(fjx0,tx);
 316             fjy0             = _mm_add_pd(fjy0,ty);
 317             fjz0             = _mm_add_pd(fjz0,tz);
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             r11              = _mm_mul_pd(rsq11,rinv11);
 324
 325             /* EWALD ELECTROSTATICS */
 326
 327             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 328             ewrt             = _mm_mul_pd(r11,ewtabscale);
 329             ewitab           = _mm_cvttpd_epi32(ewrt);
 330             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 331             ewitab           = _mm_slli_epi32(ewitab,2);
 332             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 333             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 334             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 335             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 336             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 337             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 338             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 339             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 340             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 341             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             velecsum         = _mm_add_pd(velecsum,velec);
 345
 346             fscal            = felec;
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm_mul_pd(fscal,dx11);
 350             ty               = _mm_mul_pd(fscal,dy11);
 351             tz               = _mm_mul_pd(fscal,dz11);
 352
 353             /* Update vectorial force */
 354             fix1             = _mm_add_pd(fix1,tx);
 355             fiy1             = _mm_add_pd(fiy1,ty);
 356             fiz1             = _mm_add_pd(fiz1,tz);
 357
 358             fjx1             = _mm_add_pd(fjx1,tx);
 359             fjy1             = _mm_add_pd(fjy1,ty);
 360             fjz1             = _mm_add_pd(fjz1,tz);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             r12              = _mm_mul_pd(rsq12,rinv12);
 367
 368             /* EWALD ELECTROSTATICS */
 369
 370             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 371             ewrt             = _mm_mul_pd(r12,ewtabscale);
 372             ewitab           = _mm_cvttpd_epi32(ewrt);
 373             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 374             ewitab           = _mm_slli_epi32(ewitab,2);
 375             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 376             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 377             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 378             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 379             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 380             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 381             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 382             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 383             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 384             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velecsum         = _mm_add_pd(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm_mul_pd(fscal,dx12);
 393             ty               = _mm_mul_pd(fscal,dy12);
 394             tz               = _mm_mul_pd(fscal,dz12);
 395
 396             /* Update vectorial force */
 397             fix1             = _mm_add_pd(fix1,tx);
 398             fiy1             = _mm_add_pd(fiy1,ty);
 399             fiz1             = _mm_add_pd(fiz1,tz);
 400
 401             fjx2             = _mm_add_pd(fjx2,tx);
 402             fjy2             = _mm_add_pd(fjy2,ty);
 403             fjz2             = _mm_add_pd(fjz2,tz);
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             r13              = _mm_mul_pd(rsq13,rinv13);
 410
 411             /* EWALD ELECTROSTATICS */
 412
 413             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 414             ewrt             = _mm_mul_pd(r13,ewtabscale);
 415             ewitab           = _mm_cvttpd_epi32(ewrt);
 416             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 417             ewitab           = _mm_slli_epi32(ewitab,2);
 418             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 419             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 420             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 421             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 422             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 423             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 424             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 425             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 426             velec            = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
 427             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velecsum         = _mm_add_pd(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = _mm_mul_pd(fscal,dx13);
 436             ty               = _mm_mul_pd(fscal,dy13);
 437             tz               = _mm_mul_pd(fscal,dz13);
 438
 439             /* Update vectorial force */
 440             fix1             = _mm_add_pd(fix1,tx);
 441             fiy1             = _mm_add_pd(fiy1,ty);
 442             fiz1             = _mm_add_pd(fiz1,tz);
 443
 444             fjx3             = _mm_add_pd(fjx3,tx);
 445             fjy3             = _mm_add_pd(fjy3,ty);
 446             fjz3             = _mm_add_pd(fjz3,tz);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             r21              = _mm_mul_pd(rsq21,rinv21);
 453
 454             /* EWALD ELECTROSTATICS */
 455
 456             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 457             ewrt             = _mm_mul_pd(r21,ewtabscale);
 458             ewitab           = _mm_cvttpd_epi32(ewrt);
 459             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 460             ewitab           = _mm_slli_epi32(ewitab,2);
 461             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 462             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 463             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 464             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 465             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 466             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 467             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 468             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 469             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 470             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velecsum         = _mm_add_pd(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = _mm_mul_pd(fscal,dx21);
 479             ty               = _mm_mul_pd(fscal,dy21);
 480             tz               = _mm_mul_pd(fscal,dz21);
 481
 482             /* Update vectorial force */
 483             fix2             = _mm_add_pd(fix2,tx);
 484             fiy2             = _mm_add_pd(fiy2,ty);
 485             fiz2             = _mm_add_pd(fiz2,tz);
 486
 487             fjx1             = _mm_add_pd(fjx1,tx);
 488             fjy1             = _mm_add_pd(fjy1,ty);
 489             fjz1             = _mm_add_pd(fjz1,tz);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r22              = _mm_mul_pd(rsq22,rinv22);
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 500             ewrt             = _mm_mul_pd(r22,ewtabscale);
 501             ewitab           = _mm_cvttpd_epi32(ewrt);
 502             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 503             ewitab           = _mm_slli_epi32(ewitab,2);
 504             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 505             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 506             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 507             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 508             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 509             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 510             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 511             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 512             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 513             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 514
 515             /* Update potential sum for this i atom from the interaction with this j atom. */
 516             velecsum         = _mm_add_pd(velecsum,velec);
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm_mul_pd(fscal,dx22);
 522             ty               = _mm_mul_pd(fscal,dy22);
 523             tz               = _mm_mul_pd(fscal,dz22);
 524
 525             /* Update vectorial force */
 526             fix2             = _mm_add_pd(fix2,tx);
 527             fiy2             = _mm_add_pd(fiy2,ty);
 528             fiz2             = _mm_add_pd(fiz2,tz);
 529
 530             fjx2             = _mm_add_pd(fjx2,tx);
 531             fjy2             = _mm_add_pd(fjy2,ty);
 532             fjz2             = _mm_add_pd(fjz2,tz);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r23              = _mm_mul_pd(rsq23,rinv23);
 539
 540             /* EWALD ELECTROSTATICS */
 541
 542             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 543             ewrt             = _mm_mul_pd(r23,ewtabscale);
 544             ewitab           = _mm_cvttpd_epi32(ewrt);
 545             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 546             ewitab           = _mm_slli_epi32(ewitab,2);
 547             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 548             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 549             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 550             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 551             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 552             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 553             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 554             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 555             velec            = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
 556             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
 557
 558             /* Update potential sum for this i atom from the interaction with this j atom. */
 559             velecsum         = _mm_add_pd(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             /* Calculate temporary vectorial force */
 564             tx               = _mm_mul_pd(fscal,dx23);
 565             ty               = _mm_mul_pd(fscal,dy23);
 566             tz               = _mm_mul_pd(fscal,dz23);
 567
 568             /* Update vectorial force */
 569             fix2             = _mm_add_pd(fix2,tx);
 570             fiy2             = _mm_add_pd(fiy2,ty);
 571             fiz2             = _mm_add_pd(fiz2,tz);
 572
 573             fjx3             = _mm_add_pd(fjx3,tx);
 574             fjy3             = _mm_add_pd(fjy3,ty);
 575             fjz3             = _mm_add_pd(fjz3,tz);
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             r31              = _mm_mul_pd(rsq31,rinv31);
 582
 583             /* EWALD ELECTROSTATICS */
 584
 585             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 586             ewrt             = _mm_mul_pd(r31,ewtabscale);
 587             ewitab           = _mm_cvttpd_epi32(ewrt);
 588             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 589             ewitab           = _mm_slli_epi32(ewitab,2);
 590             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 591             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 592             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 593             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 594             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 595             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 596             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 597             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 598             velec            = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
 599             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
 600
 601             /* Update potential sum for this i atom from the interaction with this j atom. */
 602             velecsum         = _mm_add_pd(velecsum,velec);
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = _mm_mul_pd(fscal,dx31);
 608             ty               = _mm_mul_pd(fscal,dy31);
 609             tz               = _mm_mul_pd(fscal,dz31);
 610
 611             /* Update vectorial force */
 612             fix3             = _mm_add_pd(fix3,tx);
 613             fiy3             = _mm_add_pd(fiy3,ty);
 614             fiz3             = _mm_add_pd(fiz3,tz);
 615
 616             fjx1             = _mm_add_pd(fjx1,tx);
 617             fjy1             = _mm_add_pd(fjy1,ty);
 618             fjz1             = _mm_add_pd(fjz1,tz);
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r32              = _mm_mul_pd(rsq32,rinv32);
 625
 626             /* EWALD ELECTROSTATICS */
 627
 628             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 629             ewrt             = _mm_mul_pd(r32,ewtabscale);
 630             ewitab           = _mm_cvttpd_epi32(ewrt);
 631             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 632             ewitab           = _mm_slli_epi32(ewitab,2);
 633             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 634             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 635             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 636             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 637             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 638             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 639             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 640             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 641             velec            = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
 642             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
 643
 644             /* Update potential sum for this i atom from the interaction with this j atom. */
 645             velecsum         = _mm_add_pd(velecsum,velec);
 646
 647             fscal            = felec;
 648
 649             /* Calculate temporary vectorial force */
 650             tx               = _mm_mul_pd(fscal,dx32);
 651             ty               = _mm_mul_pd(fscal,dy32);
 652             tz               = _mm_mul_pd(fscal,dz32);
 653
 654             /* Update vectorial force */
 655             fix3             = _mm_add_pd(fix3,tx);
 656             fiy3             = _mm_add_pd(fiy3,ty);
 657             fiz3             = _mm_add_pd(fiz3,tz);
 658
 659             fjx2             = _mm_add_pd(fjx2,tx);
 660             fjy2             = _mm_add_pd(fjy2,ty);
 661             fjz2             = _mm_add_pd(fjz2,tz);
 662
 663             /**************************
 664              * CALCULATE INTERACTIONS *
 665              **************************/
 666
 667             r33              = _mm_mul_pd(rsq33,rinv33);
 668
 669             /* EWALD ELECTROSTATICS */
 670
 671             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 672             ewrt             = _mm_mul_pd(r33,ewtabscale);
 673             ewitab           = _mm_cvttpd_epi32(ewrt);
 674             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 675             ewitab           = _mm_slli_epi32(ewitab,2);
 676             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 677             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 678             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 679             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 680             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 681             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 682             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 683             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 684             velec            = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
 685             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
 686
 687             /* Update potential sum for this i atom from the interaction with this j atom. */
 688             velecsum         = _mm_add_pd(velecsum,velec);
 689
 690             fscal            = felec;
 691
 692             /* Calculate temporary vectorial force */
 693             tx               = _mm_mul_pd(fscal,dx33);
 694             ty               = _mm_mul_pd(fscal,dy33);
 695             tz               = _mm_mul_pd(fscal,dz33);
 696
 697             /* Update vectorial force */
 698             fix3             = _mm_add_pd(fix3,tx);
 699             fiy3             = _mm_add_pd(fiy3,ty);
 700             fiz3             = _mm_add_pd(fiz3,tz);
 701
 702             fjx3             = _mm_add_pd(fjx3,tx);
 703             fjy3             = _mm_add_pd(fjy3,ty);
 704             fjz3             = _mm_add_pd(fjz3,tz);
 705
 706             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 707
 708             /* Inner loop uses 404 flops */
 709         }
 710
 711         if(jidx<j_index_end)
 712         {
 713
 714             jnrA             = jjnr[jidx];
 715             j_coord_offsetA  = DIM*jnrA;
 716
 717             /* load j atom coordinates */
 718             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 719                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 720                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 721
 722             /* Calculate displacement vector */
 723             dx00             = _mm_sub_pd(ix0,jx0);
 724             dy00             = _mm_sub_pd(iy0,jy0);
 725             dz00             = _mm_sub_pd(iz0,jz0);
 726             dx11             = _mm_sub_pd(ix1,jx1);
 727             dy11             = _mm_sub_pd(iy1,jy1);
 728             dz11             = _mm_sub_pd(iz1,jz1);
 729             dx12             = _mm_sub_pd(ix1,jx2);
 730             dy12             = _mm_sub_pd(iy1,jy2);
 731             dz12             = _mm_sub_pd(iz1,jz2);
 732             dx13             = _mm_sub_pd(ix1,jx3);
 733             dy13             = _mm_sub_pd(iy1,jy3);
 734             dz13             = _mm_sub_pd(iz1,jz3);
 735             dx21             = _mm_sub_pd(ix2,jx1);
 736             dy21             = _mm_sub_pd(iy2,jy1);
 737             dz21             = _mm_sub_pd(iz2,jz1);
 738             dx22             = _mm_sub_pd(ix2,jx2);
 739             dy22             = _mm_sub_pd(iy2,jy2);
 740             dz22             = _mm_sub_pd(iz2,jz2);
 741             dx23             = _mm_sub_pd(ix2,jx3);
 742             dy23             = _mm_sub_pd(iy2,jy3);
 743             dz23             = _mm_sub_pd(iz2,jz3);
 744             dx31             = _mm_sub_pd(ix3,jx1);
 745             dy31             = _mm_sub_pd(iy3,jy1);
 746             dz31             = _mm_sub_pd(iz3,jz1);
 747             dx32             = _mm_sub_pd(ix3,jx2);
 748             dy32             = _mm_sub_pd(iy3,jy2);
 749             dz32             = _mm_sub_pd(iz3,jz2);
 750             dx33             = _mm_sub_pd(ix3,jx3);
 751             dy33             = _mm_sub_pd(iy3,jy3);
 752             dz33             = _mm_sub_pd(iz3,jz3);
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 756             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 757             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 758             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 759             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 760             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 761             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 762             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 763             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 764             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 765
 766             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 767             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 768             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 769             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 770             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 771             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 772             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 773             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 774             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 775
 776             rinvsq00         = gmx_mm_inv_pd(rsq00);
 777             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 778             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 779             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 780             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 781             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 782             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 783             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 784             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 785             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 786
 787             fjx0             = _mm_setzero_pd();
 788             fjy0             = _mm_setzero_pd();
 789             fjz0             = _mm_setzero_pd();
 790             fjx1             = _mm_setzero_pd();
 791             fjy1             = _mm_setzero_pd();
 792             fjz1             = _mm_setzero_pd();
 793             fjx2             = _mm_setzero_pd();
 794             fjy2             = _mm_setzero_pd();
 795             fjz2             = _mm_setzero_pd();
 796             fjx3             = _mm_setzero_pd();
 797             fjy3             = _mm_setzero_pd();
 798             fjz3             = _mm_setzero_pd();
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             /* LENNARD-JONES DISPERSION/REPULSION */
 805
 806             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 807             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 808             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 809             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 810             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 811
 812             /* Update potential sum for this i atom from the interaction with this j atom. */
 813             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 814             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 815
 816             fscal            = fvdw;
 817
 818             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 819
 820             /* Calculate temporary vectorial force */
 821             tx               = _mm_mul_pd(fscal,dx00);
 822             ty               = _mm_mul_pd(fscal,dy00);
 823             tz               = _mm_mul_pd(fscal,dz00);
 824
 825             /* Update vectorial force */
 826             fix0             = _mm_add_pd(fix0,tx);
 827             fiy0             = _mm_add_pd(fiy0,ty);
 828             fiz0             = _mm_add_pd(fiz0,tz);
 829
 830             fjx0             = _mm_add_pd(fjx0,tx);
 831             fjy0             = _mm_add_pd(fjy0,ty);
 832             fjz0             = _mm_add_pd(fjz0,tz);
 833
 834             /**************************
 835              * CALCULATE INTERACTIONS *
 836              **************************/
 837
 838             r11              = _mm_mul_pd(rsq11,rinv11);
 839
 840             /* EWALD ELECTROSTATICS */
 841
 842             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 843             ewrt             = _mm_mul_pd(r11,ewtabscale);
 844             ewitab           = _mm_cvttpd_epi32(ewrt);
 845             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 846             ewitab           = _mm_slli_epi32(ewitab,2);
 847             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 848             ewtabD           = _mm_setzero_pd();
 849             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 850             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 851             ewtabFn          = _mm_setzero_pd();
 852             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 853             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 854             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 855             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 856             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 860             velecsum         = _mm_add_pd(velecsum,velec);
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 865
 866             /* Calculate temporary vectorial force */
 867             tx               = _mm_mul_pd(fscal,dx11);
 868             ty               = _mm_mul_pd(fscal,dy11);
 869             tz               = _mm_mul_pd(fscal,dz11);
 870
 871             /* Update vectorial force */
 872             fix1             = _mm_add_pd(fix1,tx);
 873             fiy1             = _mm_add_pd(fiy1,ty);
 874             fiz1             = _mm_add_pd(fiz1,tz);
 875
 876             fjx1             = _mm_add_pd(fjx1,tx);
 877             fjy1             = _mm_add_pd(fjy1,ty);
 878             fjz1             = _mm_add_pd(fjz1,tz);
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             r12              = _mm_mul_pd(rsq12,rinv12);
 885
 886             /* EWALD ELECTROSTATICS */
 887
 888             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 889             ewrt             = _mm_mul_pd(r12,ewtabscale);
 890             ewitab           = _mm_cvttpd_epi32(ewrt);
 891             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 892             ewitab           = _mm_slli_epi32(ewitab,2);
 893             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 894             ewtabD           = _mm_setzero_pd();
 895             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 896             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 897             ewtabFn          = _mm_setzero_pd();
 898             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 899             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 900             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 901             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 902             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 906             velecsum         = _mm_add_pd(velecsum,velec);
 907
 908             fscal            = felec;
 909
 910             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = _mm_mul_pd(fscal,dx12);
 914             ty               = _mm_mul_pd(fscal,dy12);
 915             tz               = _mm_mul_pd(fscal,dz12);
 916
 917             /* Update vectorial force */
 918             fix1             = _mm_add_pd(fix1,tx);
 919             fiy1             = _mm_add_pd(fiy1,ty);
 920             fiz1             = _mm_add_pd(fiz1,tz);
 921
 922             fjx2             = _mm_add_pd(fjx2,tx);
 923             fjy2             = _mm_add_pd(fjy2,ty);
 924             fjz2             = _mm_add_pd(fjz2,tz);
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             r13              = _mm_mul_pd(rsq13,rinv13);
 931
 932             /* EWALD ELECTROSTATICS */
 933
 934             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 935             ewrt             = _mm_mul_pd(r13,ewtabscale);
 936             ewitab           = _mm_cvttpd_epi32(ewrt);
 937             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 938             ewitab           = _mm_slli_epi32(ewitab,2);
 939             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 940             ewtabD           = _mm_setzero_pd();
 941             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 942             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 943             ewtabFn          = _mm_setzero_pd();
 944             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 945             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 946             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 947             velec            = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
 948             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 949
 950             /* Update potential sum for this i atom from the interaction with this j atom. */
 951             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 952             velecsum         = _mm_add_pd(velecsum,velec);
 953
 954             fscal            = felec;
 955
 956             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = _mm_mul_pd(fscal,dx13);
 960             ty               = _mm_mul_pd(fscal,dy13);
 961             tz               = _mm_mul_pd(fscal,dz13);
 962
 963             /* Update vectorial force */
 964             fix1             = _mm_add_pd(fix1,tx);
 965             fiy1             = _mm_add_pd(fiy1,ty);
 966             fiz1             = _mm_add_pd(fiz1,tz);
 967
 968             fjx3             = _mm_add_pd(fjx3,tx);
 969             fjy3             = _mm_add_pd(fjy3,ty);
 970             fjz3             = _mm_add_pd(fjz3,tz);
 971
 972             /**************************
 973              * CALCULATE INTERACTIONS *
 974              **************************/
 975
 976             r21              = _mm_mul_pd(rsq21,rinv21);
 977
 978             /* EWALD ELECTROSTATICS */
 979
 980             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 981             ewrt             = _mm_mul_pd(r21,ewtabscale);
 982             ewitab           = _mm_cvttpd_epi32(ewrt);
 983             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 984             ewitab           = _mm_slli_epi32(ewitab,2);
 985             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 986             ewtabD           = _mm_setzero_pd();
 987             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 988             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 989             ewtabFn          = _mm_setzero_pd();
 990             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 991             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 992             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 993             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 994             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 995
 996             /* Update potential sum for this i atom from the interaction with this j atom. */
 997             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 998             velecsum         = _mm_add_pd(velecsum,velec);
 999
1000             fscal            = felec;
1001
1002             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = _mm_mul_pd(fscal,dx21);
1006             ty               = _mm_mul_pd(fscal,dy21);
1007             tz               = _mm_mul_pd(fscal,dz21);
1008
1009             /* Update vectorial force */
1010             fix2             = _mm_add_pd(fix2,tx);
1011             fiy2             = _mm_add_pd(fiy2,ty);
1012             fiz2             = _mm_add_pd(fiz2,tz);
1013
1014             fjx1             = _mm_add_pd(fjx1,tx);
1015             fjy1             = _mm_add_pd(fjy1,ty);
1016             fjz1             = _mm_add_pd(fjz1,tz);
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             r22              = _mm_mul_pd(rsq22,rinv22);
1023
1024             /* EWALD ELECTROSTATICS */
1025
1026             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1027             ewrt             = _mm_mul_pd(r22,ewtabscale);
1028             ewitab           = _mm_cvttpd_epi32(ewrt);
1029             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1030             ewitab           = _mm_slli_epi32(ewitab,2);
1031             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1032             ewtabD           = _mm_setzero_pd();
1033             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1034             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1035             ewtabFn          = _mm_setzero_pd();
1036             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1037             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1038             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1039             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1040             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1041
1042             /* Update potential sum for this i atom from the interaction with this j atom. */
1043             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1044             velecsum         = _mm_add_pd(velecsum,velec);
1045
1046             fscal            = felec;
1047
1048             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = _mm_mul_pd(fscal,dx22);
1052             ty               = _mm_mul_pd(fscal,dy22);
1053             tz               = _mm_mul_pd(fscal,dz22);
1054
1055             /* Update vectorial force */
1056             fix2             = _mm_add_pd(fix2,tx);
1057             fiy2             = _mm_add_pd(fiy2,ty);
1058             fiz2             = _mm_add_pd(fiz2,tz);
1059
1060             fjx2             = _mm_add_pd(fjx2,tx);
1061             fjy2             = _mm_add_pd(fjy2,ty);
1062             fjz2             = _mm_add_pd(fjz2,tz);
1063
1064             /**************************
1065              * CALCULATE INTERACTIONS *
1066              **************************/
1067
1068             r23              = _mm_mul_pd(rsq23,rinv23);
1069
1070             /* EWALD ELECTROSTATICS */
1071
1072             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073             ewrt             = _mm_mul_pd(r23,ewtabscale);
1074             ewitab           = _mm_cvttpd_epi32(ewrt);
1075             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1076             ewitab           = _mm_slli_epi32(ewitab,2);
1077             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1078             ewtabD           = _mm_setzero_pd();
1079             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1080             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1081             ewtabFn          = _mm_setzero_pd();
1082             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1083             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1084             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1085             velec            = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1086             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
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,dx23);
1098             ty               = _mm_mul_pd(fscal,dy23);
1099             tz               = _mm_mul_pd(fscal,dz23);
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             fjx3             = _mm_add_pd(fjx3,tx);
1107             fjy3             = _mm_add_pd(fjy3,ty);
1108             fjz3             = _mm_add_pd(fjz3,tz);
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             r31              = _mm_mul_pd(rsq31,rinv31);
1115
1116             /* EWALD ELECTROSTATICS */
1117
1118             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119             ewrt             = _mm_mul_pd(r31,ewtabscale);
1120             ewitab           = _mm_cvttpd_epi32(ewrt);
1121             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1122             ewitab           = _mm_slli_epi32(ewitab,2);
1123             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1124             ewtabD           = _mm_setzero_pd();
1125             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1126             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1127             ewtabFn          = _mm_setzero_pd();
1128             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1129             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1130             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1131             velec            = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1132             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1133
1134             /* Update potential sum for this i atom from the interaction with this j atom. */
1135             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1136             velecsum         = _mm_add_pd(velecsum,velec);
1137
1138             fscal            = felec;
1139
1140             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = _mm_mul_pd(fscal,dx31);
1144             ty               = _mm_mul_pd(fscal,dy31);
1145             tz               = _mm_mul_pd(fscal,dz31);
1146
1147             /* Update vectorial force */
1148             fix3             = _mm_add_pd(fix3,tx);
1149             fiy3             = _mm_add_pd(fiy3,ty);
1150             fiz3             = _mm_add_pd(fiz3,tz);
1151
1152             fjx1             = _mm_add_pd(fjx1,tx);
1153             fjy1             = _mm_add_pd(fjy1,ty);
1154             fjz1             = _mm_add_pd(fjz1,tz);
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             r32              = _mm_mul_pd(rsq32,rinv32);
1161
1162             /* EWALD ELECTROSTATICS */
1163
1164             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1165             ewrt             = _mm_mul_pd(r32,ewtabscale);
1166             ewitab           = _mm_cvttpd_epi32(ewrt);
1167             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1168             ewitab           = _mm_slli_epi32(ewitab,2);
1169             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1170             ewtabD           = _mm_setzero_pd();
1171             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1172             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1173             ewtabFn          = _mm_setzero_pd();
1174             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1175             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1176             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1177             velec            = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1178             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1179
1180             /* Update potential sum for this i atom from the interaction with this j atom. */
1181             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1182             velecsum         = _mm_add_pd(velecsum,velec);
1183
1184             fscal            = felec;
1185
1186             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = _mm_mul_pd(fscal,dx32);
1190             ty               = _mm_mul_pd(fscal,dy32);
1191             tz               = _mm_mul_pd(fscal,dz32);
1192
1193             /* Update vectorial force */
1194             fix3             = _mm_add_pd(fix3,tx);
1195             fiy3             = _mm_add_pd(fiy3,ty);
1196             fiz3             = _mm_add_pd(fiz3,tz);
1197
1198             fjx2             = _mm_add_pd(fjx2,tx);
1199             fjy2             = _mm_add_pd(fjy2,ty);
1200             fjz2             = _mm_add_pd(fjz2,tz);
1201
1202             /**************************
1203              * CALCULATE INTERACTIONS *
1204              **************************/
1205
1206             r33              = _mm_mul_pd(rsq33,rinv33);
1207
1208             /* EWALD ELECTROSTATICS */
1209
1210             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1211             ewrt             = _mm_mul_pd(r33,ewtabscale);
1212             ewitab           = _mm_cvttpd_epi32(ewrt);
1213             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1214             ewitab           = _mm_slli_epi32(ewitab,2);
1215             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1216             ewtabD           = _mm_setzero_pd();
1217             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1218             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1219             ewtabFn          = _mm_setzero_pd();
1220             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1221             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1222             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1223             velec            = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1224             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1225
1226             /* Update potential sum for this i atom from the interaction with this j atom. */
1227             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1228             velecsum         = _mm_add_pd(velecsum,velec);
1229
1230             fscal            = felec;
1231
1232             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1233
1234             /* Calculate temporary vectorial force */
1235             tx               = _mm_mul_pd(fscal,dx33);
1236             ty               = _mm_mul_pd(fscal,dy33);
1237             tz               = _mm_mul_pd(fscal,dz33);
1238
1239             /* Update vectorial force */
1240             fix3             = _mm_add_pd(fix3,tx);
1241             fiy3             = _mm_add_pd(fiy3,ty);
1242             fiz3             = _mm_add_pd(fiz3,tz);
1243
1244             fjx3             = _mm_add_pd(fjx3,tx);
1245             fjy3             = _mm_add_pd(fjy3,ty);
1246             fjz3             = _mm_add_pd(fjz3,tz);
1247
1248             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1249
1250             /* Inner loop uses 404 flops */
1251         }
1252
1253         /* End of innermost loop */
1254
1255         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1256                                               f+i_coord_offset,fshift+i_shift_offset);
1257
1258         ggid                        = gid[iidx];
1259         /* Update potential energies */
1260         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1261         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1262
1263         /* Increment number of inner iterations */
1264         inneriter                  += j_index_end - j_index_start;
1265
1266         /* Outer loop uses 26 flops */
1267     }
1268
1269     /* Increment number of outer iterations */
1270     outeriter        += nri;
1271
1272     /* Update outer/inner flops */
1273
1274     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*404);
1275 }
1276 /*
1277  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse4_1_double
1278  * Electrostatics interaction: Ewald
1279  * VdW interaction:            LennardJones
1280  * Geometry:                   Water4-Water4
1281  * Calculate force/pot:        Force
1282  */
1283 void
1284 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse4_1_double
1285                     (t_nblist * gmx_restrict                nlist,
1286                      rvec * gmx_restrict                    xx,
1287                      rvec * gmx_restrict                    ff,
1288                      t_forcerec * gmx_restrict              fr,
1289                      t_mdatoms * gmx_restrict               mdatoms,
1290                      nb_kernel_data_t * gmx_restrict        kernel_data,
1291                      t_nrnb * gmx_restrict                  nrnb)
1292 {
1293     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1294      * just 0 for non-waters.
1295      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1296      * jnr indices corresponding to data put in the four positions in the SIMD register.
1297      */
1298     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1299     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1300     int              jnrA,jnrB;
1301     int              j_coord_offsetA,j_coord_offsetB;
1302     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1303     real             rcutoff_scalar;
1304     real             *shiftvec,*fshift,*x,*f;
1305     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1306     int              vdwioffset0;
1307     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1308     int              vdwioffset1;
1309     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1310     int              vdwioffset2;
1311     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1312     int              vdwioffset3;
1313     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1314     int              vdwjidx0A,vdwjidx0B;
1315     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1316     int              vdwjidx1A,vdwjidx1B;
1317     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1318     int              vdwjidx2A,vdwjidx2B;
1319     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1320     int              vdwjidx3A,vdwjidx3B;
1321     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1322     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1323     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1324     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1325     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1326     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1327     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1328     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1329     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1330     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1331     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1332     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1333     real             *charge;
1334     int              nvdwtype;
1335     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1336     int              *vdwtype;
1337     real             *vdwparam;
1338     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1339     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1340     __m128i          ewitab;
1341     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1342     real             *ewtab;
1343     __m128d          dummy_mask,cutoff_mask;
1344     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1345     __m128d          one     = _mm_set1_pd(1.0);
1346     __m128d          two     = _mm_set1_pd(2.0);
1347     x                = xx[0];
1348     f                = ff[0];
1349
1350     nri              = nlist->nri;
1351     iinr             = nlist->iinr;
1352     jindex           = nlist->jindex;
1353     jjnr             = nlist->jjnr;
1354     shiftidx         = nlist->shift;
1355     gid              = nlist->gid;
1356     shiftvec         = fr->shift_vec[0];
1357     fshift           = fr->fshift[0];
1358     facel            = _mm_set1_pd(fr->epsfac);
1359     charge           = mdatoms->chargeA;
1360     nvdwtype         = fr->ntype;
1361     vdwparam         = fr->nbfp;
1362     vdwtype          = mdatoms->typeA;
1363
1364     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1365     ewtab            = fr->ic->tabq_coul_F;
1366     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1367     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1368
1369     /* Setup water-specific parameters */
1370     inr              = nlist->iinr[0];
1371     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1372     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1373     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1374     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1375
1376     jq1              = _mm_set1_pd(charge[inr+1]);
1377     jq2              = _mm_set1_pd(charge[inr+2]);
1378     jq3              = _mm_set1_pd(charge[inr+3]);
1379     vdwjidx0A        = 2*vdwtype[inr+0];
1380     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1381     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1382     qq11             = _mm_mul_pd(iq1,jq1);
1383     qq12             = _mm_mul_pd(iq1,jq2);
1384     qq13             = _mm_mul_pd(iq1,jq3);
1385     qq21             = _mm_mul_pd(iq2,jq1);
1386     qq22             = _mm_mul_pd(iq2,jq2);
1387     qq23             = _mm_mul_pd(iq2,jq3);
1388     qq31             = _mm_mul_pd(iq3,jq1);
1389     qq32             = _mm_mul_pd(iq3,jq2);
1390     qq33             = _mm_mul_pd(iq3,jq3);
1391
1392     /* Avoid stupid compiler warnings */
1393     jnrA = jnrB = 0;
1394     j_coord_offsetA = 0;
1395     j_coord_offsetB = 0;
1396
1397     outeriter        = 0;
1398     inneriter        = 0;
1399
1400     /* Start outer loop over neighborlists */
1401     for(iidx=0; iidx<nri; iidx++)
1402     {
1403         /* Load shift vector for this list */
1404         i_shift_offset   = DIM*shiftidx[iidx];
1405
1406         /* Load limits for loop over neighbors */
1407         j_index_start    = jindex[iidx];
1408         j_index_end      = jindex[iidx+1];
1409
1410         /* Get outer coordinate index */
1411         inr              = iinr[iidx];
1412         i_coord_offset   = DIM*inr;
1413
1414         /* Load i particle coords and add shift vector */
1415         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1416                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1417
1418         fix0             = _mm_setzero_pd();
1419         fiy0             = _mm_setzero_pd();
1420         fiz0             = _mm_setzero_pd();
1421         fix1             = _mm_setzero_pd();
1422         fiy1             = _mm_setzero_pd();
1423         fiz1             = _mm_setzero_pd();
1424         fix2             = _mm_setzero_pd();
1425         fiy2             = _mm_setzero_pd();
1426         fiz2             = _mm_setzero_pd();
1427         fix3             = _mm_setzero_pd();
1428         fiy3             = _mm_setzero_pd();
1429         fiz3             = _mm_setzero_pd();
1430
1431         /* Start inner kernel loop */
1432         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1433         {
1434
1435             /* Get j neighbor index, and coordinate index */
1436             jnrA             = jjnr[jidx];
1437             jnrB             = jjnr[jidx+1];
1438             j_coord_offsetA  = DIM*jnrA;
1439             j_coord_offsetB  = DIM*jnrB;
1440
1441             /* load j atom coordinates */
1442             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1443                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1444                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1445
1446             /* Calculate displacement vector */
1447             dx00             = _mm_sub_pd(ix0,jx0);
1448             dy00             = _mm_sub_pd(iy0,jy0);
1449             dz00             = _mm_sub_pd(iz0,jz0);
1450             dx11             = _mm_sub_pd(ix1,jx1);
1451             dy11             = _mm_sub_pd(iy1,jy1);
1452             dz11             = _mm_sub_pd(iz1,jz1);
1453             dx12             = _mm_sub_pd(ix1,jx2);
1454             dy12             = _mm_sub_pd(iy1,jy2);
1455             dz12             = _mm_sub_pd(iz1,jz2);
1456             dx13             = _mm_sub_pd(ix1,jx3);
1457             dy13             = _mm_sub_pd(iy1,jy3);
1458             dz13             = _mm_sub_pd(iz1,jz3);
1459             dx21             = _mm_sub_pd(ix2,jx1);
1460             dy21             = _mm_sub_pd(iy2,jy1);
1461             dz21             = _mm_sub_pd(iz2,jz1);
1462             dx22             = _mm_sub_pd(ix2,jx2);
1463             dy22             = _mm_sub_pd(iy2,jy2);
1464             dz22             = _mm_sub_pd(iz2,jz2);
1465             dx23             = _mm_sub_pd(ix2,jx3);
1466             dy23             = _mm_sub_pd(iy2,jy3);
1467             dz23             = _mm_sub_pd(iz2,jz3);
1468             dx31             = _mm_sub_pd(ix3,jx1);
1469             dy31             = _mm_sub_pd(iy3,jy1);
1470             dz31             = _mm_sub_pd(iz3,jz1);
1471             dx32             = _mm_sub_pd(ix3,jx2);
1472             dy32             = _mm_sub_pd(iy3,jy2);
1473             dz32             = _mm_sub_pd(iz3,jz2);
1474             dx33             = _mm_sub_pd(ix3,jx3);
1475             dy33             = _mm_sub_pd(iy3,jy3);
1476             dz33             = _mm_sub_pd(iz3,jz3);
1477
1478             /* Calculate squared distance and things based on it */
1479             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1480             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1481             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1482             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1483             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1484             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1485             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1486             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1487             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1488             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1489
1490             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1491             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1492             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1493             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1494             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1495             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1496             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1497             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1498             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1499
1500             rinvsq00         = gmx_mm_inv_pd(rsq00);
1501             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1502             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1503             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1504             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1505             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1506             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1507             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1508             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1509             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1510
1511             fjx0             = _mm_setzero_pd();
1512             fjy0             = _mm_setzero_pd();
1513             fjz0             = _mm_setzero_pd();
1514             fjx1             = _mm_setzero_pd();
1515             fjy1             = _mm_setzero_pd();
1516             fjz1             = _mm_setzero_pd();
1517             fjx2             = _mm_setzero_pd();
1518             fjy2             = _mm_setzero_pd();
1519             fjz2             = _mm_setzero_pd();
1520             fjx3             = _mm_setzero_pd();
1521             fjy3             = _mm_setzero_pd();
1522             fjz3             = _mm_setzero_pd();
1523
1524             /**************************
1525              * CALCULATE INTERACTIONS *
1526              **************************/
1527
1528             /* LENNARD-JONES DISPERSION/REPULSION */
1529
1530             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1531             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1532
1533             fscal            = fvdw;
1534
1535             /* Calculate temporary vectorial force */
1536             tx               = _mm_mul_pd(fscal,dx00);
1537             ty               = _mm_mul_pd(fscal,dy00);
1538             tz               = _mm_mul_pd(fscal,dz00);
1539
1540             /* Update vectorial force */
1541             fix0             = _mm_add_pd(fix0,tx);
1542             fiy0             = _mm_add_pd(fiy0,ty);
1543             fiz0             = _mm_add_pd(fiz0,tz);
1544
1545             fjx0             = _mm_add_pd(fjx0,tx);
1546             fjy0             = _mm_add_pd(fjy0,ty);
1547             fjz0             = _mm_add_pd(fjz0,tz);
1548
1549             /**************************
1550              * CALCULATE INTERACTIONS *
1551              **************************/
1552
1553             r11              = _mm_mul_pd(rsq11,rinv11);
1554
1555             /* EWALD ELECTROSTATICS */
1556
1557             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1558             ewrt             = _mm_mul_pd(r11,ewtabscale);
1559             ewitab           = _mm_cvttpd_epi32(ewrt);
1560             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1561             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1562                                          &ewtabF,&ewtabFn);
1563             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1564             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1565
1566             fscal            = felec;
1567
1568             /* Calculate temporary vectorial force */
1569             tx               = _mm_mul_pd(fscal,dx11);
1570             ty               = _mm_mul_pd(fscal,dy11);
1571             tz               = _mm_mul_pd(fscal,dz11);
1572
1573             /* Update vectorial force */
1574             fix1             = _mm_add_pd(fix1,tx);
1575             fiy1             = _mm_add_pd(fiy1,ty);
1576             fiz1             = _mm_add_pd(fiz1,tz);
1577
1578             fjx1             = _mm_add_pd(fjx1,tx);
1579             fjy1             = _mm_add_pd(fjy1,ty);
1580             fjz1             = _mm_add_pd(fjz1,tz);
1581
1582             /**************************
1583              * CALCULATE INTERACTIONS *
1584              **************************/
1585
1586             r12              = _mm_mul_pd(rsq12,rinv12);
1587
1588             /* EWALD ELECTROSTATICS */
1589
1590             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1591             ewrt             = _mm_mul_pd(r12,ewtabscale);
1592             ewitab           = _mm_cvttpd_epi32(ewrt);
1593             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1594             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1595                                          &ewtabF,&ewtabFn);
1596             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1597             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1598
1599             fscal            = felec;
1600
1601             /* Calculate temporary vectorial force */
1602             tx               = _mm_mul_pd(fscal,dx12);
1603             ty               = _mm_mul_pd(fscal,dy12);
1604             tz               = _mm_mul_pd(fscal,dz12);
1605
1606             /* Update vectorial force */
1607             fix1             = _mm_add_pd(fix1,tx);
1608             fiy1             = _mm_add_pd(fiy1,ty);
1609             fiz1             = _mm_add_pd(fiz1,tz);
1610
1611             fjx2             = _mm_add_pd(fjx2,tx);
1612             fjy2             = _mm_add_pd(fjy2,ty);
1613             fjz2             = _mm_add_pd(fjz2,tz);
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             r13              = _mm_mul_pd(rsq13,rinv13);
1620
1621             /* EWALD ELECTROSTATICS */
1622
1623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1624             ewrt             = _mm_mul_pd(r13,ewtabscale);
1625             ewitab           = _mm_cvttpd_epi32(ewrt);
1626             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1627             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1628                                          &ewtabF,&ewtabFn);
1629             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1630             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1631
1632             fscal            = felec;
1633
1634             /* Calculate temporary vectorial force */
1635             tx               = _mm_mul_pd(fscal,dx13);
1636             ty               = _mm_mul_pd(fscal,dy13);
1637             tz               = _mm_mul_pd(fscal,dz13);
1638
1639             /* Update vectorial force */
1640             fix1             = _mm_add_pd(fix1,tx);
1641             fiy1             = _mm_add_pd(fiy1,ty);
1642             fiz1             = _mm_add_pd(fiz1,tz);
1643
1644             fjx3             = _mm_add_pd(fjx3,tx);
1645             fjy3             = _mm_add_pd(fjy3,ty);
1646             fjz3             = _mm_add_pd(fjz3,tz);
1647
1648             /**************************
1649              * CALCULATE INTERACTIONS *
1650              **************************/
1651
1652             r21              = _mm_mul_pd(rsq21,rinv21);
1653
1654             /* EWALD ELECTROSTATICS */
1655
1656             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1657             ewrt             = _mm_mul_pd(r21,ewtabscale);
1658             ewitab           = _mm_cvttpd_epi32(ewrt);
1659             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1660             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1661                                          &ewtabF,&ewtabFn);
1662             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1663             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1664
1665             fscal            = felec;
1666
1667             /* Calculate temporary vectorial force */
1668             tx               = _mm_mul_pd(fscal,dx21);
1669             ty               = _mm_mul_pd(fscal,dy21);
1670             tz               = _mm_mul_pd(fscal,dz21);
1671
1672             /* Update vectorial force */
1673             fix2             = _mm_add_pd(fix2,tx);
1674             fiy2             = _mm_add_pd(fiy2,ty);
1675             fiz2             = _mm_add_pd(fiz2,tz);
1676
1677             fjx1             = _mm_add_pd(fjx1,tx);
1678             fjy1             = _mm_add_pd(fjy1,ty);
1679             fjz1             = _mm_add_pd(fjz1,tz);
1680
1681             /**************************
1682              * CALCULATE INTERACTIONS *
1683              **************************/
1684
1685             r22              = _mm_mul_pd(rsq22,rinv22);
1686
1687             /* EWALD ELECTROSTATICS */
1688
1689             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690             ewrt             = _mm_mul_pd(r22,ewtabscale);
1691             ewitab           = _mm_cvttpd_epi32(ewrt);
1692             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1693             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1694                                          &ewtabF,&ewtabFn);
1695             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1696             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1697
1698             fscal            = felec;
1699
1700             /* Calculate temporary vectorial force */
1701             tx               = _mm_mul_pd(fscal,dx22);
1702             ty               = _mm_mul_pd(fscal,dy22);
1703             tz               = _mm_mul_pd(fscal,dz22);
1704
1705             /* Update vectorial force */
1706             fix2             = _mm_add_pd(fix2,tx);
1707             fiy2             = _mm_add_pd(fiy2,ty);
1708             fiz2             = _mm_add_pd(fiz2,tz);
1709
1710             fjx2             = _mm_add_pd(fjx2,tx);
1711             fjy2             = _mm_add_pd(fjy2,ty);
1712             fjz2             = _mm_add_pd(fjz2,tz);
1713
1714             /**************************
1715              * CALCULATE INTERACTIONS *
1716              **************************/
1717
1718             r23              = _mm_mul_pd(rsq23,rinv23);
1719
1720             /* EWALD ELECTROSTATICS */
1721
1722             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1723             ewrt             = _mm_mul_pd(r23,ewtabscale);
1724             ewitab           = _mm_cvttpd_epi32(ewrt);
1725             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1726             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1727                                          &ewtabF,&ewtabFn);
1728             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1729             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1730
1731             fscal            = felec;
1732
1733             /* Calculate temporary vectorial force */
1734             tx               = _mm_mul_pd(fscal,dx23);
1735             ty               = _mm_mul_pd(fscal,dy23);
1736             tz               = _mm_mul_pd(fscal,dz23);
1737
1738             /* Update vectorial force */
1739             fix2             = _mm_add_pd(fix2,tx);
1740             fiy2             = _mm_add_pd(fiy2,ty);
1741             fiz2             = _mm_add_pd(fiz2,tz);
1742
1743             fjx3             = _mm_add_pd(fjx3,tx);
1744             fjy3             = _mm_add_pd(fjy3,ty);
1745             fjz3             = _mm_add_pd(fjz3,tz);
1746
1747             /**************************
1748              * CALCULATE INTERACTIONS *
1749              **************************/
1750
1751             r31              = _mm_mul_pd(rsq31,rinv31);
1752
1753             /* EWALD ELECTROSTATICS */
1754
1755             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1756             ewrt             = _mm_mul_pd(r31,ewtabscale);
1757             ewitab           = _mm_cvttpd_epi32(ewrt);
1758             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1759             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1760                                          &ewtabF,&ewtabFn);
1761             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1762             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1763
1764             fscal            = felec;
1765
1766             /* Calculate temporary vectorial force */
1767             tx               = _mm_mul_pd(fscal,dx31);
1768             ty               = _mm_mul_pd(fscal,dy31);
1769             tz               = _mm_mul_pd(fscal,dz31);
1770
1771             /* Update vectorial force */
1772             fix3             = _mm_add_pd(fix3,tx);
1773             fiy3             = _mm_add_pd(fiy3,ty);
1774             fiz3             = _mm_add_pd(fiz3,tz);
1775
1776             fjx1             = _mm_add_pd(fjx1,tx);
1777             fjy1             = _mm_add_pd(fjy1,ty);
1778             fjz1             = _mm_add_pd(fjz1,tz);
1779
1780             /**************************
1781              * CALCULATE INTERACTIONS *
1782              **************************/
1783
1784             r32              = _mm_mul_pd(rsq32,rinv32);
1785
1786             /* EWALD ELECTROSTATICS */
1787
1788             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1789             ewrt             = _mm_mul_pd(r32,ewtabscale);
1790             ewitab           = _mm_cvttpd_epi32(ewrt);
1791             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1792             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1793                                          &ewtabF,&ewtabFn);
1794             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1795             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1796
1797             fscal            = felec;
1798
1799             /* Calculate temporary vectorial force */
1800             tx               = _mm_mul_pd(fscal,dx32);
1801             ty               = _mm_mul_pd(fscal,dy32);
1802             tz               = _mm_mul_pd(fscal,dz32);
1803
1804             /* Update vectorial force */
1805             fix3             = _mm_add_pd(fix3,tx);
1806             fiy3             = _mm_add_pd(fiy3,ty);
1807             fiz3             = _mm_add_pd(fiz3,tz);
1808
1809             fjx2             = _mm_add_pd(fjx2,tx);
1810             fjy2             = _mm_add_pd(fjy2,ty);
1811             fjz2             = _mm_add_pd(fjz2,tz);
1812
1813             /**************************
1814              * CALCULATE INTERACTIONS *
1815              **************************/
1816
1817             r33              = _mm_mul_pd(rsq33,rinv33);
1818
1819             /* EWALD ELECTROSTATICS */
1820
1821             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1822             ewrt             = _mm_mul_pd(r33,ewtabscale);
1823             ewitab           = _mm_cvttpd_epi32(ewrt);
1824             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1825             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1826                                          &ewtabF,&ewtabFn);
1827             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1828             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1829
1830             fscal            = felec;
1831
1832             /* Calculate temporary vectorial force */
1833             tx               = _mm_mul_pd(fscal,dx33);
1834             ty               = _mm_mul_pd(fscal,dy33);
1835             tz               = _mm_mul_pd(fscal,dz33);
1836
1837             /* Update vectorial force */
1838             fix3             = _mm_add_pd(fix3,tx);
1839             fiy3             = _mm_add_pd(fiy3,ty);
1840             fiz3             = _mm_add_pd(fiz3,tz);
1841
1842             fjx3             = _mm_add_pd(fjx3,tx);
1843             fjy3             = _mm_add_pd(fjy3,ty);
1844             fjz3             = _mm_add_pd(fjz3,tz);
1845
1846             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1847
1848             /* Inner loop uses 354 flops */
1849         }
1850
1851         if(jidx<j_index_end)
1852         {
1853
1854             jnrA             = jjnr[jidx];
1855             j_coord_offsetA  = DIM*jnrA;
1856
1857             /* load j atom coordinates */
1858             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1859                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1860                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1861
1862             /* Calculate displacement vector */
1863             dx00             = _mm_sub_pd(ix0,jx0);
1864             dy00             = _mm_sub_pd(iy0,jy0);
1865             dz00             = _mm_sub_pd(iz0,jz0);
1866             dx11             = _mm_sub_pd(ix1,jx1);
1867             dy11             = _mm_sub_pd(iy1,jy1);
1868             dz11             = _mm_sub_pd(iz1,jz1);
1869             dx12             = _mm_sub_pd(ix1,jx2);
1870             dy12             = _mm_sub_pd(iy1,jy2);
1871             dz12             = _mm_sub_pd(iz1,jz2);
1872             dx13             = _mm_sub_pd(ix1,jx3);
1873             dy13             = _mm_sub_pd(iy1,jy3);
1874             dz13             = _mm_sub_pd(iz1,jz3);
1875             dx21             = _mm_sub_pd(ix2,jx1);
1876             dy21             = _mm_sub_pd(iy2,jy1);
1877             dz21             = _mm_sub_pd(iz2,jz1);
1878             dx22             = _mm_sub_pd(ix2,jx2);
1879             dy22             = _mm_sub_pd(iy2,jy2);
1880             dz22             = _mm_sub_pd(iz2,jz2);
1881             dx23             = _mm_sub_pd(ix2,jx3);
1882             dy23             = _mm_sub_pd(iy2,jy3);
1883             dz23             = _mm_sub_pd(iz2,jz3);
1884             dx31             = _mm_sub_pd(ix3,jx1);
1885             dy31             = _mm_sub_pd(iy3,jy1);
1886             dz31             = _mm_sub_pd(iz3,jz1);
1887             dx32             = _mm_sub_pd(ix3,jx2);
1888             dy32             = _mm_sub_pd(iy3,jy2);
1889             dz32             = _mm_sub_pd(iz3,jz2);
1890             dx33             = _mm_sub_pd(ix3,jx3);
1891             dy33             = _mm_sub_pd(iy3,jy3);
1892             dz33             = _mm_sub_pd(iz3,jz3);
1893
1894             /* Calculate squared distance and things based on it */
1895             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1896             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1897             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1898             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1899             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1900             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1901             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1902             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1903             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1904             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1905
1906             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1907             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1908             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1909             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1910             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1911             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1912             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1913             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1914             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1915
1916             rinvsq00         = gmx_mm_inv_pd(rsq00);
1917             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1918             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1919             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1920             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1921             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1922             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1923             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1924             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1925             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1926
1927             fjx0             = _mm_setzero_pd();
1928             fjy0             = _mm_setzero_pd();
1929             fjz0             = _mm_setzero_pd();
1930             fjx1             = _mm_setzero_pd();
1931             fjy1             = _mm_setzero_pd();
1932             fjz1             = _mm_setzero_pd();
1933             fjx2             = _mm_setzero_pd();
1934             fjy2             = _mm_setzero_pd();
1935             fjz2             = _mm_setzero_pd();
1936             fjx3             = _mm_setzero_pd();
1937             fjy3             = _mm_setzero_pd();
1938             fjz3             = _mm_setzero_pd();
1939
1940             /**************************
1941              * CALCULATE INTERACTIONS *
1942              **************************/
1943
1944             /* LENNARD-JONES DISPERSION/REPULSION */
1945
1946             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1947             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1948
1949             fscal            = fvdw;
1950
1951             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1952
1953             /* Calculate temporary vectorial force */
1954             tx               = _mm_mul_pd(fscal,dx00);
1955             ty               = _mm_mul_pd(fscal,dy00);
1956             tz               = _mm_mul_pd(fscal,dz00);
1957
1958             /* Update vectorial force */
1959             fix0             = _mm_add_pd(fix0,tx);
1960             fiy0             = _mm_add_pd(fiy0,ty);
1961             fiz0             = _mm_add_pd(fiz0,tz);
1962
1963             fjx0             = _mm_add_pd(fjx0,tx);
1964             fjy0             = _mm_add_pd(fjy0,ty);
1965             fjz0             = _mm_add_pd(fjz0,tz);
1966
1967             /**************************
1968              * CALCULATE INTERACTIONS *
1969              **************************/
1970
1971             r11              = _mm_mul_pd(rsq11,rinv11);
1972
1973             /* EWALD ELECTROSTATICS */
1974
1975             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1976             ewrt             = _mm_mul_pd(r11,ewtabscale);
1977             ewitab           = _mm_cvttpd_epi32(ewrt);
1978             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1979             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1980             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1981             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1982
1983             fscal            = felec;
1984
1985             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1986
1987             /* Calculate temporary vectorial force */
1988             tx               = _mm_mul_pd(fscal,dx11);
1989             ty               = _mm_mul_pd(fscal,dy11);
1990             tz               = _mm_mul_pd(fscal,dz11);
1991
1992             /* Update vectorial force */
1993             fix1             = _mm_add_pd(fix1,tx);
1994             fiy1             = _mm_add_pd(fiy1,ty);
1995             fiz1             = _mm_add_pd(fiz1,tz);
1996
1997             fjx1             = _mm_add_pd(fjx1,tx);
1998             fjy1             = _mm_add_pd(fjy1,ty);
1999             fjz1             = _mm_add_pd(fjz1,tz);
2000
2001             /**************************
2002              * CALCULATE INTERACTIONS *
2003              **************************/
2004
2005             r12              = _mm_mul_pd(rsq12,rinv12);
2006
2007             /* EWALD ELECTROSTATICS */
2008
2009             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2010             ewrt             = _mm_mul_pd(r12,ewtabscale);
2011             ewitab           = _mm_cvttpd_epi32(ewrt);
2012             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2013             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2014             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2015             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2016
2017             fscal            = felec;
2018
2019             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2020
2021             /* Calculate temporary vectorial force */
2022             tx               = _mm_mul_pd(fscal,dx12);
2023             ty               = _mm_mul_pd(fscal,dy12);
2024             tz               = _mm_mul_pd(fscal,dz12);
2025
2026             /* Update vectorial force */
2027             fix1             = _mm_add_pd(fix1,tx);
2028             fiy1             = _mm_add_pd(fiy1,ty);
2029             fiz1             = _mm_add_pd(fiz1,tz);
2030
2031             fjx2             = _mm_add_pd(fjx2,tx);
2032             fjy2             = _mm_add_pd(fjy2,ty);
2033             fjz2             = _mm_add_pd(fjz2,tz);
2034
2035             /**************************
2036              * CALCULATE INTERACTIONS *
2037              **************************/
2038
2039             r13              = _mm_mul_pd(rsq13,rinv13);
2040
2041             /* EWALD ELECTROSTATICS */
2042
2043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2044             ewrt             = _mm_mul_pd(r13,ewtabscale);
2045             ewitab           = _mm_cvttpd_epi32(ewrt);
2046             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2047             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2048             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2049             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2050
2051             fscal            = felec;
2052
2053             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2054
2055             /* Calculate temporary vectorial force */
2056             tx               = _mm_mul_pd(fscal,dx13);
2057             ty               = _mm_mul_pd(fscal,dy13);
2058             tz               = _mm_mul_pd(fscal,dz13);
2059
2060             /* Update vectorial force */
2061             fix1             = _mm_add_pd(fix1,tx);
2062             fiy1             = _mm_add_pd(fiy1,ty);
2063             fiz1             = _mm_add_pd(fiz1,tz);
2064
2065             fjx3             = _mm_add_pd(fjx3,tx);
2066             fjy3             = _mm_add_pd(fjy3,ty);
2067             fjz3             = _mm_add_pd(fjz3,tz);
2068
2069             /**************************
2070              * CALCULATE INTERACTIONS *
2071              **************************/
2072
2073             r21              = _mm_mul_pd(rsq21,rinv21);
2074
2075             /* EWALD ELECTROSTATICS */
2076
2077             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2078             ewrt             = _mm_mul_pd(r21,ewtabscale);
2079             ewitab           = _mm_cvttpd_epi32(ewrt);
2080             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2081             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2082             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2083             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2084
2085             fscal            = felec;
2086
2087             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2088
2089             /* Calculate temporary vectorial force */
2090             tx               = _mm_mul_pd(fscal,dx21);
2091             ty               = _mm_mul_pd(fscal,dy21);
2092             tz               = _mm_mul_pd(fscal,dz21);
2093
2094             /* Update vectorial force */
2095             fix2             = _mm_add_pd(fix2,tx);
2096             fiy2             = _mm_add_pd(fiy2,ty);
2097             fiz2             = _mm_add_pd(fiz2,tz);
2098
2099             fjx1             = _mm_add_pd(fjx1,tx);
2100             fjy1             = _mm_add_pd(fjy1,ty);
2101             fjz1             = _mm_add_pd(fjz1,tz);
2102
2103             /**************************
2104              * CALCULATE INTERACTIONS *
2105              **************************/
2106
2107             r22              = _mm_mul_pd(rsq22,rinv22);
2108
2109             /* EWALD ELECTROSTATICS */
2110
2111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112             ewrt             = _mm_mul_pd(r22,ewtabscale);
2113             ewitab           = _mm_cvttpd_epi32(ewrt);
2114             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2115             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2116             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2117             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2118
2119             fscal            = felec;
2120
2121             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2122
2123             /* Calculate temporary vectorial force */
2124             tx               = _mm_mul_pd(fscal,dx22);
2125             ty               = _mm_mul_pd(fscal,dy22);
2126             tz               = _mm_mul_pd(fscal,dz22);
2127
2128             /* Update vectorial force */
2129             fix2             = _mm_add_pd(fix2,tx);
2130             fiy2             = _mm_add_pd(fiy2,ty);
2131             fiz2             = _mm_add_pd(fiz2,tz);
2132
2133             fjx2             = _mm_add_pd(fjx2,tx);
2134             fjy2             = _mm_add_pd(fjy2,ty);
2135             fjz2             = _mm_add_pd(fjz2,tz);
2136
2137             /**************************
2138              * CALCULATE INTERACTIONS *
2139              **************************/
2140
2141             r23              = _mm_mul_pd(rsq23,rinv23);
2142
2143             /* EWALD ELECTROSTATICS */
2144
2145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2146             ewrt             = _mm_mul_pd(r23,ewtabscale);
2147             ewitab           = _mm_cvttpd_epi32(ewrt);
2148             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2149             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2150             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2151             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2152
2153             fscal            = felec;
2154
2155             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2156
2157             /* Calculate temporary vectorial force */
2158             tx               = _mm_mul_pd(fscal,dx23);
2159             ty               = _mm_mul_pd(fscal,dy23);
2160             tz               = _mm_mul_pd(fscal,dz23);
2161
2162             /* Update vectorial force */
2163             fix2             = _mm_add_pd(fix2,tx);
2164             fiy2             = _mm_add_pd(fiy2,ty);
2165             fiz2             = _mm_add_pd(fiz2,tz);
2166
2167             fjx3             = _mm_add_pd(fjx3,tx);
2168             fjy3             = _mm_add_pd(fjy3,ty);
2169             fjz3             = _mm_add_pd(fjz3,tz);
2170
2171             /**************************
2172              * CALCULATE INTERACTIONS *
2173              **************************/
2174
2175             r31              = _mm_mul_pd(rsq31,rinv31);
2176
2177             /* EWALD ELECTROSTATICS */
2178
2179             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2180             ewrt             = _mm_mul_pd(r31,ewtabscale);
2181             ewitab           = _mm_cvttpd_epi32(ewrt);
2182             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2183             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2184             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2185             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
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,dx31);
2193             ty               = _mm_mul_pd(fscal,dy31);
2194             tz               = _mm_mul_pd(fscal,dz31);
2195
2196             /* Update vectorial force */
2197             fix3             = _mm_add_pd(fix3,tx);
2198             fiy3             = _mm_add_pd(fiy3,ty);
2199             fiz3             = _mm_add_pd(fiz3,tz);
2200
2201             fjx1             = _mm_add_pd(fjx1,tx);
2202             fjy1             = _mm_add_pd(fjy1,ty);
2203             fjz1             = _mm_add_pd(fjz1,tz);
2204
2205             /**************************
2206              * CALCULATE INTERACTIONS *
2207              **************************/
2208
2209             r32              = _mm_mul_pd(rsq32,rinv32);
2210
2211             /* EWALD ELECTROSTATICS */
2212
2213             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2214             ewrt             = _mm_mul_pd(r32,ewtabscale);
2215             ewitab           = _mm_cvttpd_epi32(ewrt);
2216             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2217             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2218             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2219             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2220
2221             fscal            = felec;
2222
2223             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2224
2225             /* Calculate temporary vectorial force */
2226             tx               = _mm_mul_pd(fscal,dx32);
2227             ty               = _mm_mul_pd(fscal,dy32);
2228             tz               = _mm_mul_pd(fscal,dz32);
2229
2230             /* Update vectorial force */
2231             fix3             = _mm_add_pd(fix3,tx);
2232             fiy3             = _mm_add_pd(fiy3,ty);
2233             fiz3             = _mm_add_pd(fiz3,tz);
2234
2235             fjx2             = _mm_add_pd(fjx2,tx);
2236             fjy2             = _mm_add_pd(fjy2,ty);
2237             fjz2             = _mm_add_pd(fjz2,tz);
2238
2239             /**************************
2240              * CALCULATE INTERACTIONS *
2241              **************************/
2242
2243             r33              = _mm_mul_pd(rsq33,rinv33);
2244
2245             /* EWALD ELECTROSTATICS */
2246
2247             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2248             ewrt             = _mm_mul_pd(r33,ewtabscale);
2249             ewitab           = _mm_cvttpd_epi32(ewrt);
2250             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2251             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2252             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2253             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2254
2255             fscal            = felec;
2256
2257             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2258
2259             /* Calculate temporary vectorial force */
2260             tx               = _mm_mul_pd(fscal,dx33);
2261             ty               = _mm_mul_pd(fscal,dy33);
2262             tz               = _mm_mul_pd(fscal,dz33);
2263
2264             /* Update vectorial force */
2265             fix3             = _mm_add_pd(fix3,tx);
2266             fiy3             = _mm_add_pd(fiy3,ty);
2267             fiz3             = _mm_add_pd(fiz3,tz);
2268
2269             fjx3             = _mm_add_pd(fjx3,tx);
2270             fjy3             = _mm_add_pd(fjy3,ty);
2271             fjz3             = _mm_add_pd(fjz3,tz);
2272
2273             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2274
2275             /* Inner loop uses 354 flops */
2276         }
2277
2278         /* End of innermost loop */
2279
2280         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2281                                               f+i_coord_offset,fshift+i_shift_offset);
2282
2283         /* Increment number of inner iterations */
2284         inneriter                  += j_index_end - j_index_start;
2285
2286         /* Outer loop uses 24 flops */
2287     }
2288
2289     /* Increment number of outer iterations */
2290     outeriter        += nri;
2291
2292     /* Update outer/inner flops */
2293
2294     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*354);
2295 }