src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEw_VdwNone_GeomW3W3_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_VdwNone_GeomW3W3_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwNone_GeomW3W3_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              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     int              vdwjidx1A,vdwjidx1B;
  75     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  76     int              vdwjidx2A,vdwjidx2B;
  77     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  78     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  80     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  81     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  83     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  84     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  86     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          ewitab;
  90     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  91     real             *ewtab;
  92     __m128d          dummy_mask,cutoff_mask;
  93     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  94     __m128d          one     = _mm_set1_pd(1.0);
  95     __m128d          two     = _mm_set1_pd(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm_set1_pd(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109
 110     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 113     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 118     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 119     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 120
 121     jq0              = _mm_set1_pd(charge[inr+0]);
 122     jq1              = _mm_set1_pd(charge[inr+1]);
 123     jq2              = _mm_set1_pd(charge[inr+2]);
 124     qq00             = _mm_mul_pd(iq0,jq0);
 125     qq01             = _mm_mul_pd(iq0,jq1);
 126     qq02             = _mm_mul_pd(iq0,jq2);
 127     qq10             = _mm_mul_pd(iq1,jq0);
 128     qq11             = _mm_mul_pd(iq1,jq1);
 129     qq12             = _mm_mul_pd(iq1,jq2);
 130     qq20             = _mm_mul_pd(iq2,jq0);
 131     qq21             = _mm_mul_pd(iq2,jq1);
 132     qq22             = _mm_mul_pd(iq2,jq2);
 133
 134     /* Avoid stupid compiler warnings */
 135     jnrA = jnrB = 0;
 136     j_coord_offsetA = 0;
 137     j_coord_offsetB = 0;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 158                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 159
 160         fix0             = _mm_setzero_pd();
 161         fiy0             = _mm_setzero_pd();
 162         fiz0             = _mm_setzero_pd();
 163         fix1             = _mm_setzero_pd();
 164         fiy1             = _mm_setzero_pd();
 165         fiz1             = _mm_setzero_pd();
 166         fix2             = _mm_setzero_pd();
 167         fiy2             = _mm_setzero_pd();
 168         fiz2             = _mm_setzero_pd();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm_setzero_pd();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             j_coord_offsetA  = DIM*jnrA;
 181             j_coord_offsetB  = DIM*jnrB;
 182
 183             /* load j atom coordinates */
 184             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 185                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 186
 187             /* Calculate displacement vector */
 188             dx00             = _mm_sub_pd(ix0,jx0);
 189             dy00             = _mm_sub_pd(iy0,jy0);
 190             dz00             = _mm_sub_pd(iz0,jz0);
 191             dx01             = _mm_sub_pd(ix0,jx1);
 192             dy01             = _mm_sub_pd(iy0,jy1);
 193             dz01             = _mm_sub_pd(iz0,jz1);
 194             dx02             = _mm_sub_pd(ix0,jx2);
 195             dy02             = _mm_sub_pd(iy0,jy2);
 196             dz02             = _mm_sub_pd(iz0,jz2);
 197             dx10             = _mm_sub_pd(ix1,jx0);
 198             dy10             = _mm_sub_pd(iy1,jy0);
 199             dz10             = _mm_sub_pd(iz1,jz0);
 200             dx11             = _mm_sub_pd(ix1,jx1);
 201             dy11             = _mm_sub_pd(iy1,jy1);
 202             dz11             = _mm_sub_pd(iz1,jz1);
 203             dx12             = _mm_sub_pd(ix1,jx2);
 204             dy12             = _mm_sub_pd(iy1,jy2);
 205             dz12             = _mm_sub_pd(iz1,jz2);
 206             dx20             = _mm_sub_pd(ix2,jx0);
 207             dy20             = _mm_sub_pd(iy2,jy0);
 208             dz20             = _mm_sub_pd(iz2,jz0);
 209             dx21             = _mm_sub_pd(ix2,jx1);
 210             dy21             = _mm_sub_pd(iy2,jy1);
 211             dz21             = _mm_sub_pd(iz2,jz1);
 212             dx22             = _mm_sub_pd(ix2,jx2);
 213             dy22             = _mm_sub_pd(iy2,jy2);
 214             dz22             = _mm_sub_pd(iz2,jz2);
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 218             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 219             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 220             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 221             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 222             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 223             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 224             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 225             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 226
 227             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 228             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 229             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 230             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 231             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 232             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 233             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 234             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 235             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 236
 237             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 238             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 239             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 240             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 241             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 242             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 243             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 244             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 245             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 246
 247             fjx0             = _mm_setzero_pd();
 248             fjy0             = _mm_setzero_pd();
 249             fjz0             = _mm_setzero_pd();
 250             fjx1             = _mm_setzero_pd();
 251             fjy1             = _mm_setzero_pd();
 252             fjz1             = _mm_setzero_pd();
 253             fjx2             = _mm_setzero_pd();
 254             fjy2             = _mm_setzero_pd();
 255             fjz2             = _mm_setzero_pd();
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             r00              = _mm_mul_pd(rsq00,rinv00);
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = _mm_mul_pd(r00,ewtabscale);
 267             ewitab           = _mm_cvttpd_epi32(ewrt);
 268             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 269             ewitab           = _mm_slli_epi32(ewitab,2);
 270             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 271             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 272             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 273             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 274             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 275             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 276             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 277             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 278             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 279             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm_add_pd(velecsum,velec);
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = _mm_mul_pd(fscal,dx00);
 288             ty               = _mm_mul_pd(fscal,dy00);
 289             tz               = _mm_mul_pd(fscal,dz00);
 290
 291             /* Update vectorial force */
 292             fix0             = _mm_add_pd(fix0,tx);
 293             fiy0             = _mm_add_pd(fiy0,ty);
 294             fiz0             = _mm_add_pd(fiz0,tz);
 295
 296             fjx0             = _mm_add_pd(fjx0,tx);
 297             fjy0             = _mm_add_pd(fjy0,ty);
 298             fjz0             = _mm_add_pd(fjz0,tz);
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r01              = _mm_mul_pd(rsq01,rinv01);
 305
 306             /* EWALD ELECTROSTATICS */
 307
 308             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 309             ewrt             = _mm_mul_pd(r01,ewtabscale);
 310             ewitab           = _mm_cvttpd_epi32(ewrt);
 311             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 312             ewitab           = _mm_slli_epi32(ewitab,2);
 313             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 314             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 315             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 316             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 317             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 318             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 319             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 320             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 321             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 322             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velecsum         = _mm_add_pd(velecsum,velec);
 326
 327             fscal            = felec;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = _mm_mul_pd(fscal,dx01);
 331             ty               = _mm_mul_pd(fscal,dy01);
 332             tz               = _mm_mul_pd(fscal,dz01);
 333
 334             /* Update vectorial force */
 335             fix0             = _mm_add_pd(fix0,tx);
 336             fiy0             = _mm_add_pd(fiy0,ty);
 337             fiz0             = _mm_add_pd(fiz0,tz);
 338
 339             fjx1             = _mm_add_pd(fjx1,tx);
 340             fjy1             = _mm_add_pd(fjy1,ty);
 341             fjz1             = _mm_add_pd(fjz1,tz);
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r02              = _mm_mul_pd(rsq02,rinv02);
 348
 349             /* EWALD ELECTROSTATICS */
 350
 351             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 352             ewrt             = _mm_mul_pd(r02,ewtabscale);
 353             ewitab           = _mm_cvttpd_epi32(ewrt);
 354             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 355             ewitab           = _mm_slli_epi32(ewitab,2);
 356             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 357             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 358             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 359             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 360             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 361             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 362             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 363             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 364             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 365             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 366
 367             /* Update potential sum for this i atom from the interaction with this j atom. */
 368             velecsum         = _mm_add_pd(velecsum,velec);
 369
 370             fscal            = felec;
 371
 372             /* Calculate temporary vectorial force */
 373             tx               = _mm_mul_pd(fscal,dx02);
 374             ty               = _mm_mul_pd(fscal,dy02);
 375             tz               = _mm_mul_pd(fscal,dz02);
 376
 377             /* Update vectorial force */
 378             fix0             = _mm_add_pd(fix0,tx);
 379             fiy0             = _mm_add_pd(fiy0,ty);
 380             fiz0             = _mm_add_pd(fiz0,tz);
 381
 382             fjx2             = _mm_add_pd(fjx2,tx);
 383             fjy2             = _mm_add_pd(fjy2,ty);
 384             fjz2             = _mm_add_pd(fjz2,tz);
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             r10              = _mm_mul_pd(rsq10,rinv10);
 391
 392             /* EWALD ELECTROSTATICS */
 393
 394             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 395             ewrt             = _mm_mul_pd(r10,ewtabscale);
 396             ewitab           = _mm_cvttpd_epi32(ewrt);
 397             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 398             ewitab           = _mm_slli_epi32(ewitab,2);
 399             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 400             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 401             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 402             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 403             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 404             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 405             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 406             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 407             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 408             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 409
 410             /* Update potential sum for this i atom from the interaction with this j atom. */
 411             velecsum         = _mm_add_pd(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             /* Calculate temporary vectorial force */
 416             tx               = _mm_mul_pd(fscal,dx10);
 417             ty               = _mm_mul_pd(fscal,dy10);
 418             tz               = _mm_mul_pd(fscal,dz10);
 419
 420             /* Update vectorial force */
 421             fix1             = _mm_add_pd(fix1,tx);
 422             fiy1             = _mm_add_pd(fiy1,ty);
 423             fiz1             = _mm_add_pd(fiz1,tz);
 424
 425             fjx0             = _mm_add_pd(fjx0,tx);
 426             fjy0             = _mm_add_pd(fjy0,ty);
 427             fjz0             = _mm_add_pd(fjz0,tz);
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             r11              = _mm_mul_pd(rsq11,rinv11);
 434
 435             /* EWALD ELECTROSTATICS */
 436
 437             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 438             ewrt             = _mm_mul_pd(r11,ewtabscale);
 439             ewitab           = _mm_cvttpd_epi32(ewrt);
 440             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 441             ewitab           = _mm_slli_epi32(ewitab,2);
 442             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 443             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 444             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 445             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 446             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 447             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 448             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 449             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 450             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 451             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velecsum         = _mm_add_pd(velecsum,velec);
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = _mm_mul_pd(fscal,dx11);
 460             ty               = _mm_mul_pd(fscal,dy11);
 461             tz               = _mm_mul_pd(fscal,dz11);
 462
 463             /* Update vectorial force */
 464             fix1             = _mm_add_pd(fix1,tx);
 465             fiy1             = _mm_add_pd(fiy1,ty);
 466             fiz1             = _mm_add_pd(fiz1,tz);
 467
 468             fjx1             = _mm_add_pd(fjx1,tx);
 469             fjy1             = _mm_add_pd(fjy1,ty);
 470             fjz1             = _mm_add_pd(fjz1,tz);
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             r12              = _mm_mul_pd(rsq12,rinv12);
 477
 478             /* EWALD ELECTROSTATICS */
 479
 480             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 481             ewrt             = _mm_mul_pd(r12,ewtabscale);
 482             ewitab           = _mm_cvttpd_epi32(ewrt);
 483             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 484             ewitab           = _mm_slli_epi32(ewitab,2);
 485             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 486             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 487             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 488             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 489             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 490             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 491             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 492             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 493             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 494             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velecsum         = _mm_add_pd(velecsum,velec);
 498
 499             fscal            = felec;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = _mm_mul_pd(fscal,dx12);
 503             ty               = _mm_mul_pd(fscal,dy12);
 504             tz               = _mm_mul_pd(fscal,dz12);
 505
 506             /* Update vectorial force */
 507             fix1             = _mm_add_pd(fix1,tx);
 508             fiy1             = _mm_add_pd(fiy1,ty);
 509             fiz1             = _mm_add_pd(fiz1,tz);
 510
 511             fjx2             = _mm_add_pd(fjx2,tx);
 512             fjy2             = _mm_add_pd(fjy2,ty);
 513             fjz2             = _mm_add_pd(fjz2,tz);
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             r20              = _mm_mul_pd(rsq20,rinv20);
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = _mm_mul_pd(r20,ewtabscale);
 525             ewitab           = _mm_cvttpd_epi32(ewrt);
 526             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 527             ewitab           = _mm_slli_epi32(ewitab,2);
 528             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 529             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 530             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 531             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 532             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 533             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 534             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 535             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 536             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 537             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 538
 539             /* Update potential sum for this i atom from the interaction with this j atom. */
 540             velecsum         = _mm_add_pd(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm_mul_pd(fscal,dx20);
 546             ty               = _mm_mul_pd(fscal,dy20);
 547             tz               = _mm_mul_pd(fscal,dz20);
 548
 549             /* Update vectorial force */
 550             fix2             = _mm_add_pd(fix2,tx);
 551             fiy2             = _mm_add_pd(fiy2,ty);
 552             fiz2             = _mm_add_pd(fiz2,tz);
 553
 554             fjx0             = _mm_add_pd(fjx0,tx);
 555             fjy0             = _mm_add_pd(fjy0,ty);
 556             fjz0             = _mm_add_pd(fjz0,tz);
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             r21              = _mm_mul_pd(rsq21,rinv21);
 563
 564             /* EWALD ELECTROSTATICS */
 565
 566             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 567             ewrt             = _mm_mul_pd(r21,ewtabscale);
 568             ewitab           = _mm_cvttpd_epi32(ewrt);
 569             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 570             ewitab           = _mm_slli_epi32(ewitab,2);
 571             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 572             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 573             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 574             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 575             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 576             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 577             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 578             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 579             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 580             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 581
 582             /* Update potential sum for this i atom from the interaction with this j atom. */
 583             velecsum         = _mm_add_pd(velecsum,velec);
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = _mm_mul_pd(fscal,dx21);
 589             ty               = _mm_mul_pd(fscal,dy21);
 590             tz               = _mm_mul_pd(fscal,dz21);
 591
 592             /* Update vectorial force */
 593             fix2             = _mm_add_pd(fix2,tx);
 594             fiy2             = _mm_add_pd(fiy2,ty);
 595             fiz2             = _mm_add_pd(fiz2,tz);
 596
 597             fjx1             = _mm_add_pd(fjx1,tx);
 598             fjy1             = _mm_add_pd(fjy1,ty);
 599             fjz1             = _mm_add_pd(fjz1,tz);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r22              = _mm_mul_pd(rsq22,rinv22);
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 610             ewrt             = _mm_mul_pd(r22,ewtabscale);
 611             ewitab           = _mm_cvttpd_epi32(ewrt);
 612             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 613             ewitab           = _mm_slli_epi32(ewitab,2);
 614             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 615             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 616             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 617             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 618             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 619             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 620             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 621             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 622             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 623             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             velecsum         = _mm_add_pd(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = _mm_mul_pd(fscal,dx22);
 632             ty               = _mm_mul_pd(fscal,dy22);
 633             tz               = _mm_mul_pd(fscal,dz22);
 634
 635             /* Update vectorial force */
 636             fix2             = _mm_add_pd(fix2,tx);
 637             fiy2             = _mm_add_pd(fiy2,ty);
 638             fiz2             = _mm_add_pd(fiz2,tz);
 639
 640             fjx2             = _mm_add_pd(fjx2,tx);
 641             fjy2             = _mm_add_pd(fjy2,ty);
 642             fjz2             = _mm_add_pd(fjz2,tz);
 643
 644             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 645
 646             /* Inner loop uses 369 flops */
 647         }
 648
 649         if(jidx<j_index_end)
 650         {
 651
 652             jnrA             = jjnr[jidx];
 653             j_coord_offsetA  = DIM*jnrA;
 654
 655             /* load j atom coordinates */
 656             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 657                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 658
 659             /* Calculate displacement vector */
 660             dx00             = _mm_sub_pd(ix0,jx0);
 661             dy00             = _mm_sub_pd(iy0,jy0);
 662             dz00             = _mm_sub_pd(iz0,jz0);
 663             dx01             = _mm_sub_pd(ix0,jx1);
 664             dy01             = _mm_sub_pd(iy0,jy1);
 665             dz01             = _mm_sub_pd(iz0,jz1);
 666             dx02             = _mm_sub_pd(ix0,jx2);
 667             dy02             = _mm_sub_pd(iy0,jy2);
 668             dz02             = _mm_sub_pd(iz0,jz2);
 669             dx10             = _mm_sub_pd(ix1,jx0);
 670             dy10             = _mm_sub_pd(iy1,jy0);
 671             dz10             = _mm_sub_pd(iz1,jz0);
 672             dx11             = _mm_sub_pd(ix1,jx1);
 673             dy11             = _mm_sub_pd(iy1,jy1);
 674             dz11             = _mm_sub_pd(iz1,jz1);
 675             dx12             = _mm_sub_pd(ix1,jx2);
 676             dy12             = _mm_sub_pd(iy1,jy2);
 677             dz12             = _mm_sub_pd(iz1,jz2);
 678             dx20             = _mm_sub_pd(ix2,jx0);
 679             dy20             = _mm_sub_pd(iy2,jy0);
 680             dz20             = _mm_sub_pd(iz2,jz0);
 681             dx21             = _mm_sub_pd(ix2,jx1);
 682             dy21             = _mm_sub_pd(iy2,jy1);
 683             dz21             = _mm_sub_pd(iz2,jz1);
 684             dx22             = _mm_sub_pd(ix2,jx2);
 685             dy22             = _mm_sub_pd(iy2,jy2);
 686             dz22             = _mm_sub_pd(iz2,jz2);
 687
 688             /* Calculate squared distance and things based on it */
 689             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 690             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 691             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 692             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 693             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 694             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 695             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 696             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 697             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 698
 699             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 700             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 701             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 702             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 703             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 704             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 705             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 706             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 707             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 708
 709             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 710             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 711             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 712             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 713             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 714             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 715             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 716             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 717             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 718
 719             fjx0             = _mm_setzero_pd();
 720             fjy0             = _mm_setzero_pd();
 721             fjz0             = _mm_setzero_pd();
 722             fjx1             = _mm_setzero_pd();
 723             fjy1             = _mm_setzero_pd();
 724             fjz1             = _mm_setzero_pd();
 725             fjx2             = _mm_setzero_pd();
 726             fjy2             = _mm_setzero_pd();
 727             fjz2             = _mm_setzero_pd();
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             r00              = _mm_mul_pd(rsq00,rinv00);
 734
 735             /* EWALD ELECTROSTATICS */
 736
 737             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 738             ewrt             = _mm_mul_pd(r00,ewtabscale);
 739             ewitab           = _mm_cvttpd_epi32(ewrt);
 740             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 741             ewitab           = _mm_slli_epi32(ewitab,2);
 742             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 743             ewtabD           = _mm_setzero_pd();
 744             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 745             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 746             ewtabFn          = _mm_setzero_pd();
 747             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 748             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 749             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 750             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 751             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 752
 753             /* Update potential sum for this i atom from the interaction with this j atom. */
 754             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 755             velecsum         = _mm_add_pd(velecsum,velec);
 756
 757             fscal            = felec;
 758
 759             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 760
 761             /* Calculate temporary vectorial force */
 762             tx               = _mm_mul_pd(fscal,dx00);
 763             ty               = _mm_mul_pd(fscal,dy00);
 764             tz               = _mm_mul_pd(fscal,dz00);
 765
 766             /* Update vectorial force */
 767             fix0             = _mm_add_pd(fix0,tx);
 768             fiy0             = _mm_add_pd(fiy0,ty);
 769             fiz0             = _mm_add_pd(fiz0,tz);
 770
 771             fjx0             = _mm_add_pd(fjx0,tx);
 772             fjy0             = _mm_add_pd(fjy0,ty);
 773             fjz0             = _mm_add_pd(fjz0,tz);
 774
 775             /**************************
 776              * CALCULATE INTERACTIONS *
 777              **************************/
 778
 779             r01              = _mm_mul_pd(rsq01,rinv01);
 780
 781             /* EWALD ELECTROSTATICS */
 782
 783             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 784             ewrt             = _mm_mul_pd(r01,ewtabscale);
 785             ewitab           = _mm_cvttpd_epi32(ewrt);
 786             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 787             ewitab           = _mm_slli_epi32(ewitab,2);
 788             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 789             ewtabD           = _mm_setzero_pd();
 790             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 791             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 792             ewtabFn          = _mm_setzero_pd();
 793             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 794             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 795             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 796             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 797             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 801             velecsum         = _mm_add_pd(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 806
 807             /* Calculate temporary vectorial force */
 808             tx               = _mm_mul_pd(fscal,dx01);
 809             ty               = _mm_mul_pd(fscal,dy01);
 810             tz               = _mm_mul_pd(fscal,dz01);
 811
 812             /* Update vectorial force */
 813             fix0             = _mm_add_pd(fix0,tx);
 814             fiy0             = _mm_add_pd(fiy0,ty);
 815             fiz0             = _mm_add_pd(fiz0,tz);
 816
 817             fjx1             = _mm_add_pd(fjx1,tx);
 818             fjy1             = _mm_add_pd(fjy1,ty);
 819             fjz1             = _mm_add_pd(fjz1,tz);
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             r02              = _mm_mul_pd(rsq02,rinv02);
 826
 827             /* EWALD ELECTROSTATICS */
 828
 829             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 830             ewrt             = _mm_mul_pd(r02,ewtabscale);
 831             ewitab           = _mm_cvttpd_epi32(ewrt);
 832             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 833             ewitab           = _mm_slli_epi32(ewitab,2);
 834             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 835             ewtabD           = _mm_setzero_pd();
 836             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 837             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 838             ewtabFn          = _mm_setzero_pd();
 839             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 840             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 841             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 842             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 843             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 844
 845             /* Update potential sum for this i atom from the interaction with this j atom. */
 846             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 847             velecsum         = _mm_add_pd(velecsum,velec);
 848
 849             fscal            = felec;
 850
 851             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = _mm_mul_pd(fscal,dx02);
 855             ty               = _mm_mul_pd(fscal,dy02);
 856             tz               = _mm_mul_pd(fscal,dz02);
 857
 858             /* Update vectorial force */
 859             fix0             = _mm_add_pd(fix0,tx);
 860             fiy0             = _mm_add_pd(fiy0,ty);
 861             fiz0             = _mm_add_pd(fiz0,tz);
 862
 863             fjx2             = _mm_add_pd(fjx2,tx);
 864             fjy2             = _mm_add_pd(fjy2,ty);
 865             fjz2             = _mm_add_pd(fjz2,tz);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             r10              = _mm_mul_pd(rsq10,rinv10);
 872
 873             /* EWALD ELECTROSTATICS */
 874
 875             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 876             ewrt             = _mm_mul_pd(r10,ewtabscale);
 877             ewitab           = _mm_cvttpd_epi32(ewrt);
 878             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 879             ewitab           = _mm_slli_epi32(ewitab,2);
 880             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 881             ewtabD           = _mm_setzero_pd();
 882             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 883             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 884             ewtabFn          = _mm_setzero_pd();
 885             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 886             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 887             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 888             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 889             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 890
 891             /* Update potential sum for this i atom from the interaction with this j atom. */
 892             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 893             velecsum         = _mm_add_pd(velecsum,velec);
 894
 895             fscal            = felec;
 896
 897             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = _mm_mul_pd(fscal,dx10);
 901             ty               = _mm_mul_pd(fscal,dy10);
 902             tz               = _mm_mul_pd(fscal,dz10);
 903
 904             /* Update vectorial force */
 905             fix1             = _mm_add_pd(fix1,tx);
 906             fiy1             = _mm_add_pd(fiy1,ty);
 907             fiz1             = _mm_add_pd(fiz1,tz);
 908
 909             fjx0             = _mm_add_pd(fjx0,tx);
 910             fjy0             = _mm_add_pd(fjy0,ty);
 911             fjz0             = _mm_add_pd(fjz0,tz);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             r11              = _mm_mul_pd(rsq11,rinv11);
 918
 919             /* EWALD ELECTROSTATICS */
 920
 921             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 922             ewrt             = _mm_mul_pd(r11,ewtabscale);
 923             ewitab           = _mm_cvttpd_epi32(ewrt);
 924             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 925             ewitab           = _mm_slli_epi32(ewitab,2);
 926             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 927             ewtabD           = _mm_setzero_pd();
 928             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 929             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 930             ewtabFn          = _mm_setzero_pd();
 931             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 932             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 933             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 934             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 935             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 936
 937             /* Update potential sum for this i atom from the interaction with this j atom. */
 938             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 939             velecsum         = _mm_add_pd(velecsum,velec);
 940
 941             fscal            = felec;
 942
 943             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = _mm_mul_pd(fscal,dx11);
 947             ty               = _mm_mul_pd(fscal,dy11);
 948             tz               = _mm_mul_pd(fscal,dz11);
 949
 950             /* Update vectorial force */
 951             fix1             = _mm_add_pd(fix1,tx);
 952             fiy1             = _mm_add_pd(fiy1,ty);
 953             fiz1             = _mm_add_pd(fiz1,tz);
 954
 955             fjx1             = _mm_add_pd(fjx1,tx);
 956             fjy1             = _mm_add_pd(fjy1,ty);
 957             fjz1             = _mm_add_pd(fjz1,tz);
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r12              = _mm_mul_pd(rsq12,rinv12);
 964
 965             /* EWALD ELECTROSTATICS */
 966
 967             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 968             ewrt             = _mm_mul_pd(r12,ewtabscale);
 969             ewitab           = _mm_cvttpd_epi32(ewrt);
 970             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 971             ewitab           = _mm_slli_epi32(ewitab,2);
 972             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 973             ewtabD           = _mm_setzero_pd();
 974             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 975             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 976             ewtabFn          = _mm_setzero_pd();
 977             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 978             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 979             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 980             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 981             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 982
 983             /* Update potential sum for this i atom from the interaction with this j atom. */
 984             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 985             velecsum         = _mm_add_pd(velecsum,velec);
 986
 987             fscal            = felec;
 988
 989             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = _mm_mul_pd(fscal,dx12);
 993             ty               = _mm_mul_pd(fscal,dy12);
 994             tz               = _mm_mul_pd(fscal,dz12);
 995
 996             /* Update vectorial force */
 997             fix1             = _mm_add_pd(fix1,tx);
 998             fiy1             = _mm_add_pd(fiy1,ty);
 999             fiz1             = _mm_add_pd(fiz1,tz);
1000
1001             fjx2             = _mm_add_pd(fjx2,tx);
1002             fjy2             = _mm_add_pd(fjy2,ty);
1003             fjz2             = _mm_add_pd(fjz2,tz);
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             r20              = _mm_mul_pd(rsq20,rinv20);
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = _mm_mul_pd(r20,ewtabscale);
1015             ewitab           = _mm_cvttpd_epi32(ewrt);
1016             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1017             ewitab           = _mm_slli_epi32(ewitab,2);
1018             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1019             ewtabD           = _mm_setzero_pd();
1020             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1021             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1022             ewtabFn          = _mm_setzero_pd();
1023             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1024             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1025             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1026             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1027             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1028
1029             /* Update potential sum for this i atom from the interaction with this j atom. */
1030             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1031             velecsum         = _mm_add_pd(velecsum,velec);
1032
1033             fscal            = felec;
1034
1035             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1036
1037             /* Calculate temporary vectorial force */
1038             tx               = _mm_mul_pd(fscal,dx20);
1039             ty               = _mm_mul_pd(fscal,dy20);
1040             tz               = _mm_mul_pd(fscal,dz20);
1041
1042             /* Update vectorial force */
1043             fix2             = _mm_add_pd(fix2,tx);
1044             fiy2             = _mm_add_pd(fiy2,ty);
1045             fiz2             = _mm_add_pd(fiz2,tz);
1046
1047             fjx0             = _mm_add_pd(fjx0,tx);
1048             fjy0             = _mm_add_pd(fjy0,ty);
1049             fjz0             = _mm_add_pd(fjz0,tz);
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             r21              = _mm_mul_pd(rsq21,rinv21);
1056
1057             /* EWALD ELECTROSTATICS */
1058
1059             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060             ewrt             = _mm_mul_pd(r21,ewtabscale);
1061             ewitab           = _mm_cvttpd_epi32(ewrt);
1062             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1063             ewitab           = _mm_slli_epi32(ewitab,2);
1064             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1065             ewtabD           = _mm_setzero_pd();
1066             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1067             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1068             ewtabFn          = _mm_setzero_pd();
1069             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1070             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1071             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1072             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1073             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1074
1075             /* Update potential sum for this i atom from the interaction with this j atom. */
1076             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1077             velecsum         = _mm_add_pd(velecsum,velec);
1078
1079             fscal            = felec;
1080
1081             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1082
1083             /* Calculate temporary vectorial force */
1084             tx               = _mm_mul_pd(fscal,dx21);
1085             ty               = _mm_mul_pd(fscal,dy21);
1086             tz               = _mm_mul_pd(fscal,dz21);
1087
1088             /* Update vectorial force */
1089             fix2             = _mm_add_pd(fix2,tx);
1090             fiy2             = _mm_add_pd(fiy2,ty);
1091             fiz2             = _mm_add_pd(fiz2,tz);
1092
1093             fjx1             = _mm_add_pd(fjx1,tx);
1094             fjy1             = _mm_add_pd(fjy1,ty);
1095             fjz1             = _mm_add_pd(fjz1,tz);
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             r22              = _mm_mul_pd(rsq22,rinv22);
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = _mm_mul_pd(r22,ewtabscale);
1107             ewitab           = _mm_cvttpd_epi32(ewrt);
1108             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1109             ewitab           = _mm_slli_epi32(ewitab,2);
1110             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1111             ewtabD           = _mm_setzero_pd();
1112             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1113             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1114             ewtabFn          = _mm_setzero_pd();
1115             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1116             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1117             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1118             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1119             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1120
1121             /* Update potential sum for this i atom from the interaction with this j atom. */
1122             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1123             velecsum         = _mm_add_pd(velecsum,velec);
1124
1125             fscal            = felec;
1126
1127             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128
1129             /* Calculate temporary vectorial force */
1130             tx               = _mm_mul_pd(fscal,dx22);
1131             ty               = _mm_mul_pd(fscal,dy22);
1132             tz               = _mm_mul_pd(fscal,dz22);
1133
1134             /* Update vectorial force */
1135             fix2             = _mm_add_pd(fix2,tx);
1136             fiy2             = _mm_add_pd(fiy2,ty);
1137             fiz2             = _mm_add_pd(fiz2,tz);
1138
1139             fjx2             = _mm_add_pd(fjx2,tx);
1140             fjy2             = _mm_add_pd(fjy2,ty);
1141             fjz2             = _mm_add_pd(fjz2,tz);
1142
1143             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1144
1145             /* Inner loop uses 369 flops */
1146         }
1147
1148         /* End of innermost loop */
1149
1150         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1151                                               f+i_coord_offset,fshift+i_shift_offset);
1152
1153         ggid                        = gid[iidx];
1154         /* Update potential energies */
1155         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1156
1157         /* Increment number of inner iterations */
1158         inneriter                  += j_index_end - j_index_start;
1159
1160         /* Outer loop uses 19 flops */
1161     }
1162
1163     /* Increment number of outer iterations */
1164     outeriter        += nri;
1165
1166     /* Update outer/inner flops */
1167
1168     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*369);
1169 }
1170 /*
1171  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_double
1172  * Electrostatics interaction: Ewald
1173  * VdW interaction:            None
1174  * Geometry:                   Water3-Water3
1175  * Calculate force/pot:        Force
1176  */
1177 void
1178 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_double
1179                     (t_nblist * gmx_restrict                nlist,
1180                      rvec * gmx_restrict                    xx,
1181                      rvec * gmx_restrict                    ff,
1182                      t_forcerec * gmx_restrict              fr,
1183                      t_mdatoms * gmx_restrict               mdatoms,
1184                      nb_kernel_data_t * gmx_restrict        kernel_data,
1185                      t_nrnb * gmx_restrict                  nrnb)
1186 {
1187     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1188      * just 0 for non-waters.
1189      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1190      * jnr indices corresponding to data put in the four positions in the SIMD register.
1191      */
1192     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1193     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1194     int              jnrA,jnrB;
1195     int              j_coord_offsetA,j_coord_offsetB;
1196     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1197     real             rcutoff_scalar;
1198     real             *shiftvec,*fshift,*x,*f;
1199     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1200     int              vdwioffset0;
1201     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1202     int              vdwioffset1;
1203     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1204     int              vdwioffset2;
1205     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1206     int              vdwjidx0A,vdwjidx0B;
1207     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1208     int              vdwjidx1A,vdwjidx1B;
1209     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1210     int              vdwjidx2A,vdwjidx2B;
1211     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1212     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1213     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1214     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1215     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1216     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1217     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1218     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1219     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1220     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1221     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1222     real             *charge;
1223     __m128i          ewitab;
1224     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1225     real             *ewtab;
1226     __m128d          dummy_mask,cutoff_mask;
1227     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1228     __m128d          one     = _mm_set1_pd(1.0);
1229     __m128d          two     = _mm_set1_pd(2.0);
1230     x                = xx[0];
1231     f                = ff[0];
1232
1233     nri              = nlist->nri;
1234     iinr             = nlist->iinr;
1235     jindex           = nlist->jindex;
1236     jjnr             = nlist->jjnr;
1237     shiftidx         = nlist->shift;
1238     gid              = nlist->gid;
1239     shiftvec         = fr->shift_vec[0];
1240     fshift           = fr->fshift[0];
1241     facel            = _mm_set1_pd(fr->epsfac);
1242     charge           = mdatoms->chargeA;
1243
1244     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1245     ewtab            = fr->ic->tabq_coul_F;
1246     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1247     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1248
1249     /* Setup water-specific parameters */
1250     inr              = nlist->iinr[0];
1251     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1252     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1253     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1254
1255     jq0              = _mm_set1_pd(charge[inr+0]);
1256     jq1              = _mm_set1_pd(charge[inr+1]);
1257     jq2              = _mm_set1_pd(charge[inr+2]);
1258     qq00             = _mm_mul_pd(iq0,jq0);
1259     qq01             = _mm_mul_pd(iq0,jq1);
1260     qq02             = _mm_mul_pd(iq0,jq2);
1261     qq10             = _mm_mul_pd(iq1,jq0);
1262     qq11             = _mm_mul_pd(iq1,jq1);
1263     qq12             = _mm_mul_pd(iq1,jq2);
1264     qq20             = _mm_mul_pd(iq2,jq0);
1265     qq21             = _mm_mul_pd(iq2,jq1);
1266     qq22             = _mm_mul_pd(iq2,jq2);
1267
1268     /* Avoid stupid compiler warnings */
1269     jnrA = jnrB = 0;
1270     j_coord_offsetA = 0;
1271     j_coord_offsetB = 0;
1272
1273     outeriter        = 0;
1274     inneriter        = 0;
1275
1276     /* Start outer loop over neighborlists */
1277     for(iidx=0; iidx<nri; iidx++)
1278     {
1279         /* Load shift vector for this list */
1280         i_shift_offset   = DIM*shiftidx[iidx];
1281
1282         /* Load limits for loop over neighbors */
1283         j_index_start    = jindex[iidx];
1284         j_index_end      = jindex[iidx+1];
1285
1286         /* Get outer coordinate index */
1287         inr              = iinr[iidx];
1288         i_coord_offset   = DIM*inr;
1289
1290         /* Load i particle coords and add shift vector */
1291         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1292                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1293
1294         fix0             = _mm_setzero_pd();
1295         fiy0             = _mm_setzero_pd();
1296         fiz0             = _mm_setzero_pd();
1297         fix1             = _mm_setzero_pd();
1298         fiy1             = _mm_setzero_pd();
1299         fiz1             = _mm_setzero_pd();
1300         fix2             = _mm_setzero_pd();
1301         fiy2             = _mm_setzero_pd();
1302         fiz2             = _mm_setzero_pd();
1303
1304         /* Start inner kernel loop */
1305         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1306         {
1307
1308             /* Get j neighbor index, and coordinate index */
1309             jnrA             = jjnr[jidx];
1310             jnrB             = jjnr[jidx+1];
1311             j_coord_offsetA  = DIM*jnrA;
1312             j_coord_offsetB  = DIM*jnrB;
1313
1314             /* load j atom coordinates */
1315             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1316                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1317
1318             /* Calculate displacement vector */
1319             dx00             = _mm_sub_pd(ix0,jx0);
1320             dy00             = _mm_sub_pd(iy0,jy0);
1321             dz00             = _mm_sub_pd(iz0,jz0);
1322             dx01             = _mm_sub_pd(ix0,jx1);
1323             dy01             = _mm_sub_pd(iy0,jy1);
1324             dz01             = _mm_sub_pd(iz0,jz1);
1325             dx02             = _mm_sub_pd(ix0,jx2);
1326             dy02             = _mm_sub_pd(iy0,jy2);
1327             dz02             = _mm_sub_pd(iz0,jz2);
1328             dx10             = _mm_sub_pd(ix1,jx0);
1329             dy10             = _mm_sub_pd(iy1,jy0);
1330             dz10             = _mm_sub_pd(iz1,jz0);
1331             dx11             = _mm_sub_pd(ix1,jx1);
1332             dy11             = _mm_sub_pd(iy1,jy1);
1333             dz11             = _mm_sub_pd(iz1,jz1);
1334             dx12             = _mm_sub_pd(ix1,jx2);
1335             dy12             = _mm_sub_pd(iy1,jy2);
1336             dz12             = _mm_sub_pd(iz1,jz2);
1337             dx20             = _mm_sub_pd(ix2,jx0);
1338             dy20             = _mm_sub_pd(iy2,jy0);
1339             dz20             = _mm_sub_pd(iz2,jz0);
1340             dx21             = _mm_sub_pd(ix2,jx1);
1341             dy21             = _mm_sub_pd(iy2,jy1);
1342             dz21             = _mm_sub_pd(iz2,jz1);
1343             dx22             = _mm_sub_pd(ix2,jx2);
1344             dy22             = _mm_sub_pd(iy2,jy2);
1345             dz22             = _mm_sub_pd(iz2,jz2);
1346
1347             /* Calculate squared distance and things based on it */
1348             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1349             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1350             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1351             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1352             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1353             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1354             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1355             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1356             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1357
1358             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1359             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1360             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1361             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1362             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1363             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1364             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1365             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1366             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1367
1368             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1369             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1370             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1371             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1372             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1373             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1374             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1375             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1376             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1377
1378             fjx0             = _mm_setzero_pd();
1379             fjy0             = _mm_setzero_pd();
1380             fjz0             = _mm_setzero_pd();
1381             fjx1             = _mm_setzero_pd();
1382             fjy1             = _mm_setzero_pd();
1383             fjz1             = _mm_setzero_pd();
1384             fjx2             = _mm_setzero_pd();
1385             fjy2             = _mm_setzero_pd();
1386             fjz2             = _mm_setzero_pd();
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             r00              = _mm_mul_pd(rsq00,rinv00);
1393
1394             /* EWALD ELECTROSTATICS */
1395
1396             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1397             ewrt             = _mm_mul_pd(r00,ewtabscale);
1398             ewitab           = _mm_cvttpd_epi32(ewrt);
1399             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1400             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1401                                          &ewtabF,&ewtabFn);
1402             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1403             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1404
1405             fscal            = felec;
1406
1407             /* Calculate temporary vectorial force */
1408             tx               = _mm_mul_pd(fscal,dx00);
1409             ty               = _mm_mul_pd(fscal,dy00);
1410             tz               = _mm_mul_pd(fscal,dz00);
1411
1412             /* Update vectorial force */
1413             fix0             = _mm_add_pd(fix0,tx);
1414             fiy0             = _mm_add_pd(fiy0,ty);
1415             fiz0             = _mm_add_pd(fiz0,tz);
1416
1417             fjx0             = _mm_add_pd(fjx0,tx);
1418             fjy0             = _mm_add_pd(fjy0,ty);
1419             fjz0             = _mm_add_pd(fjz0,tz);
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             r01              = _mm_mul_pd(rsq01,rinv01);
1426
1427             /* EWALD ELECTROSTATICS */
1428
1429             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1430             ewrt             = _mm_mul_pd(r01,ewtabscale);
1431             ewitab           = _mm_cvttpd_epi32(ewrt);
1432             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1433             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1434                                          &ewtabF,&ewtabFn);
1435             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1436             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1437
1438             fscal            = felec;
1439
1440             /* Calculate temporary vectorial force */
1441             tx               = _mm_mul_pd(fscal,dx01);
1442             ty               = _mm_mul_pd(fscal,dy01);
1443             tz               = _mm_mul_pd(fscal,dz01);
1444
1445             /* Update vectorial force */
1446             fix0             = _mm_add_pd(fix0,tx);
1447             fiy0             = _mm_add_pd(fiy0,ty);
1448             fiz0             = _mm_add_pd(fiz0,tz);
1449
1450             fjx1             = _mm_add_pd(fjx1,tx);
1451             fjy1             = _mm_add_pd(fjy1,ty);
1452             fjz1             = _mm_add_pd(fjz1,tz);
1453
1454             /**************************
1455              * CALCULATE INTERACTIONS *
1456              **************************/
1457
1458             r02              = _mm_mul_pd(rsq02,rinv02);
1459
1460             /* EWALD ELECTROSTATICS */
1461
1462             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1463             ewrt             = _mm_mul_pd(r02,ewtabscale);
1464             ewitab           = _mm_cvttpd_epi32(ewrt);
1465             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1466             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1467                                          &ewtabF,&ewtabFn);
1468             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1469             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1470
1471             fscal            = felec;
1472
1473             /* Calculate temporary vectorial force */
1474             tx               = _mm_mul_pd(fscal,dx02);
1475             ty               = _mm_mul_pd(fscal,dy02);
1476             tz               = _mm_mul_pd(fscal,dz02);
1477
1478             /* Update vectorial force */
1479             fix0             = _mm_add_pd(fix0,tx);
1480             fiy0             = _mm_add_pd(fiy0,ty);
1481             fiz0             = _mm_add_pd(fiz0,tz);
1482
1483             fjx2             = _mm_add_pd(fjx2,tx);
1484             fjy2             = _mm_add_pd(fjy2,ty);
1485             fjz2             = _mm_add_pd(fjz2,tz);
1486
1487             /**************************
1488              * CALCULATE INTERACTIONS *
1489              **************************/
1490
1491             r10              = _mm_mul_pd(rsq10,rinv10);
1492
1493             /* EWALD ELECTROSTATICS */
1494
1495             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1496             ewrt             = _mm_mul_pd(r10,ewtabscale);
1497             ewitab           = _mm_cvttpd_epi32(ewrt);
1498             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1499             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1500                                          &ewtabF,&ewtabFn);
1501             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1502             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1503
1504             fscal            = felec;
1505
1506             /* Calculate temporary vectorial force */
1507             tx               = _mm_mul_pd(fscal,dx10);
1508             ty               = _mm_mul_pd(fscal,dy10);
1509             tz               = _mm_mul_pd(fscal,dz10);
1510
1511             /* Update vectorial force */
1512             fix1             = _mm_add_pd(fix1,tx);
1513             fiy1             = _mm_add_pd(fiy1,ty);
1514             fiz1             = _mm_add_pd(fiz1,tz);
1515
1516             fjx0             = _mm_add_pd(fjx0,tx);
1517             fjy0             = _mm_add_pd(fjy0,ty);
1518             fjz0             = _mm_add_pd(fjz0,tz);
1519
1520             /**************************
1521              * CALCULATE INTERACTIONS *
1522              **************************/
1523
1524             r11              = _mm_mul_pd(rsq11,rinv11);
1525
1526             /* EWALD ELECTROSTATICS */
1527
1528             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1529             ewrt             = _mm_mul_pd(r11,ewtabscale);
1530             ewitab           = _mm_cvttpd_epi32(ewrt);
1531             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1532             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1533                                          &ewtabF,&ewtabFn);
1534             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1535             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1536
1537             fscal            = felec;
1538
1539             /* Calculate temporary vectorial force */
1540             tx               = _mm_mul_pd(fscal,dx11);
1541             ty               = _mm_mul_pd(fscal,dy11);
1542             tz               = _mm_mul_pd(fscal,dz11);
1543
1544             /* Update vectorial force */
1545             fix1             = _mm_add_pd(fix1,tx);
1546             fiy1             = _mm_add_pd(fiy1,ty);
1547             fiz1             = _mm_add_pd(fiz1,tz);
1548
1549             fjx1             = _mm_add_pd(fjx1,tx);
1550             fjy1             = _mm_add_pd(fjy1,ty);
1551             fjz1             = _mm_add_pd(fjz1,tz);
1552
1553             /**************************
1554              * CALCULATE INTERACTIONS *
1555              **************************/
1556
1557             r12              = _mm_mul_pd(rsq12,rinv12);
1558
1559             /* EWALD ELECTROSTATICS */
1560
1561             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1562             ewrt             = _mm_mul_pd(r12,ewtabscale);
1563             ewitab           = _mm_cvttpd_epi32(ewrt);
1564             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1565             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1566                                          &ewtabF,&ewtabFn);
1567             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1568             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1569
1570             fscal            = felec;
1571
1572             /* Calculate temporary vectorial force */
1573             tx               = _mm_mul_pd(fscal,dx12);
1574             ty               = _mm_mul_pd(fscal,dy12);
1575             tz               = _mm_mul_pd(fscal,dz12);
1576
1577             /* Update vectorial force */
1578             fix1             = _mm_add_pd(fix1,tx);
1579             fiy1             = _mm_add_pd(fiy1,ty);
1580             fiz1             = _mm_add_pd(fiz1,tz);
1581
1582             fjx2             = _mm_add_pd(fjx2,tx);
1583             fjy2             = _mm_add_pd(fjy2,ty);
1584             fjz2             = _mm_add_pd(fjz2,tz);
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             r20              = _mm_mul_pd(rsq20,rinv20);
1591
1592             /* EWALD ELECTROSTATICS */
1593
1594             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1595             ewrt             = _mm_mul_pd(r20,ewtabscale);
1596             ewitab           = _mm_cvttpd_epi32(ewrt);
1597             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1598             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1599                                          &ewtabF,&ewtabFn);
1600             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1601             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1602
1603             fscal            = felec;
1604
1605             /* Calculate temporary vectorial force */
1606             tx               = _mm_mul_pd(fscal,dx20);
1607             ty               = _mm_mul_pd(fscal,dy20);
1608             tz               = _mm_mul_pd(fscal,dz20);
1609
1610             /* Update vectorial force */
1611             fix2             = _mm_add_pd(fix2,tx);
1612             fiy2             = _mm_add_pd(fiy2,ty);
1613             fiz2             = _mm_add_pd(fiz2,tz);
1614
1615             fjx0             = _mm_add_pd(fjx0,tx);
1616             fjy0             = _mm_add_pd(fjy0,ty);
1617             fjz0             = _mm_add_pd(fjz0,tz);
1618
1619             /**************************
1620              * CALCULATE INTERACTIONS *
1621              **************************/
1622
1623             r21              = _mm_mul_pd(rsq21,rinv21);
1624
1625             /* EWALD ELECTROSTATICS */
1626
1627             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1628             ewrt             = _mm_mul_pd(r21,ewtabscale);
1629             ewitab           = _mm_cvttpd_epi32(ewrt);
1630             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1631             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1632                                          &ewtabF,&ewtabFn);
1633             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1634             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1635
1636             fscal            = felec;
1637
1638             /* Calculate temporary vectorial force */
1639             tx               = _mm_mul_pd(fscal,dx21);
1640             ty               = _mm_mul_pd(fscal,dy21);
1641             tz               = _mm_mul_pd(fscal,dz21);
1642
1643             /* Update vectorial force */
1644             fix2             = _mm_add_pd(fix2,tx);
1645             fiy2             = _mm_add_pd(fiy2,ty);
1646             fiz2             = _mm_add_pd(fiz2,tz);
1647
1648             fjx1             = _mm_add_pd(fjx1,tx);
1649             fjy1             = _mm_add_pd(fjy1,ty);
1650             fjz1             = _mm_add_pd(fjz1,tz);
1651
1652             /**************************
1653              * CALCULATE INTERACTIONS *
1654              **************************/
1655
1656             r22              = _mm_mul_pd(rsq22,rinv22);
1657
1658             /* EWALD ELECTROSTATICS */
1659
1660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1661             ewrt             = _mm_mul_pd(r22,ewtabscale);
1662             ewitab           = _mm_cvttpd_epi32(ewrt);
1663             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1664             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1665                                          &ewtabF,&ewtabFn);
1666             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1667             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1668
1669             fscal            = felec;
1670
1671             /* Calculate temporary vectorial force */
1672             tx               = _mm_mul_pd(fscal,dx22);
1673             ty               = _mm_mul_pd(fscal,dy22);
1674             tz               = _mm_mul_pd(fscal,dz22);
1675
1676             /* Update vectorial force */
1677             fix2             = _mm_add_pd(fix2,tx);
1678             fiy2             = _mm_add_pd(fiy2,ty);
1679             fiz2             = _mm_add_pd(fiz2,tz);
1680
1681             fjx2             = _mm_add_pd(fjx2,tx);
1682             fjy2             = _mm_add_pd(fjy2,ty);
1683             fjz2             = _mm_add_pd(fjz2,tz);
1684
1685             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1686
1687             /* Inner loop uses 324 flops */
1688         }
1689
1690         if(jidx<j_index_end)
1691         {
1692
1693             jnrA             = jjnr[jidx];
1694             j_coord_offsetA  = DIM*jnrA;
1695
1696             /* load j atom coordinates */
1697             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1698                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1699
1700             /* Calculate displacement vector */
1701             dx00             = _mm_sub_pd(ix0,jx0);
1702             dy00             = _mm_sub_pd(iy0,jy0);
1703             dz00             = _mm_sub_pd(iz0,jz0);
1704             dx01             = _mm_sub_pd(ix0,jx1);
1705             dy01             = _mm_sub_pd(iy0,jy1);
1706             dz01             = _mm_sub_pd(iz0,jz1);
1707             dx02             = _mm_sub_pd(ix0,jx2);
1708             dy02             = _mm_sub_pd(iy0,jy2);
1709             dz02             = _mm_sub_pd(iz0,jz2);
1710             dx10             = _mm_sub_pd(ix1,jx0);
1711             dy10             = _mm_sub_pd(iy1,jy0);
1712             dz10             = _mm_sub_pd(iz1,jz0);
1713             dx11             = _mm_sub_pd(ix1,jx1);
1714             dy11             = _mm_sub_pd(iy1,jy1);
1715             dz11             = _mm_sub_pd(iz1,jz1);
1716             dx12             = _mm_sub_pd(ix1,jx2);
1717             dy12             = _mm_sub_pd(iy1,jy2);
1718             dz12             = _mm_sub_pd(iz1,jz2);
1719             dx20             = _mm_sub_pd(ix2,jx0);
1720             dy20             = _mm_sub_pd(iy2,jy0);
1721             dz20             = _mm_sub_pd(iz2,jz0);
1722             dx21             = _mm_sub_pd(ix2,jx1);
1723             dy21             = _mm_sub_pd(iy2,jy1);
1724             dz21             = _mm_sub_pd(iz2,jz1);
1725             dx22             = _mm_sub_pd(ix2,jx2);
1726             dy22             = _mm_sub_pd(iy2,jy2);
1727             dz22             = _mm_sub_pd(iz2,jz2);
1728
1729             /* Calculate squared distance and things based on it */
1730             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1731             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1732             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1733             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1734             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1735             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1736             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1737             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1738             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1739
1740             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1741             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1742             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1743             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1744             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1745             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1746             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1747             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1748             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1749
1750             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1751             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1752             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1753             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1754             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1755             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1756             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1757             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1758             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1759
1760             fjx0             = _mm_setzero_pd();
1761             fjy0             = _mm_setzero_pd();
1762             fjz0             = _mm_setzero_pd();
1763             fjx1             = _mm_setzero_pd();
1764             fjy1             = _mm_setzero_pd();
1765             fjz1             = _mm_setzero_pd();
1766             fjx2             = _mm_setzero_pd();
1767             fjy2             = _mm_setzero_pd();
1768             fjz2             = _mm_setzero_pd();
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             r00              = _mm_mul_pd(rsq00,rinv00);
1775
1776             /* EWALD ELECTROSTATICS */
1777
1778             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1779             ewrt             = _mm_mul_pd(r00,ewtabscale);
1780             ewitab           = _mm_cvttpd_epi32(ewrt);
1781             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1782             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1783             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1784             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1785
1786             fscal            = felec;
1787
1788             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1789
1790             /* Calculate temporary vectorial force */
1791             tx               = _mm_mul_pd(fscal,dx00);
1792             ty               = _mm_mul_pd(fscal,dy00);
1793             tz               = _mm_mul_pd(fscal,dz00);
1794
1795             /* Update vectorial force */
1796             fix0             = _mm_add_pd(fix0,tx);
1797             fiy0             = _mm_add_pd(fiy0,ty);
1798             fiz0             = _mm_add_pd(fiz0,tz);
1799
1800             fjx0             = _mm_add_pd(fjx0,tx);
1801             fjy0             = _mm_add_pd(fjy0,ty);
1802             fjz0             = _mm_add_pd(fjz0,tz);
1803
1804             /**************************
1805              * CALCULATE INTERACTIONS *
1806              **************************/
1807
1808             r01              = _mm_mul_pd(rsq01,rinv01);
1809
1810             /* EWALD ELECTROSTATICS */
1811
1812             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1813             ewrt             = _mm_mul_pd(r01,ewtabscale);
1814             ewitab           = _mm_cvttpd_epi32(ewrt);
1815             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1816             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1817             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1818             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1819
1820             fscal            = felec;
1821
1822             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1823
1824             /* Calculate temporary vectorial force */
1825             tx               = _mm_mul_pd(fscal,dx01);
1826             ty               = _mm_mul_pd(fscal,dy01);
1827             tz               = _mm_mul_pd(fscal,dz01);
1828
1829             /* Update vectorial force */
1830             fix0             = _mm_add_pd(fix0,tx);
1831             fiy0             = _mm_add_pd(fiy0,ty);
1832             fiz0             = _mm_add_pd(fiz0,tz);
1833
1834             fjx1             = _mm_add_pd(fjx1,tx);
1835             fjy1             = _mm_add_pd(fjy1,ty);
1836             fjz1             = _mm_add_pd(fjz1,tz);
1837
1838             /**************************
1839              * CALCULATE INTERACTIONS *
1840              **************************/
1841
1842             r02              = _mm_mul_pd(rsq02,rinv02);
1843
1844             /* EWALD ELECTROSTATICS */
1845
1846             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847             ewrt             = _mm_mul_pd(r02,ewtabscale);
1848             ewitab           = _mm_cvttpd_epi32(ewrt);
1849             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1850             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1851             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1852             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1853
1854             fscal            = felec;
1855
1856             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1857
1858             /* Calculate temporary vectorial force */
1859             tx               = _mm_mul_pd(fscal,dx02);
1860             ty               = _mm_mul_pd(fscal,dy02);
1861             tz               = _mm_mul_pd(fscal,dz02);
1862
1863             /* Update vectorial force */
1864             fix0             = _mm_add_pd(fix0,tx);
1865             fiy0             = _mm_add_pd(fiy0,ty);
1866             fiz0             = _mm_add_pd(fiz0,tz);
1867
1868             fjx2             = _mm_add_pd(fjx2,tx);
1869             fjy2             = _mm_add_pd(fjy2,ty);
1870             fjz2             = _mm_add_pd(fjz2,tz);
1871
1872             /**************************
1873              * CALCULATE INTERACTIONS *
1874              **************************/
1875
1876             r10              = _mm_mul_pd(rsq10,rinv10);
1877
1878             /* EWALD ELECTROSTATICS */
1879
1880             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1881             ewrt             = _mm_mul_pd(r10,ewtabscale);
1882             ewitab           = _mm_cvttpd_epi32(ewrt);
1883             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1884             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1885             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1886             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1887
1888             fscal            = felec;
1889
1890             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1891
1892             /* Calculate temporary vectorial force */
1893             tx               = _mm_mul_pd(fscal,dx10);
1894             ty               = _mm_mul_pd(fscal,dy10);
1895             tz               = _mm_mul_pd(fscal,dz10);
1896
1897             /* Update vectorial force */
1898             fix1             = _mm_add_pd(fix1,tx);
1899             fiy1             = _mm_add_pd(fiy1,ty);
1900             fiz1             = _mm_add_pd(fiz1,tz);
1901
1902             fjx0             = _mm_add_pd(fjx0,tx);
1903             fjy0             = _mm_add_pd(fjy0,ty);
1904             fjz0             = _mm_add_pd(fjz0,tz);
1905
1906             /**************************
1907              * CALCULATE INTERACTIONS *
1908              **************************/
1909
1910             r11              = _mm_mul_pd(rsq11,rinv11);
1911
1912             /* EWALD ELECTROSTATICS */
1913
1914             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1915             ewrt             = _mm_mul_pd(r11,ewtabscale);
1916             ewitab           = _mm_cvttpd_epi32(ewrt);
1917             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1918             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1919             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1920             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1921
1922             fscal            = felec;
1923
1924             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1925
1926             /* Calculate temporary vectorial force */
1927             tx               = _mm_mul_pd(fscal,dx11);
1928             ty               = _mm_mul_pd(fscal,dy11);
1929             tz               = _mm_mul_pd(fscal,dz11);
1930
1931             /* Update vectorial force */
1932             fix1             = _mm_add_pd(fix1,tx);
1933             fiy1             = _mm_add_pd(fiy1,ty);
1934             fiz1             = _mm_add_pd(fiz1,tz);
1935
1936             fjx1             = _mm_add_pd(fjx1,tx);
1937             fjy1             = _mm_add_pd(fjy1,ty);
1938             fjz1             = _mm_add_pd(fjz1,tz);
1939
1940             /**************************
1941              * CALCULATE INTERACTIONS *
1942              **************************/
1943
1944             r12              = _mm_mul_pd(rsq12,rinv12);
1945
1946             /* EWALD ELECTROSTATICS */
1947
1948             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1949             ewrt             = _mm_mul_pd(r12,ewtabscale);
1950             ewitab           = _mm_cvttpd_epi32(ewrt);
1951             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1952             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1953             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1954             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1955
1956             fscal            = felec;
1957
1958             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1959
1960             /* Calculate temporary vectorial force */
1961             tx               = _mm_mul_pd(fscal,dx12);
1962             ty               = _mm_mul_pd(fscal,dy12);
1963             tz               = _mm_mul_pd(fscal,dz12);
1964
1965             /* Update vectorial force */
1966             fix1             = _mm_add_pd(fix1,tx);
1967             fiy1             = _mm_add_pd(fiy1,ty);
1968             fiz1             = _mm_add_pd(fiz1,tz);
1969
1970             fjx2             = _mm_add_pd(fjx2,tx);
1971             fjy2             = _mm_add_pd(fjy2,ty);
1972             fjz2             = _mm_add_pd(fjz2,tz);
1973
1974             /**************************
1975              * CALCULATE INTERACTIONS *
1976              **************************/
1977
1978             r20              = _mm_mul_pd(rsq20,rinv20);
1979
1980             /* EWALD ELECTROSTATICS */
1981
1982             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1983             ewrt             = _mm_mul_pd(r20,ewtabscale);
1984             ewitab           = _mm_cvttpd_epi32(ewrt);
1985             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1986             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1987             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1988             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1989
1990             fscal            = felec;
1991
1992             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1993
1994             /* Calculate temporary vectorial force */
1995             tx               = _mm_mul_pd(fscal,dx20);
1996             ty               = _mm_mul_pd(fscal,dy20);
1997             tz               = _mm_mul_pd(fscal,dz20);
1998
1999             /* Update vectorial force */
2000             fix2             = _mm_add_pd(fix2,tx);
2001             fiy2             = _mm_add_pd(fiy2,ty);
2002             fiz2             = _mm_add_pd(fiz2,tz);
2003
2004             fjx0             = _mm_add_pd(fjx0,tx);
2005             fjy0             = _mm_add_pd(fjy0,ty);
2006             fjz0             = _mm_add_pd(fjz0,tz);
2007
2008             /**************************
2009              * CALCULATE INTERACTIONS *
2010              **************************/
2011
2012             r21              = _mm_mul_pd(rsq21,rinv21);
2013
2014             /* EWALD ELECTROSTATICS */
2015
2016             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2017             ewrt             = _mm_mul_pd(r21,ewtabscale);
2018             ewitab           = _mm_cvttpd_epi32(ewrt);
2019             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2020             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2021             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2022             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2023
2024             fscal            = felec;
2025
2026             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2027
2028             /* Calculate temporary vectorial force */
2029             tx               = _mm_mul_pd(fscal,dx21);
2030             ty               = _mm_mul_pd(fscal,dy21);
2031             tz               = _mm_mul_pd(fscal,dz21);
2032
2033             /* Update vectorial force */
2034             fix2             = _mm_add_pd(fix2,tx);
2035             fiy2             = _mm_add_pd(fiy2,ty);
2036             fiz2             = _mm_add_pd(fiz2,tz);
2037
2038             fjx1             = _mm_add_pd(fjx1,tx);
2039             fjy1             = _mm_add_pd(fjy1,ty);
2040             fjz1             = _mm_add_pd(fjz1,tz);
2041
2042             /**************************
2043              * CALCULATE INTERACTIONS *
2044              **************************/
2045
2046             r22              = _mm_mul_pd(rsq22,rinv22);
2047
2048             /* EWALD ELECTROSTATICS */
2049
2050             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2051             ewrt             = _mm_mul_pd(r22,ewtabscale);
2052             ewitab           = _mm_cvttpd_epi32(ewrt);
2053             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2054             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2055             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2056             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2057
2058             fscal            = felec;
2059
2060             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2061
2062             /* Calculate temporary vectorial force */
2063             tx               = _mm_mul_pd(fscal,dx22);
2064             ty               = _mm_mul_pd(fscal,dy22);
2065             tz               = _mm_mul_pd(fscal,dz22);
2066
2067             /* Update vectorial force */
2068             fix2             = _mm_add_pd(fix2,tx);
2069             fiy2             = _mm_add_pd(fiy2,ty);
2070             fiz2             = _mm_add_pd(fiz2,tz);
2071
2072             fjx2             = _mm_add_pd(fjx2,tx);
2073             fjy2             = _mm_add_pd(fjy2,ty);
2074             fjz2             = _mm_add_pd(fjz2,tz);
2075
2076             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2077
2078             /* Inner loop uses 324 flops */
2079         }
2080
2081         /* End of innermost loop */
2082
2083         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2084                                               f+i_coord_offset,fshift+i_shift_offset);
2085
2086         /* Increment number of inner iterations */
2087         inneriter                  += j_index_end - j_index_start;
2088
2089         /* Outer loop uses 18 flops */
2090     }
2091
2092     /* Increment number of outer iterations */
2093     outeriter        += nri;
2094
2095     /* Update outer/inner flops */
2096
2097     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*324);
2098 }