src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSw_VdwNone_GeomW4P1_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_ElecEwSw_VdwNone_GeomW4P1_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            None
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_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              vdwioffset1;
  67     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  68     int              vdwioffset2;
  69     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  70     int              vdwioffset3;
  71     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  75     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  76     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  77     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     __m128i          ewitab;
  80     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  81     real             *ewtab;
  82     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  83     real             rswitch_scalar,d_scalar;
  84     __m128d          dummy_mask,cutoff_mask;
  85     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  86     __m128d          one     = _mm_set1_pd(1.0);
  87     __m128d          two     = _mm_set1_pd(2.0);
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = _mm_set1_pd(fr->epsfac);
 100     charge           = mdatoms->chargeA;
 101
 102     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 103     ewtab            = fr->ic->tabq_coul_FDV0;
 104     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 105     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 106
 107     /* Setup water-specific parameters */
 108     inr              = nlist->iinr[0];
 109     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 110     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 111     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 112
 113     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 114     rcutoff_scalar   = fr->rcoulomb;
 115     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 116     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 117
 118     rswitch_scalar   = fr->rcoulomb_switch;
 119     rswitch          = _mm_set1_pd(rswitch_scalar);
 120     /* Setup switch parameters */
 121     d_scalar         = rcutoff_scalar-rswitch_scalar;
 122     d                = _mm_set1_pd(d_scalar);
 123     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 124     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 125     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 126     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 127     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 128     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 154                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 155
 156         fix1             = _mm_setzero_pd();
 157         fiy1             = _mm_setzero_pd();
 158         fiz1             = _mm_setzero_pd();
 159         fix2             = _mm_setzero_pd();
 160         fiy2             = _mm_setzero_pd();
 161         fiz2             = _mm_setzero_pd();
 162         fix3             = _mm_setzero_pd();
 163         fiy3             = _mm_setzero_pd();
 164         fiz3             = _mm_setzero_pd();
 165
 166         /* Reset potential sums */
 167         velecsum         = _mm_setzero_pd();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             j_coord_offsetA  = DIM*jnrA;
 177             j_coord_offsetB  = DIM*jnrB;
 178
 179             /* load j atom coordinates */
 180             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 181                                               &jx0,&jy0,&jz0);
 182
 183             /* Calculate displacement vector */
 184             dx10             = _mm_sub_pd(ix1,jx0);
 185             dy10             = _mm_sub_pd(iy1,jy0);
 186             dz10             = _mm_sub_pd(iz1,jz0);
 187             dx20             = _mm_sub_pd(ix2,jx0);
 188             dy20             = _mm_sub_pd(iy2,jy0);
 189             dz20             = _mm_sub_pd(iz2,jz0);
 190             dx30             = _mm_sub_pd(ix3,jx0);
 191             dy30             = _mm_sub_pd(iy3,jy0);
 192             dz30             = _mm_sub_pd(iz3,jz0);
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 196             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 197             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 198
 199             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 200             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 201             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 202
 203             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 204             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 205             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 206
 207             /* Load parameters for j particles */
 208             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 209
 210             fjx0             = _mm_setzero_pd();
 211             fjy0             = _mm_setzero_pd();
 212             fjz0             = _mm_setzero_pd();
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             if (gmx_mm_any_lt(rsq10,rcutoff2))
 219             {
 220
 221             r10              = _mm_mul_pd(rsq10,rinv10);
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             qq10             = _mm_mul_pd(iq1,jq0);
 225
 226             /* EWALD ELECTROSTATICS */
 227
 228             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 229             ewrt             = _mm_mul_pd(r10,ewtabscale);
 230             ewitab           = _mm_cvttpd_epi32(ewrt);
 231             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 232             ewitab           = _mm_slli_epi32(ewitab,2);
 233             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 234             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 235             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 236             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 237             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 238             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 239             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 240             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 241             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 242             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 243
 244             d                = _mm_sub_pd(r10,rswitch);
 245             d                = _mm_max_pd(d,_mm_setzero_pd());
 246             d2               = _mm_mul_pd(d,d);
 247             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 248
 249             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 250
 251             /* Evaluate switch function */
 252             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 253             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 254             velec            = _mm_mul_pd(velec,sw);
 255             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 256
 257             /* Update potential sum for this i atom from the interaction with this j atom. */
 258             velec            = _mm_and_pd(velec,cutoff_mask);
 259             velecsum         = _mm_add_pd(velecsum,velec);
 260
 261             fscal            = felec;
 262
 263             fscal            = _mm_and_pd(fscal,cutoff_mask);
 264
 265             /* Calculate temporary vectorial force */
 266             tx               = _mm_mul_pd(fscal,dx10);
 267             ty               = _mm_mul_pd(fscal,dy10);
 268             tz               = _mm_mul_pd(fscal,dz10);
 269
 270             /* Update vectorial force */
 271             fix1             = _mm_add_pd(fix1,tx);
 272             fiy1             = _mm_add_pd(fiy1,ty);
 273             fiz1             = _mm_add_pd(fiz1,tz);
 274
 275             fjx0             = _mm_add_pd(fjx0,tx);
 276             fjy0             = _mm_add_pd(fjy0,ty);
 277             fjz0             = _mm_add_pd(fjz0,tz);
 278
 279             }
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             if (gmx_mm_any_lt(rsq20,rcutoff2))
 286             {
 287
 288             r20              = _mm_mul_pd(rsq20,rinv20);
 289
 290             /* Compute parameters for interactions between i and j atoms */
 291             qq20             = _mm_mul_pd(iq2,jq0);
 292
 293             /* EWALD ELECTROSTATICS */
 294
 295             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 296             ewrt             = _mm_mul_pd(r20,ewtabscale);
 297             ewitab           = _mm_cvttpd_epi32(ewrt);
 298             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 299             ewitab           = _mm_slli_epi32(ewitab,2);
 300             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 301             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 302             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 303             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 304             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 305             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 306             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 307             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 308             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 309             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 310
 311             d                = _mm_sub_pd(r20,rswitch);
 312             d                = _mm_max_pd(d,_mm_setzero_pd());
 313             d2               = _mm_mul_pd(d,d);
 314             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 315
 316             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 317
 318             /* Evaluate switch function */
 319             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 320             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 321             velec            = _mm_mul_pd(velec,sw);
 322             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velec            = _mm_and_pd(velec,cutoff_mask);
 326             velecsum         = _mm_add_pd(velecsum,velec);
 327
 328             fscal            = felec;
 329
 330             fscal            = _mm_and_pd(fscal,cutoff_mask);
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm_mul_pd(fscal,dx20);
 334             ty               = _mm_mul_pd(fscal,dy20);
 335             tz               = _mm_mul_pd(fscal,dz20);
 336
 337             /* Update vectorial force */
 338             fix2             = _mm_add_pd(fix2,tx);
 339             fiy2             = _mm_add_pd(fiy2,ty);
 340             fiz2             = _mm_add_pd(fiz2,tz);
 341
 342             fjx0             = _mm_add_pd(fjx0,tx);
 343             fjy0             = _mm_add_pd(fjy0,ty);
 344             fjz0             = _mm_add_pd(fjz0,tz);
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm_any_lt(rsq30,rcutoff2))
 353             {
 354
 355             r30              = _mm_mul_pd(rsq30,rinv30);
 356
 357             /* Compute parameters for interactions between i and j atoms */
 358             qq30             = _mm_mul_pd(iq3,jq0);
 359
 360             /* EWALD ELECTROSTATICS */
 361
 362             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 363             ewrt             = _mm_mul_pd(r30,ewtabscale);
 364             ewitab           = _mm_cvttpd_epi32(ewrt);
 365             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 366             ewitab           = _mm_slli_epi32(ewitab,2);
 367             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 368             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 369             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 370             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 371             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 372             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 373             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 374             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 375             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 376             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 377
 378             d                = _mm_sub_pd(r30,rswitch);
 379             d                = _mm_max_pd(d,_mm_setzero_pd());
 380             d2               = _mm_mul_pd(d,d);
 381             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 382
 383             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 384
 385             /* Evaluate switch function */
 386             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 387             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
 388             velec            = _mm_mul_pd(velec,sw);
 389             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velec            = _mm_and_pd(velec,cutoff_mask);
 393             velecsum         = _mm_add_pd(velecsum,velec);
 394
 395             fscal            = felec;
 396
 397             fscal            = _mm_and_pd(fscal,cutoff_mask);
 398
 399             /* Calculate temporary vectorial force */
 400             tx               = _mm_mul_pd(fscal,dx30);
 401             ty               = _mm_mul_pd(fscal,dy30);
 402             tz               = _mm_mul_pd(fscal,dz30);
 403
 404             /* Update vectorial force */
 405             fix3             = _mm_add_pd(fix3,tx);
 406             fiy3             = _mm_add_pd(fiy3,ty);
 407             fiz3             = _mm_add_pd(fiz3,tz);
 408
 409             fjx0             = _mm_add_pd(fjx0,tx);
 410             fjy0             = _mm_add_pd(fjy0,ty);
 411             fjz0             = _mm_add_pd(fjz0,tz);
 412
 413             }
 414
 415             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 416
 417             /* Inner loop uses 198 flops */
 418         }
 419
 420         if(jidx<j_index_end)
 421         {
 422
 423             jnrA             = jjnr[jidx];
 424             j_coord_offsetA  = DIM*jnrA;
 425
 426             /* load j atom coordinates */
 427             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 428                                               &jx0,&jy0,&jz0);
 429
 430             /* Calculate displacement vector */
 431             dx10             = _mm_sub_pd(ix1,jx0);
 432             dy10             = _mm_sub_pd(iy1,jy0);
 433             dz10             = _mm_sub_pd(iz1,jz0);
 434             dx20             = _mm_sub_pd(ix2,jx0);
 435             dy20             = _mm_sub_pd(iy2,jy0);
 436             dz20             = _mm_sub_pd(iz2,jz0);
 437             dx30             = _mm_sub_pd(ix3,jx0);
 438             dy30             = _mm_sub_pd(iy3,jy0);
 439             dz30             = _mm_sub_pd(iz3,jz0);
 440
 441             /* Calculate squared distance and things based on it */
 442             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 443             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 444             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 445
 446             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 447             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 448             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 449
 450             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 451             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 452             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 453
 454             /* Load parameters for j particles */
 455             jq0              = _mm_load_sd(charge+jnrA+0);
 456
 457             fjx0             = _mm_setzero_pd();
 458             fjy0             = _mm_setzero_pd();
 459             fjz0             = _mm_setzero_pd();
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             if (gmx_mm_any_lt(rsq10,rcutoff2))
 466             {
 467
 468             r10              = _mm_mul_pd(rsq10,rinv10);
 469
 470             /* Compute parameters for interactions between i and j atoms */
 471             qq10             = _mm_mul_pd(iq1,jq0);
 472
 473             /* EWALD ELECTROSTATICS */
 474
 475             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 476             ewrt             = _mm_mul_pd(r10,ewtabscale);
 477             ewitab           = _mm_cvttpd_epi32(ewrt);
 478             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 479             ewitab           = _mm_slli_epi32(ewitab,2);
 480             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 481             ewtabD           = _mm_setzero_pd();
 482             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 483             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 484             ewtabFn          = _mm_setzero_pd();
 485             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 486             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 487             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 488             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 489             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 490
 491             d                = _mm_sub_pd(r10,rswitch);
 492             d                = _mm_max_pd(d,_mm_setzero_pd());
 493             d2               = _mm_mul_pd(d,d);
 494             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 495
 496             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 497
 498             /* Evaluate switch function */
 499             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 500             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 501             velec            = _mm_mul_pd(velec,sw);
 502             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velec            = _mm_and_pd(velec,cutoff_mask);
 506             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 507             velecsum         = _mm_add_pd(velecsum,velec);
 508
 509             fscal            = felec;
 510
 511             fscal            = _mm_and_pd(fscal,cutoff_mask);
 512
 513             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = _mm_mul_pd(fscal,dx10);
 517             ty               = _mm_mul_pd(fscal,dy10);
 518             tz               = _mm_mul_pd(fscal,dz10);
 519
 520             /* Update vectorial force */
 521             fix1             = _mm_add_pd(fix1,tx);
 522             fiy1             = _mm_add_pd(fiy1,ty);
 523             fiz1             = _mm_add_pd(fiz1,tz);
 524
 525             fjx0             = _mm_add_pd(fjx0,tx);
 526             fjy0             = _mm_add_pd(fjy0,ty);
 527             fjz0             = _mm_add_pd(fjz0,tz);
 528
 529             }
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             if (gmx_mm_any_lt(rsq20,rcutoff2))
 536             {
 537
 538             r20              = _mm_mul_pd(rsq20,rinv20);
 539
 540             /* Compute parameters for interactions between i and j atoms */
 541             qq20             = _mm_mul_pd(iq2,jq0);
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 546             ewrt             = _mm_mul_pd(r20,ewtabscale);
 547             ewitab           = _mm_cvttpd_epi32(ewrt);
 548             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 549             ewitab           = _mm_slli_epi32(ewitab,2);
 550             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 551             ewtabD           = _mm_setzero_pd();
 552             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 553             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 554             ewtabFn          = _mm_setzero_pd();
 555             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 556             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 557             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 558             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 559             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 560
 561             d                = _mm_sub_pd(r20,rswitch);
 562             d                = _mm_max_pd(d,_mm_setzero_pd());
 563             d2               = _mm_mul_pd(d,d);
 564             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 565
 566             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 567
 568             /* Evaluate switch function */
 569             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 570             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 571             velec            = _mm_mul_pd(velec,sw);
 572             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 573
 574             /* Update potential sum for this i atom from the interaction with this j atom. */
 575             velec            = _mm_and_pd(velec,cutoff_mask);
 576             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 577             velecsum         = _mm_add_pd(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             fscal            = _mm_and_pd(fscal,cutoff_mask);
 582
 583             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = _mm_mul_pd(fscal,dx20);
 587             ty               = _mm_mul_pd(fscal,dy20);
 588             tz               = _mm_mul_pd(fscal,dz20);
 589
 590             /* Update vectorial force */
 591             fix2             = _mm_add_pd(fix2,tx);
 592             fiy2             = _mm_add_pd(fiy2,ty);
 593             fiz2             = _mm_add_pd(fiz2,tz);
 594
 595             fjx0             = _mm_add_pd(fjx0,tx);
 596             fjy0             = _mm_add_pd(fjy0,ty);
 597             fjz0             = _mm_add_pd(fjz0,tz);
 598
 599             }
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             if (gmx_mm_any_lt(rsq30,rcutoff2))
 606             {
 607
 608             r30              = _mm_mul_pd(rsq30,rinv30);
 609
 610             /* Compute parameters for interactions between i and j atoms */
 611             qq30             = _mm_mul_pd(iq3,jq0);
 612
 613             /* EWALD ELECTROSTATICS */
 614
 615             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 616             ewrt             = _mm_mul_pd(r30,ewtabscale);
 617             ewitab           = _mm_cvttpd_epi32(ewrt);
 618             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 619             ewitab           = _mm_slli_epi32(ewitab,2);
 620             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 621             ewtabD           = _mm_setzero_pd();
 622             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 623             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 624             ewtabFn          = _mm_setzero_pd();
 625             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 626             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 627             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 628             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 629             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 630
 631             d                = _mm_sub_pd(r30,rswitch);
 632             d                = _mm_max_pd(d,_mm_setzero_pd());
 633             d2               = _mm_mul_pd(d,d);
 634             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 635
 636             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 637
 638             /* Evaluate switch function */
 639             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 640             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
 641             velec            = _mm_mul_pd(velec,sw);
 642             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 643
 644             /* Update potential sum for this i atom from the interaction with this j atom. */
 645             velec            = _mm_and_pd(velec,cutoff_mask);
 646             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 647             velecsum         = _mm_add_pd(velecsum,velec);
 648
 649             fscal            = felec;
 650
 651             fscal            = _mm_and_pd(fscal,cutoff_mask);
 652
 653             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 654
 655             /* Calculate temporary vectorial force */
 656             tx               = _mm_mul_pd(fscal,dx30);
 657             ty               = _mm_mul_pd(fscal,dy30);
 658             tz               = _mm_mul_pd(fscal,dz30);
 659
 660             /* Update vectorial force */
 661             fix3             = _mm_add_pd(fix3,tx);
 662             fiy3             = _mm_add_pd(fiy3,ty);
 663             fiz3             = _mm_add_pd(fiz3,tz);
 664
 665             fjx0             = _mm_add_pd(fjx0,tx);
 666             fjy0             = _mm_add_pd(fjy0,ty);
 667             fjz0             = _mm_add_pd(fjz0,tz);
 668
 669             }
 670
 671             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 672
 673             /* Inner loop uses 198 flops */
 674         }
 675
 676         /* End of innermost loop */
 677
 678         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 679                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 680
 681         ggid                        = gid[iidx];
 682         /* Update potential energies */
 683         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 684
 685         /* Increment number of inner iterations */
 686         inneriter                  += j_index_end - j_index_start;
 687
 688         /* Outer loop uses 19 flops */
 689     }
 690
 691     /* Increment number of outer iterations */
 692     outeriter        += nri;
 693
 694     /* Update outer/inner flops */
 695
 696     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*198);
 697 }
 698 /*
 699  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse4_1_double
 700  * Electrostatics interaction: Ewald
 701  * VdW interaction:            None
 702  * Geometry:                   Water4-Particle
 703  * Calculate force/pot:        Force
 704  */
 705 void
 706 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse4_1_double
 707                     (t_nblist * gmx_restrict                nlist,
 708                      rvec * gmx_restrict                    xx,
 709                      rvec * gmx_restrict                    ff,
 710                      t_forcerec * gmx_restrict              fr,
 711                      t_mdatoms * gmx_restrict               mdatoms,
 712                      nb_kernel_data_t * gmx_restrict        kernel_data,
 713                      t_nrnb * gmx_restrict                  nrnb)
 714 {
 715     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 716      * just 0 for non-waters.
 717      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 718      * jnr indices corresponding to data put in the four positions in the SIMD register.
 719      */
 720     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 721     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 722     int              jnrA,jnrB;
 723     int              j_coord_offsetA,j_coord_offsetB;
 724     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 725     real             rcutoff_scalar;
 726     real             *shiftvec,*fshift,*x,*f;
 727     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 728     int              vdwioffset1;
 729     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 730     int              vdwioffset2;
 731     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 732     int              vdwioffset3;
 733     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 734     int              vdwjidx0A,vdwjidx0B;
 735     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 736     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 737     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 738     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 739     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 740     real             *charge;
 741     __m128i          ewitab;
 742     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 743     real             *ewtab;
 744     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 745     real             rswitch_scalar,d_scalar;
 746     __m128d          dummy_mask,cutoff_mask;
 747     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 748     __m128d          one     = _mm_set1_pd(1.0);
 749     __m128d          two     = _mm_set1_pd(2.0);
 750     x                = xx[0];
 751     f                = ff[0];
 752
 753     nri              = nlist->nri;
 754     iinr             = nlist->iinr;
 755     jindex           = nlist->jindex;
 756     jjnr             = nlist->jjnr;
 757     shiftidx         = nlist->shift;
 758     gid              = nlist->gid;
 759     shiftvec         = fr->shift_vec[0];
 760     fshift           = fr->fshift[0];
 761     facel            = _mm_set1_pd(fr->epsfac);
 762     charge           = mdatoms->chargeA;
 763
 764     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 765     ewtab            = fr->ic->tabq_coul_FDV0;
 766     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 767     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 768
 769     /* Setup water-specific parameters */
 770     inr              = nlist->iinr[0];
 771     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 772     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 773     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 774
 775     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 776     rcutoff_scalar   = fr->rcoulomb;
 777     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 778     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 779
 780     rswitch_scalar   = fr->rcoulomb_switch;
 781     rswitch          = _mm_set1_pd(rswitch_scalar);
 782     /* Setup switch parameters */
 783     d_scalar         = rcutoff_scalar-rswitch_scalar;
 784     d                = _mm_set1_pd(d_scalar);
 785     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 786     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 787     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 788     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 789     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 790     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 791
 792     /* Avoid stupid compiler warnings */
 793     jnrA = jnrB = 0;
 794     j_coord_offsetA = 0;
 795     j_coord_offsetB = 0;
 796
 797     outeriter        = 0;
 798     inneriter        = 0;
 799
 800     /* Start outer loop over neighborlists */
 801     for(iidx=0; iidx<nri; iidx++)
 802     {
 803         /* Load shift vector for this list */
 804         i_shift_offset   = DIM*shiftidx[iidx];
 805
 806         /* Load limits for loop over neighbors */
 807         j_index_start    = jindex[iidx];
 808         j_index_end      = jindex[iidx+1];
 809
 810         /* Get outer coordinate index */
 811         inr              = iinr[iidx];
 812         i_coord_offset   = DIM*inr;
 813
 814         /* Load i particle coords and add shift vector */
 815         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 816                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 817
 818         fix1             = _mm_setzero_pd();
 819         fiy1             = _mm_setzero_pd();
 820         fiz1             = _mm_setzero_pd();
 821         fix2             = _mm_setzero_pd();
 822         fiy2             = _mm_setzero_pd();
 823         fiz2             = _mm_setzero_pd();
 824         fix3             = _mm_setzero_pd();
 825         fiy3             = _mm_setzero_pd();
 826         fiz3             = _mm_setzero_pd();
 827
 828         /* Start inner kernel loop */
 829         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 830         {
 831
 832             /* Get j neighbor index, and coordinate index */
 833             jnrA             = jjnr[jidx];
 834             jnrB             = jjnr[jidx+1];
 835             j_coord_offsetA  = DIM*jnrA;
 836             j_coord_offsetB  = DIM*jnrB;
 837
 838             /* load j atom coordinates */
 839             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 840                                               &jx0,&jy0,&jz0);
 841
 842             /* Calculate displacement vector */
 843             dx10             = _mm_sub_pd(ix1,jx0);
 844             dy10             = _mm_sub_pd(iy1,jy0);
 845             dz10             = _mm_sub_pd(iz1,jz0);
 846             dx20             = _mm_sub_pd(ix2,jx0);
 847             dy20             = _mm_sub_pd(iy2,jy0);
 848             dz20             = _mm_sub_pd(iz2,jz0);
 849             dx30             = _mm_sub_pd(ix3,jx0);
 850             dy30             = _mm_sub_pd(iy3,jy0);
 851             dz30             = _mm_sub_pd(iz3,jz0);
 852
 853             /* Calculate squared distance and things based on it */
 854             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 855             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 856             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 857
 858             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 859             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 860             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 861
 862             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 863             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 864             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 865
 866             /* Load parameters for j particles */
 867             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 868
 869             fjx0             = _mm_setzero_pd();
 870             fjy0             = _mm_setzero_pd();
 871             fjz0             = _mm_setzero_pd();
 872
 873             /**************************
 874              * CALCULATE INTERACTIONS *
 875              **************************/
 876
 877             if (gmx_mm_any_lt(rsq10,rcutoff2))
 878             {
 879
 880             r10              = _mm_mul_pd(rsq10,rinv10);
 881
 882             /* Compute parameters for interactions between i and j atoms */
 883             qq10             = _mm_mul_pd(iq1,jq0);
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = _mm_mul_pd(r10,ewtabscale);
 889             ewitab           = _mm_cvttpd_epi32(ewrt);
 890             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 891             ewitab           = _mm_slli_epi32(ewitab,2);
 892             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 893             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 894             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 895             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 896             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 897             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 898             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 899             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 900             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 901             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 902
 903             d                = _mm_sub_pd(r10,rswitch);
 904             d                = _mm_max_pd(d,_mm_setzero_pd());
 905             d2               = _mm_mul_pd(d,d);
 906             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 907
 908             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 909
 910             /* Evaluate switch function */
 911             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 912             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 913             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 914
 915             fscal            = felec;
 916
 917             fscal            = _mm_and_pd(fscal,cutoff_mask);
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = _mm_mul_pd(fscal,dx10);
 921             ty               = _mm_mul_pd(fscal,dy10);
 922             tz               = _mm_mul_pd(fscal,dz10);
 923
 924             /* Update vectorial force */
 925             fix1             = _mm_add_pd(fix1,tx);
 926             fiy1             = _mm_add_pd(fiy1,ty);
 927             fiz1             = _mm_add_pd(fiz1,tz);
 928
 929             fjx0             = _mm_add_pd(fjx0,tx);
 930             fjy0             = _mm_add_pd(fjy0,ty);
 931             fjz0             = _mm_add_pd(fjz0,tz);
 932
 933             }
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             if (gmx_mm_any_lt(rsq20,rcutoff2))
 940             {
 941
 942             r20              = _mm_mul_pd(rsq20,rinv20);
 943
 944             /* Compute parameters for interactions between i and j atoms */
 945             qq20             = _mm_mul_pd(iq2,jq0);
 946
 947             /* EWALD ELECTROSTATICS */
 948
 949             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 950             ewrt             = _mm_mul_pd(r20,ewtabscale);
 951             ewitab           = _mm_cvttpd_epi32(ewrt);
 952             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 953             ewitab           = _mm_slli_epi32(ewitab,2);
 954             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 955             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 956             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 957             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 958             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 959             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 960             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 961             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 962             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 963             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 964
 965             d                = _mm_sub_pd(r20,rswitch);
 966             d                = _mm_max_pd(d,_mm_setzero_pd());
 967             d2               = _mm_mul_pd(d,d);
 968             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 969
 970             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 971
 972             /* Evaluate switch function */
 973             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 974             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 975             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 976
 977             fscal            = felec;
 978
 979             fscal            = _mm_and_pd(fscal,cutoff_mask);
 980
 981             /* Calculate temporary vectorial force */
 982             tx               = _mm_mul_pd(fscal,dx20);
 983             ty               = _mm_mul_pd(fscal,dy20);
 984             tz               = _mm_mul_pd(fscal,dz20);
 985
 986             /* Update vectorial force */
 987             fix2             = _mm_add_pd(fix2,tx);
 988             fiy2             = _mm_add_pd(fiy2,ty);
 989             fiz2             = _mm_add_pd(fiz2,tz);
 990
 991             fjx0             = _mm_add_pd(fjx0,tx);
 992             fjy0             = _mm_add_pd(fjy0,ty);
 993             fjz0             = _mm_add_pd(fjz0,tz);
 994
 995             }
 996
 997             /**************************
 998              * CALCULATE INTERACTIONS *
 999              **************************/
1000
1001             if (gmx_mm_any_lt(rsq30,rcutoff2))
1002             {
1003
1004             r30              = _mm_mul_pd(rsq30,rinv30);
1005
1006             /* Compute parameters for interactions between i and j atoms */
1007             qq30             = _mm_mul_pd(iq3,jq0);
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012             ewrt             = _mm_mul_pd(r30,ewtabscale);
1013             ewitab           = _mm_cvttpd_epi32(ewrt);
1014             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1015             ewitab           = _mm_slli_epi32(ewitab,2);
1016             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1017             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1018             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1019             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1020             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1021             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1022             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1023             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1024             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1025             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1026
1027             d                = _mm_sub_pd(r30,rswitch);
1028             d                = _mm_max_pd(d,_mm_setzero_pd());
1029             d2               = _mm_mul_pd(d,d);
1030             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1031
1032             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1033
1034             /* Evaluate switch function */
1035             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1036             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1037             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1038
1039             fscal            = felec;
1040
1041             fscal            = _mm_and_pd(fscal,cutoff_mask);
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = _mm_mul_pd(fscal,dx30);
1045             ty               = _mm_mul_pd(fscal,dy30);
1046             tz               = _mm_mul_pd(fscal,dz30);
1047
1048             /* Update vectorial force */
1049             fix3             = _mm_add_pd(fix3,tx);
1050             fiy3             = _mm_add_pd(fiy3,ty);
1051             fiz3             = _mm_add_pd(fiz3,tz);
1052
1053             fjx0             = _mm_add_pd(fjx0,tx);
1054             fjy0             = _mm_add_pd(fjy0,ty);
1055             fjz0             = _mm_add_pd(fjz0,tz);
1056
1057             }
1058
1059             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1060
1061             /* Inner loop uses 189 flops */
1062         }
1063
1064         if(jidx<j_index_end)
1065         {
1066
1067             jnrA             = jjnr[jidx];
1068             j_coord_offsetA  = DIM*jnrA;
1069
1070             /* load j atom coordinates */
1071             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1072                                               &jx0,&jy0,&jz0);
1073
1074             /* Calculate displacement vector */
1075             dx10             = _mm_sub_pd(ix1,jx0);
1076             dy10             = _mm_sub_pd(iy1,jy0);
1077             dz10             = _mm_sub_pd(iz1,jz0);
1078             dx20             = _mm_sub_pd(ix2,jx0);
1079             dy20             = _mm_sub_pd(iy2,jy0);
1080             dz20             = _mm_sub_pd(iz2,jz0);
1081             dx30             = _mm_sub_pd(ix3,jx0);
1082             dy30             = _mm_sub_pd(iy3,jy0);
1083             dz30             = _mm_sub_pd(iz3,jz0);
1084
1085             /* Calculate squared distance and things based on it */
1086             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1087             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1088             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1089
1090             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1091             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1092             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1093
1094             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1095             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1096             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1097
1098             /* Load parameters for j particles */
1099             jq0              = _mm_load_sd(charge+jnrA+0);
1100
1101             fjx0             = _mm_setzero_pd();
1102             fjy0             = _mm_setzero_pd();
1103             fjz0             = _mm_setzero_pd();
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             if (gmx_mm_any_lt(rsq10,rcutoff2))
1110             {
1111
1112             r10              = _mm_mul_pd(rsq10,rinv10);
1113
1114             /* Compute parameters for interactions between i and j atoms */
1115             qq10             = _mm_mul_pd(iq1,jq0);
1116
1117             /* EWALD ELECTROSTATICS */
1118
1119             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1120             ewrt             = _mm_mul_pd(r10,ewtabscale);
1121             ewitab           = _mm_cvttpd_epi32(ewrt);
1122             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1123             ewitab           = _mm_slli_epi32(ewitab,2);
1124             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1125             ewtabD           = _mm_setzero_pd();
1126             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1127             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1128             ewtabFn          = _mm_setzero_pd();
1129             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1130             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1131             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1132             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1133             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1134
1135             d                = _mm_sub_pd(r10,rswitch);
1136             d                = _mm_max_pd(d,_mm_setzero_pd());
1137             d2               = _mm_mul_pd(d,d);
1138             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1139
1140             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1141
1142             /* Evaluate switch function */
1143             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1144             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1145             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1146
1147             fscal            = felec;
1148
1149             fscal            = _mm_and_pd(fscal,cutoff_mask);
1150
1151             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = _mm_mul_pd(fscal,dx10);
1155             ty               = _mm_mul_pd(fscal,dy10);
1156             tz               = _mm_mul_pd(fscal,dz10);
1157
1158             /* Update vectorial force */
1159             fix1             = _mm_add_pd(fix1,tx);
1160             fiy1             = _mm_add_pd(fiy1,ty);
1161             fiz1             = _mm_add_pd(fiz1,tz);
1162
1163             fjx0             = _mm_add_pd(fjx0,tx);
1164             fjy0             = _mm_add_pd(fjy0,ty);
1165             fjz0             = _mm_add_pd(fjz0,tz);
1166
1167             }
1168
1169             /**************************
1170              * CALCULATE INTERACTIONS *
1171              **************************/
1172
1173             if (gmx_mm_any_lt(rsq20,rcutoff2))
1174             {
1175
1176             r20              = _mm_mul_pd(rsq20,rinv20);
1177
1178             /* Compute parameters for interactions between i and j atoms */
1179             qq20             = _mm_mul_pd(iq2,jq0);
1180
1181             /* EWALD ELECTROSTATICS */
1182
1183             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1184             ewrt             = _mm_mul_pd(r20,ewtabscale);
1185             ewitab           = _mm_cvttpd_epi32(ewrt);
1186             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1187             ewitab           = _mm_slli_epi32(ewitab,2);
1188             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1189             ewtabD           = _mm_setzero_pd();
1190             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1191             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1192             ewtabFn          = _mm_setzero_pd();
1193             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1194             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1195             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1196             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1197             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1198
1199             d                = _mm_sub_pd(r20,rswitch);
1200             d                = _mm_max_pd(d,_mm_setzero_pd());
1201             d2               = _mm_mul_pd(d,d);
1202             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1203
1204             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1205
1206             /* Evaluate switch function */
1207             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1208             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1209             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1210
1211             fscal            = felec;
1212
1213             fscal            = _mm_and_pd(fscal,cutoff_mask);
1214
1215             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1216
1217             /* Calculate temporary vectorial force */
1218             tx               = _mm_mul_pd(fscal,dx20);
1219             ty               = _mm_mul_pd(fscal,dy20);
1220             tz               = _mm_mul_pd(fscal,dz20);
1221
1222             /* Update vectorial force */
1223             fix2             = _mm_add_pd(fix2,tx);
1224             fiy2             = _mm_add_pd(fiy2,ty);
1225             fiz2             = _mm_add_pd(fiz2,tz);
1226
1227             fjx0             = _mm_add_pd(fjx0,tx);
1228             fjy0             = _mm_add_pd(fjy0,ty);
1229             fjz0             = _mm_add_pd(fjz0,tz);
1230
1231             }
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             if (gmx_mm_any_lt(rsq30,rcutoff2))
1238             {
1239
1240             r30              = _mm_mul_pd(rsq30,rinv30);
1241
1242             /* Compute parameters for interactions between i and j atoms */
1243             qq30             = _mm_mul_pd(iq3,jq0);
1244
1245             /* EWALD ELECTROSTATICS */
1246
1247             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248             ewrt             = _mm_mul_pd(r30,ewtabscale);
1249             ewitab           = _mm_cvttpd_epi32(ewrt);
1250             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1251             ewitab           = _mm_slli_epi32(ewitab,2);
1252             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1253             ewtabD           = _mm_setzero_pd();
1254             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1255             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1256             ewtabFn          = _mm_setzero_pd();
1257             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1258             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1259             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1260             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1261             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1262
1263             d                = _mm_sub_pd(r30,rswitch);
1264             d                = _mm_max_pd(d,_mm_setzero_pd());
1265             d2               = _mm_mul_pd(d,d);
1266             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1267
1268             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1269
1270             /* Evaluate switch function */
1271             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1272             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1273             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1274
1275             fscal            = felec;
1276
1277             fscal            = _mm_and_pd(fscal,cutoff_mask);
1278
1279             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = _mm_mul_pd(fscal,dx30);
1283             ty               = _mm_mul_pd(fscal,dy30);
1284             tz               = _mm_mul_pd(fscal,dz30);
1285
1286             /* Update vectorial force */
1287             fix3             = _mm_add_pd(fix3,tx);
1288             fiy3             = _mm_add_pd(fiy3,ty);
1289             fiz3             = _mm_add_pd(fiz3,tz);
1290
1291             fjx0             = _mm_add_pd(fjx0,tx);
1292             fjy0             = _mm_add_pd(fjy0,ty);
1293             fjz0             = _mm_add_pd(fjz0,tz);
1294
1295             }
1296
1297             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1298
1299             /* Inner loop uses 189 flops */
1300         }
1301
1302         /* End of innermost loop */
1303
1304         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1305                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1306
1307         /* Increment number of inner iterations */
1308         inneriter                  += j_index_end - j_index_start;
1309
1310         /* Outer loop uses 18 flops */
1311     }
1312
1313     /* Increment number of outer iterations */
1314     outeriter        += nri;
1315
1316     /* Update outer/inner flops */
1317
1318     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*189);
1319 }