src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_sse2_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse2_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse2_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  93     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 100     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 101     __m128d           c6grid_00;
 102     __m128d           c6grid_10;
 103     __m128d           c6grid_20;
 104     __m128d           c6grid_30;
 105     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 106     real             *vdwgridparam;
 107     __m128d           one_half = _mm_set1_pd(0.5);
 108     __m128d           minus_one = _mm_set1_pd(-1.0);
 109     __m128i          ewitab;
 110     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 111     real             *ewtab;
 112     __m128d          dummy_mask,cutoff_mask;
 113     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 114     __m128d          one     = _mm_set1_pd(1.0);
 115     __m128d          two     = _mm_set1_pd(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_pd(fr->ic->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132     vdwgridparam     = fr->ljpme_c6grid;
 133     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 134     ewclj            = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
 135     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 136
 137     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 138     ewtab            = fr->ic->tabq_coul_FDV0;
 139     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 140     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 145     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 146     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff_scalar   = fr->ic->rcoulomb;
 151     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 152     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 153
 154     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 155     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 156
 157     /* Avoid stupid compiler warnings */
 158     jnrA = jnrB = 0;
 159     j_coord_offsetA = 0;
 160     j_coord_offsetB = 0;
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 181                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 182
 183         fix0             = _mm_setzero_pd();
 184         fiy0             = _mm_setzero_pd();
 185         fiz0             = _mm_setzero_pd();
 186         fix1             = _mm_setzero_pd();
 187         fiy1             = _mm_setzero_pd();
 188         fiz1             = _mm_setzero_pd();
 189         fix2             = _mm_setzero_pd();
 190         fiy2             = _mm_setzero_pd();
 191         fiz2             = _mm_setzero_pd();
 192         fix3             = _mm_setzero_pd();
 193         fiy3             = _mm_setzero_pd();
 194         fiz3             = _mm_setzero_pd();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_pd();
 198         vvdwsum          = _mm_setzero_pd();
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 202         {
 203
 204             /* Get j neighbor index, and coordinate index */
 205             jnrA             = jjnr[jidx];
 206             jnrB             = jjnr[jidx+1];
 207             j_coord_offsetA  = DIM*jnrA;
 208             j_coord_offsetB  = DIM*jnrB;
 209
 210             /* load j atom coordinates */
 211             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 212                                               &jx0,&jy0,&jz0);
 213
 214             /* Calculate displacement vector */
 215             dx00             = _mm_sub_pd(ix0,jx0);
 216             dy00             = _mm_sub_pd(iy0,jy0);
 217             dz00             = _mm_sub_pd(iz0,jz0);
 218             dx10             = _mm_sub_pd(ix1,jx0);
 219             dy10             = _mm_sub_pd(iy1,jy0);
 220             dz10             = _mm_sub_pd(iz1,jz0);
 221             dx20             = _mm_sub_pd(ix2,jx0);
 222             dy20             = _mm_sub_pd(iy2,jy0);
 223             dz20             = _mm_sub_pd(iz2,jz0);
 224             dx30             = _mm_sub_pd(ix3,jx0);
 225             dy30             = _mm_sub_pd(iy3,jy0);
 226             dz30             = _mm_sub_pd(iz3,jz0);
 227
 228             /* Calculate squared distance and things based on it */
 229             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 230             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 231             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 232             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 233
 234             rinv00           = sse2_invsqrt_d(rsq00);
 235             rinv10           = sse2_invsqrt_d(rsq10);
 236             rinv20           = sse2_invsqrt_d(rsq20);
 237             rinv30           = sse2_invsqrt_d(rsq30);
 238
 239             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 240             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 241             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 242             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 243
 244             /* Load parameters for j particles */
 245             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 246             vdwjidx0A        = 2*vdwtype[jnrA+0];
 247             vdwjidx0B        = 2*vdwtype[jnrB+0];
 248
 249             fjx0             = _mm_setzero_pd();
 250             fjy0             = _mm_setzero_pd();
 251             fjz0             = _mm_setzero_pd();
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             if (gmx_mm_any_lt(rsq00,rcutoff2))
 258             {
 259
 260             r00              = _mm_mul_pd(rsq00,rinv00);
 261
 262             /* Compute parameters for interactions between i and j atoms */
 263             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 264                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 265
 266             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 267                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 268
 269             /* Analytical LJ-PME */
 270             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 271             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 272             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 273             exponent         = sse2_exp_d(ewcljrsq);
 274             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 275             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 276             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 277             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 278             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 279             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 280                                _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 281             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 282             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 283
 284             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 285
 286             /* Update potential sum for this i atom from the interaction with this j atom. */
 287             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 288             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 289
 290             fscal            = fvdw;
 291
 292             fscal            = _mm_and_pd(fscal,cutoff_mask);
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = _mm_mul_pd(fscal,dx00);
 296             ty               = _mm_mul_pd(fscal,dy00);
 297             tz               = _mm_mul_pd(fscal,dz00);
 298
 299             /* Update vectorial force */
 300             fix0             = _mm_add_pd(fix0,tx);
 301             fiy0             = _mm_add_pd(fiy0,ty);
 302             fiz0             = _mm_add_pd(fiz0,tz);
 303
 304             fjx0             = _mm_add_pd(fjx0,tx);
 305             fjy0             = _mm_add_pd(fjy0,ty);
 306             fjz0             = _mm_add_pd(fjz0,tz);
 307
 308             }
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (gmx_mm_any_lt(rsq10,rcutoff2))
 315             {
 316
 317             r10              = _mm_mul_pd(rsq10,rinv10);
 318
 319             /* Compute parameters for interactions between i and j atoms */
 320             qq10             = _mm_mul_pd(iq1,jq0);
 321
 322             /* EWALD ELECTROSTATICS */
 323
 324             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 325             ewrt             = _mm_mul_pd(r10,ewtabscale);
 326             ewitab           = _mm_cvttpd_epi32(ewrt);
 327             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 328             ewitab           = _mm_slli_epi32(ewitab,2);
 329             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 330             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 331             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 332             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 333             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 334             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 335             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 336             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 337             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 338             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 339
 340             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velec            = _mm_and_pd(velec,cutoff_mask);
 344             velecsum         = _mm_add_pd(velecsum,velec);
 345
 346             fscal            = felec;
 347
 348             fscal            = _mm_and_pd(fscal,cutoff_mask);
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = _mm_mul_pd(fscal,dx10);
 352             ty               = _mm_mul_pd(fscal,dy10);
 353             tz               = _mm_mul_pd(fscal,dz10);
 354
 355             /* Update vectorial force */
 356             fix1             = _mm_add_pd(fix1,tx);
 357             fiy1             = _mm_add_pd(fiy1,ty);
 358             fiz1             = _mm_add_pd(fiz1,tz);
 359
 360             fjx0             = _mm_add_pd(fjx0,tx);
 361             fjy0             = _mm_add_pd(fjy0,ty);
 362             fjz0             = _mm_add_pd(fjz0,tz);
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (gmx_mm_any_lt(rsq20,rcutoff2))
 371             {
 372
 373             r20              = _mm_mul_pd(rsq20,rinv20);
 374
 375             /* Compute parameters for interactions between i and j atoms */
 376             qq20             = _mm_mul_pd(iq2,jq0);
 377
 378             /* EWALD ELECTROSTATICS */
 379
 380             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 381             ewrt             = _mm_mul_pd(r20,ewtabscale);
 382             ewitab           = _mm_cvttpd_epi32(ewrt);
 383             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 384             ewitab           = _mm_slli_epi32(ewitab,2);
 385             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 386             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 387             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 388             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 389             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 390             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 391             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 392             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 393             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 394             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 395
 396             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velec            = _mm_and_pd(velec,cutoff_mask);
 400             velecsum         = _mm_add_pd(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             fscal            = _mm_and_pd(fscal,cutoff_mask);
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm_mul_pd(fscal,dx20);
 408             ty               = _mm_mul_pd(fscal,dy20);
 409             tz               = _mm_mul_pd(fscal,dz20);
 410
 411             /* Update vectorial force */
 412             fix2             = _mm_add_pd(fix2,tx);
 413             fiy2             = _mm_add_pd(fiy2,ty);
 414             fiz2             = _mm_add_pd(fiz2,tz);
 415
 416             fjx0             = _mm_add_pd(fjx0,tx);
 417             fjy0             = _mm_add_pd(fjy0,ty);
 418             fjz0             = _mm_add_pd(fjz0,tz);
 419
 420             }
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             if (gmx_mm_any_lt(rsq30,rcutoff2))
 427             {
 428
 429             r30              = _mm_mul_pd(rsq30,rinv30);
 430
 431             /* Compute parameters for interactions between i and j atoms */
 432             qq30             = _mm_mul_pd(iq3,jq0);
 433
 434             /* EWALD ELECTROSTATICS */
 435
 436             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 437             ewrt             = _mm_mul_pd(r30,ewtabscale);
 438             ewitab           = _mm_cvttpd_epi32(ewrt);
 439             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 440             ewitab           = _mm_slli_epi32(ewitab,2);
 441             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 442             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 443             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 444             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 445             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 446             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 447             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 448             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 449             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
 450             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 451
 452             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velec            = _mm_and_pd(velec,cutoff_mask);
 456             velecsum         = _mm_add_pd(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             fscal            = _mm_and_pd(fscal,cutoff_mask);
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = _mm_mul_pd(fscal,dx30);
 464             ty               = _mm_mul_pd(fscal,dy30);
 465             tz               = _mm_mul_pd(fscal,dz30);
 466
 467             /* Update vectorial force */
 468             fix3             = _mm_add_pd(fix3,tx);
 469             fiy3             = _mm_add_pd(fiy3,ty);
 470             fiz3             = _mm_add_pd(fiz3,tz);
 471
 472             fjx0             = _mm_add_pd(fjx0,tx);
 473             fjy0             = _mm_add_pd(fjy0,ty);
 474             fjz0             = _mm_add_pd(fjz0,tz);
 475
 476             }
 477
 478             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 479
 480             /* Inner loop uses 203 flops */
 481         }
 482
 483         if(jidx<j_index_end)
 484         {
 485
 486             jnrA             = jjnr[jidx];
 487             j_coord_offsetA  = DIM*jnrA;
 488
 489             /* load j atom coordinates */
 490             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 491                                               &jx0,&jy0,&jz0);
 492
 493             /* Calculate displacement vector */
 494             dx00             = _mm_sub_pd(ix0,jx0);
 495             dy00             = _mm_sub_pd(iy0,jy0);
 496             dz00             = _mm_sub_pd(iz0,jz0);
 497             dx10             = _mm_sub_pd(ix1,jx0);
 498             dy10             = _mm_sub_pd(iy1,jy0);
 499             dz10             = _mm_sub_pd(iz1,jz0);
 500             dx20             = _mm_sub_pd(ix2,jx0);
 501             dy20             = _mm_sub_pd(iy2,jy0);
 502             dz20             = _mm_sub_pd(iz2,jz0);
 503             dx30             = _mm_sub_pd(ix3,jx0);
 504             dy30             = _mm_sub_pd(iy3,jy0);
 505             dz30             = _mm_sub_pd(iz3,jz0);
 506
 507             /* Calculate squared distance and things based on it */
 508             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 509             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 510             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 511             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 512
 513             rinv00           = sse2_invsqrt_d(rsq00);
 514             rinv10           = sse2_invsqrt_d(rsq10);
 515             rinv20           = sse2_invsqrt_d(rsq20);
 516             rinv30           = sse2_invsqrt_d(rsq30);
 517
 518             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 519             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 520             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 521             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 522
 523             /* Load parameters for j particles */
 524             jq0              = _mm_load_sd(charge+jnrA+0);
 525             vdwjidx0A        = 2*vdwtype[jnrA+0];
 526
 527             fjx0             = _mm_setzero_pd();
 528             fjy0             = _mm_setzero_pd();
 529             fjz0             = _mm_setzero_pd();
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             if (gmx_mm_any_lt(rsq00,rcutoff2))
 536             {
 537
 538             r00              = _mm_mul_pd(rsq00,rinv00);
 539
 540             /* Compute parameters for interactions between i and j atoms */
 541             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 542
 543             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 544
 545             /* Analytical LJ-PME */
 546             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 547             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 548             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 549             exponent         = sse2_exp_d(ewcljrsq);
 550             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 551             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 552             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 553             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 554             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 555             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 556                                _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 557             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 558             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 559
 560             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 561
 562             /* Update potential sum for this i atom from the interaction with this j atom. */
 563             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 564             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 565             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 566
 567             fscal            = fvdw;
 568
 569             fscal            = _mm_and_pd(fscal,cutoff_mask);
 570
 571             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 572
 573             /* Calculate temporary vectorial force */
 574             tx               = _mm_mul_pd(fscal,dx00);
 575             ty               = _mm_mul_pd(fscal,dy00);
 576             tz               = _mm_mul_pd(fscal,dz00);
 577
 578             /* Update vectorial force */
 579             fix0             = _mm_add_pd(fix0,tx);
 580             fiy0             = _mm_add_pd(fiy0,ty);
 581             fiz0             = _mm_add_pd(fiz0,tz);
 582
 583             fjx0             = _mm_add_pd(fjx0,tx);
 584             fjy0             = _mm_add_pd(fjy0,ty);
 585             fjz0             = _mm_add_pd(fjz0,tz);
 586
 587             }
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             if (gmx_mm_any_lt(rsq10,rcutoff2))
 594             {
 595
 596             r10              = _mm_mul_pd(rsq10,rinv10);
 597
 598             /* Compute parameters for interactions between i and j atoms */
 599             qq10             = _mm_mul_pd(iq1,jq0);
 600
 601             /* EWALD ELECTROSTATICS */
 602
 603             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 604             ewrt             = _mm_mul_pd(r10,ewtabscale);
 605             ewitab           = _mm_cvttpd_epi32(ewrt);
 606             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 607             ewitab           = _mm_slli_epi32(ewitab,2);
 608             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 609             ewtabD           = _mm_setzero_pd();
 610             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 611             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 612             ewtabFn          = _mm_setzero_pd();
 613             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 614             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 615             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 616             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 617             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 618
 619             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 620
 621             /* Update potential sum for this i atom from the interaction with this j atom. */
 622             velec            = _mm_and_pd(velec,cutoff_mask);
 623             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 624             velecsum         = _mm_add_pd(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             fscal            = _mm_and_pd(fscal,cutoff_mask);
 629
 630             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = _mm_mul_pd(fscal,dx10);
 634             ty               = _mm_mul_pd(fscal,dy10);
 635             tz               = _mm_mul_pd(fscal,dz10);
 636
 637             /* Update vectorial force */
 638             fix1             = _mm_add_pd(fix1,tx);
 639             fiy1             = _mm_add_pd(fiy1,ty);
 640             fiz1             = _mm_add_pd(fiz1,tz);
 641
 642             fjx0             = _mm_add_pd(fjx0,tx);
 643             fjy0             = _mm_add_pd(fjy0,ty);
 644             fjz0             = _mm_add_pd(fjz0,tz);
 645
 646             }
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_mm_any_lt(rsq20,rcutoff2))
 653             {
 654
 655             r20              = _mm_mul_pd(rsq20,rinv20);
 656
 657             /* Compute parameters for interactions between i and j atoms */
 658             qq20             = _mm_mul_pd(iq2,jq0);
 659
 660             /* EWALD ELECTROSTATICS */
 661
 662             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 663             ewrt             = _mm_mul_pd(r20,ewtabscale);
 664             ewitab           = _mm_cvttpd_epi32(ewrt);
 665             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 666             ewitab           = _mm_slli_epi32(ewitab,2);
 667             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 668             ewtabD           = _mm_setzero_pd();
 669             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 670             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 671             ewtabFn          = _mm_setzero_pd();
 672             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 673             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 674             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 675             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 676             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 677
 678             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _mm_and_pd(velec,cutoff_mask);
 682             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 683             velecsum         = _mm_add_pd(velecsum,velec);
 684
 685             fscal            = felec;
 686
 687             fscal            = _mm_and_pd(fscal,cutoff_mask);
 688
 689             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 690
 691             /* Calculate temporary vectorial force */
 692             tx               = _mm_mul_pd(fscal,dx20);
 693             ty               = _mm_mul_pd(fscal,dy20);
 694             tz               = _mm_mul_pd(fscal,dz20);
 695
 696             /* Update vectorial force */
 697             fix2             = _mm_add_pd(fix2,tx);
 698             fiy2             = _mm_add_pd(fiy2,ty);
 699             fiz2             = _mm_add_pd(fiz2,tz);
 700
 701             fjx0             = _mm_add_pd(fjx0,tx);
 702             fjy0             = _mm_add_pd(fjy0,ty);
 703             fjz0             = _mm_add_pd(fjz0,tz);
 704
 705             }
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             if (gmx_mm_any_lt(rsq30,rcutoff2))
 712             {
 713
 714             r30              = _mm_mul_pd(rsq30,rinv30);
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq30             = _mm_mul_pd(iq3,jq0);
 718
 719             /* EWALD ELECTROSTATICS */
 720
 721             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 722             ewrt             = _mm_mul_pd(r30,ewtabscale);
 723             ewitab           = _mm_cvttpd_epi32(ewrt);
 724             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 725             ewitab           = _mm_slli_epi32(ewitab,2);
 726             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 727             ewtabD           = _mm_setzero_pd();
 728             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 729             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 730             ewtabFn          = _mm_setzero_pd();
 731             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 732             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 733             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 734             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
 735             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 736
 737             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 738
 739             /* Update potential sum for this i atom from the interaction with this j atom. */
 740             velec            = _mm_and_pd(velec,cutoff_mask);
 741             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 742             velecsum         = _mm_add_pd(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm_and_pd(fscal,cutoff_mask);
 747
 748             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 749
 750             /* Calculate temporary vectorial force */
 751             tx               = _mm_mul_pd(fscal,dx30);
 752             ty               = _mm_mul_pd(fscal,dy30);
 753             tz               = _mm_mul_pd(fscal,dz30);
 754
 755             /* Update vectorial force */
 756             fix3             = _mm_add_pd(fix3,tx);
 757             fiy3             = _mm_add_pd(fiy3,ty);
 758             fiz3             = _mm_add_pd(fiz3,tz);
 759
 760             fjx0             = _mm_add_pd(fjx0,tx);
 761             fjy0             = _mm_add_pd(fjy0,ty);
 762             fjz0             = _mm_add_pd(fjz0,tz);
 763
 764             }
 765
 766             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 767
 768             /* Inner loop uses 203 flops */
 769         }
 770
 771         /* End of innermost loop */
 772
 773         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 774                                               f+i_coord_offset,fshift+i_shift_offset);
 775
 776         ggid                        = gid[iidx];
 777         /* Update potential energies */
 778         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 779         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 780
 781         /* Increment number of inner iterations */
 782         inneriter                  += j_index_end - j_index_start;
 783
 784         /* Outer loop uses 26 flops */
 785     }
 786
 787     /* Increment number of outer iterations */
 788     outeriter        += nri;
 789
 790     /* Update outer/inner flops */
 791
 792     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*203);
 793 }
 794 /*
 795  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse2_double
 796  * Electrostatics interaction: Ewald
 797  * VdW interaction:            LJEwald
 798  * Geometry:                   Water4-Particle
 799  * Calculate force/pot:        Force
 800  */
 801 void
 802 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse2_double
 803                     (t_nblist                    * gmx_restrict       nlist,
 804                      rvec                        * gmx_restrict          xx,
 805                      rvec                        * gmx_restrict          ff,
 806                      struct t_forcerec           * gmx_restrict          fr,
 807                      t_mdatoms                   * gmx_restrict     mdatoms,
 808                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 809                      t_nrnb                      * gmx_restrict        nrnb)
 810 {
 811     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 812      * just 0 for non-waters.
 813      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 814      * jnr indices corresponding to data put in the four positions in the SIMD register.
 815      */
 816     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 817     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 818     int              jnrA,jnrB;
 819     int              j_coord_offsetA,j_coord_offsetB;
 820     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 821     real             rcutoff_scalar;
 822     real             *shiftvec,*fshift,*x,*f;
 823     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 824     int              vdwioffset0;
 825     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 826     int              vdwioffset1;
 827     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 828     int              vdwioffset2;
 829     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 830     int              vdwioffset3;
 831     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 832     int              vdwjidx0A,vdwjidx0B;
 833     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 834     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 835     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 836     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 837     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 838     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 839     real             *charge;
 840     int              nvdwtype;
 841     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 842     int              *vdwtype;
 843     real             *vdwparam;
 844     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 845     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 846     __m128d           c6grid_00;
 847     __m128d           c6grid_10;
 848     __m128d           c6grid_20;
 849     __m128d           c6grid_30;
 850     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 851     real             *vdwgridparam;
 852     __m128d           one_half = _mm_set1_pd(0.5);
 853     __m128d           minus_one = _mm_set1_pd(-1.0);
 854     __m128i          ewitab;
 855     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 856     real             *ewtab;
 857     __m128d          dummy_mask,cutoff_mask;
 858     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 859     __m128d          one     = _mm_set1_pd(1.0);
 860     __m128d          two     = _mm_set1_pd(2.0);
 861     x                = xx[0];
 862     f                = ff[0];
 863
 864     nri              = nlist->nri;
 865     iinr             = nlist->iinr;
 866     jindex           = nlist->jindex;
 867     jjnr             = nlist->jjnr;
 868     shiftidx         = nlist->shift;
 869     gid              = nlist->gid;
 870     shiftvec         = fr->shift_vec[0];
 871     fshift           = fr->fshift[0];
 872     facel            = _mm_set1_pd(fr->ic->epsfac);
 873     charge           = mdatoms->chargeA;
 874     nvdwtype         = fr->ntype;
 875     vdwparam         = fr->nbfp;
 876     vdwtype          = mdatoms->typeA;
 877     vdwgridparam     = fr->ljpme_c6grid;
 878     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 879     ewclj            = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
 880     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 881
 882     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 883     ewtab            = fr->ic->tabq_coul_F;
 884     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 885     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 886
 887     /* Setup water-specific parameters */
 888     inr              = nlist->iinr[0];
 889     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 890     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 891     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 892     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 893
 894     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 895     rcutoff_scalar   = fr->ic->rcoulomb;
 896     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 897     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 898
 899     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 900     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 901
 902     /* Avoid stupid compiler warnings */
 903     jnrA = jnrB = 0;
 904     j_coord_offsetA = 0;
 905     j_coord_offsetB = 0;
 906
 907     outeriter        = 0;
 908     inneriter        = 0;
 909
 910     /* Start outer loop over neighborlists */
 911     for(iidx=0; iidx<nri; iidx++)
 912     {
 913         /* Load shift vector for this list */
 914         i_shift_offset   = DIM*shiftidx[iidx];
 915
 916         /* Load limits for loop over neighbors */
 917         j_index_start    = jindex[iidx];
 918         j_index_end      = jindex[iidx+1];
 919
 920         /* Get outer coordinate index */
 921         inr              = iinr[iidx];
 922         i_coord_offset   = DIM*inr;
 923
 924         /* Load i particle coords and add shift vector */
 925         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 926                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 927
 928         fix0             = _mm_setzero_pd();
 929         fiy0             = _mm_setzero_pd();
 930         fiz0             = _mm_setzero_pd();
 931         fix1             = _mm_setzero_pd();
 932         fiy1             = _mm_setzero_pd();
 933         fiz1             = _mm_setzero_pd();
 934         fix2             = _mm_setzero_pd();
 935         fiy2             = _mm_setzero_pd();
 936         fiz2             = _mm_setzero_pd();
 937         fix3             = _mm_setzero_pd();
 938         fiy3             = _mm_setzero_pd();
 939         fiz3             = _mm_setzero_pd();
 940
 941         /* Start inner kernel loop */
 942         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 943         {
 944
 945             /* Get j neighbor index, and coordinate index */
 946             jnrA             = jjnr[jidx];
 947             jnrB             = jjnr[jidx+1];
 948             j_coord_offsetA  = DIM*jnrA;
 949             j_coord_offsetB  = DIM*jnrB;
 950
 951             /* load j atom coordinates */
 952             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 953                                               &jx0,&jy0,&jz0);
 954
 955             /* Calculate displacement vector */
 956             dx00             = _mm_sub_pd(ix0,jx0);
 957             dy00             = _mm_sub_pd(iy0,jy0);
 958             dz00             = _mm_sub_pd(iz0,jz0);
 959             dx10             = _mm_sub_pd(ix1,jx0);
 960             dy10             = _mm_sub_pd(iy1,jy0);
 961             dz10             = _mm_sub_pd(iz1,jz0);
 962             dx20             = _mm_sub_pd(ix2,jx0);
 963             dy20             = _mm_sub_pd(iy2,jy0);
 964             dz20             = _mm_sub_pd(iz2,jz0);
 965             dx30             = _mm_sub_pd(ix3,jx0);
 966             dy30             = _mm_sub_pd(iy3,jy0);
 967             dz30             = _mm_sub_pd(iz3,jz0);
 968
 969             /* Calculate squared distance and things based on it */
 970             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 971             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 972             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 973             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 974
 975             rinv00           = sse2_invsqrt_d(rsq00);
 976             rinv10           = sse2_invsqrt_d(rsq10);
 977             rinv20           = sse2_invsqrt_d(rsq20);
 978             rinv30           = sse2_invsqrt_d(rsq30);
 979
 980             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 981             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 982             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 983             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 984
 985             /* Load parameters for j particles */
 986             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 987             vdwjidx0A        = 2*vdwtype[jnrA+0];
 988             vdwjidx0B        = 2*vdwtype[jnrB+0];
 989
 990             fjx0             = _mm_setzero_pd();
 991             fjy0             = _mm_setzero_pd();
 992             fjz0             = _mm_setzero_pd();
 993
 994             /**************************
 995              * CALCULATE INTERACTIONS *
 996              **************************/
 997
 998             if (gmx_mm_any_lt(rsq00,rcutoff2))
 999             {
1000
1001             r00              = _mm_mul_pd(rsq00,rinv00);
1002
1003             /* Compute parameters for interactions between i and j atoms */
1004             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1005                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1006
1007             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
1008                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
1009
1010             /* Analytical LJ-PME */
1011             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1012             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1013             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1014             exponent         = sse2_exp_d(ewcljrsq);
1015             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1016             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1017             /* f6A = 6 * C6grid * (1 - poly) */
1018             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1019             /* f6B = C6grid * exponent * beta^6 */
1020             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1021             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1022             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1023
1024             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1025
1026             fscal            = fvdw;
1027
1028             fscal            = _mm_and_pd(fscal,cutoff_mask);
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = _mm_mul_pd(fscal,dx00);
1032             ty               = _mm_mul_pd(fscal,dy00);
1033             tz               = _mm_mul_pd(fscal,dz00);
1034
1035             /* Update vectorial force */
1036             fix0             = _mm_add_pd(fix0,tx);
1037             fiy0             = _mm_add_pd(fiy0,ty);
1038             fiz0             = _mm_add_pd(fiz0,tz);
1039
1040             fjx0             = _mm_add_pd(fjx0,tx);
1041             fjy0             = _mm_add_pd(fjy0,ty);
1042             fjz0             = _mm_add_pd(fjz0,tz);
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_mm_any_lt(rsq10,rcutoff2))
1051             {
1052
1053             r10              = _mm_mul_pd(rsq10,rinv10);
1054
1055             /* Compute parameters for interactions between i and j atoms */
1056             qq10             = _mm_mul_pd(iq1,jq0);
1057
1058             /* EWALD ELECTROSTATICS */
1059
1060             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1061             ewrt             = _mm_mul_pd(r10,ewtabscale);
1062             ewitab           = _mm_cvttpd_epi32(ewrt);
1063             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1064             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1065                                          &ewtabF,&ewtabFn);
1066             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1067             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1068
1069             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1070
1071             fscal            = felec;
1072
1073             fscal            = _mm_and_pd(fscal,cutoff_mask);
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm_mul_pd(fscal,dx10);
1077             ty               = _mm_mul_pd(fscal,dy10);
1078             tz               = _mm_mul_pd(fscal,dz10);
1079
1080             /* Update vectorial force */
1081             fix1             = _mm_add_pd(fix1,tx);
1082             fiy1             = _mm_add_pd(fiy1,ty);
1083             fiz1             = _mm_add_pd(fiz1,tz);
1084
1085             fjx0             = _mm_add_pd(fjx0,tx);
1086             fjy0             = _mm_add_pd(fjy0,ty);
1087             fjz0             = _mm_add_pd(fjz0,tz);
1088
1089             }
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             if (gmx_mm_any_lt(rsq20,rcutoff2))
1096             {
1097
1098             r20              = _mm_mul_pd(rsq20,rinv20);
1099
1100             /* Compute parameters for interactions between i and j atoms */
1101             qq20             = _mm_mul_pd(iq2,jq0);
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = _mm_mul_pd(r20,ewtabscale);
1107             ewitab           = _mm_cvttpd_epi32(ewrt);
1108             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1109             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1110                                          &ewtabF,&ewtabFn);
1111             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1112             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1113
1114             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1115
1116             fscal            = felec;
1117
1118             fscal            = _mm_and_pd(fscal,cutoff_mask);
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = _mm_mul_pd(fscal,dx20);
1122             ty               = _mm_mul_pd(fscal,dy20);
1123             tz               = _mm_mul_pd(fscal,dz20);
1124
1125             /* Update vectorial force */
1126             fix2             = _mm_add_pd(fix2,tx);
1127             fiy2             = _mm_add_pd(fiy2,ty);
1128             fiz2             = _mm_add_pd(fiz2,tz);
1129
1130             fjx0             = _mm_add_pd(fjx0,tx);
1131             fjy0             = _mm_add_pd(fjy0,ty);
1132             fjz0             = _mm_add_pd(fjz0,tz);
1133
1134             }
1135
1136             /**************************
1137              * CALCULATE INTERACTIONS *
1138              **************************/
1139
1140             if (gmx_mm_any_lt(rsq30,rcutoff2))
1141             {
1142
1143             r30              = _mm_mul_pd(rsq30,rinv30);
1144
1145             /* Compute parameters for interactions between i and j atoms */
1146             qq30             = _mm_mul_pd(iq3,jq0);
1147
1148             /* EWALD ELECTROSTATICS */
1149
1150             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1151             ewrt             = _mm_mul_pd(r30,ewtabscale);
1152             ewitab           = _mm_cvttpd_epi32(ewrt);
1153             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1154             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1155                                          &ewtabF,&ewtabFn);
1156             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1157             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1158
1159             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1160
1161             fscal            = felec;
1162
1163             fscal            = _mm_and_pd(fscal,cutoff_mask);
1164
1165             /* Calculate temporary vectorial force */
1166             tx               = _mm_mul_pd(fscal,dx30);
1167             ty               = _mm_mul_pd(fscal,dy30);
1168             tz               = _mm_mul_pd(fscal,dz30);
1169
1170             /* Update vectorial force */
1171             fix3             = _mm_add_pd(fix3,tx);
1172             fiy3             = _mm_add_pd(fiy3,ty);
1173             fiz3             = _mm_add_pd(fiz3,tz);
1174
1175             fjx0             = _mm_add_pd(fjx0,tx);
1176             fjy0             = _mm_add_pd(fjy0,ty);
1177             fjz0             = _mm_add_pd(fjz0,tz);
1178
1179             }
1180
1181             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1182
1183             /* Inner loop uses 169 flops */
1184         }
1185
1186         if(jidx<j_index_end)
1187         {
1188
1189             jnrA             = jjnr[jidx];
1190             j_coord_offsetA  = DIM*jnrA;
1191
1192             /* load j atom coordinates */
1193             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1194                                               &jx0,&jy0,&jz0);
1195
1196             /* Calculate displacement vector */
1197             dx00             = _mm_sub_pd(ix0,jx0);
1198             dy00             = _mm_sub_pd(iy0,jy0);
1199             dz00             = _mm_sub_pd(iz0,jz0);
1200             dx10             = _mm_sub_pd(ix1,jx0);
1201             dy10             = _mm_sub_pd(iy1,jy0);
1202             dz10             = _mm_sub_pd(iz1,jz0);
1203             dx20             = _mm_sub_pd(ix2,jx0);
1204             dy20             = _mm_sub_pd(iy2,jy0);
1205             dz20             = _mm_sub_pd(iz2,jz0);
1206             dx30             = _mm_sub_pd(ix3,jx0);
1207             dy30             = _mm_sub_pd(iy3,jy0);
1208             dz30             = _mm_sub_pd(iz3,jz0);
1209
1210             /* Calculate squared distance and things based on it */
1211             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1212             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1213             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1214             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1215
1216             rinv00           = sse2_invsqrt_d(rsq00);
1217             rinv10           = sse2_invsqrt_d(rsq10);
1218             rinv20           = sse2_invsqrt_d(rsq20);
1219             rinv30           = sse2_invsqrt_d(rsq30);
1220
1221             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1222             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1223             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1224             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1225
1226             /* Load parameters for j particles */
1227             jq0              = _mm_load_sd(charge+jnrA+0);
1228             vdwjidx0A        = 2*vdwtype[jnrA+0];
1229
1230             fjx0             = _mm_setzero_pd();
1231             fjy0             = _mm_setzero_pd();
1232             fjz0             = _mm_setzero_pd();
1233
1234             /**************************
1235              * CALCULATE INTERACTIONS *
1236              **************************/
1237
1238             if (gmx_mm_any_lt(rsq00,rcutoff2))
1239             {
1240
1241             r00              = _mm_mul_pd(rsq00,rinv00);
1242
1243             /* Compute parameters for interactions between i and j atoms */
1244             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1245
1246             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1247
1248             /* Analytical LJ-PME */
1249             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1250             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1251             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1252             exponent         = sse2_exp_d(ewcljrsq);
1253             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1254             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1255             /* f6A = 6 * C6grid * (1 - poly) */
1256             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1257             /* f6B = C6grid * exponent * beta^6 */
1258             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1259             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1260             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1261
1262             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1263
1264             fscal            = fvdw;
1265
1266             fscal            = _mm_and_pd(fscal,cutoff_mask);
1267
1268             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1269
1270             /* Calculate temporary vectorial force */
1271             tx               = _mm_mul_pd(fscal,dx00);
1272             ty               = _mm_mul_pd(fscal,dy00);
1273             tz               = _mm_mul_pd(fscal,dz00);
1274
1275             /* Update vectorial force */
1276             fix0             = _mm_add_pd(fix0,tx);
1277             fiy0             = _mm_add_pd(fiy0,ty);
1278             fiz0             = _mm_add_pd(fiz0,tz);
1279
1280             fjx0             = _mm_add_pd(fjx0,tx);
1281             fjy0             = _mm_add_pd(fjy0,ty);
1282             fjz0             = _mm_add_pd(fjz0,tz);
1283
1284             }
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             if (gmx_mm_any_lt(rsq10,rcutoff2))
1291             {
1292
1293             r10              = _mm_mul_pd(rsq10,rinv10);
1294
1295             /* Compute parameters for interactions between i and j atoms */
1296             qq10             = _mm_mul_pd(iq1,jq0);
1297
1298             /* EWALD ELECTROSTATICS */
1299
1300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1301             ewrt             = _mm_mul_pd(r10,ewtabscale);
1302             ewitab           = _mm_cvttpd_epi32(ewrt);
1303             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1304             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1305             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1306             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1307
1308             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1309
1310             fscal            = felec;
1311
1312             fscal            = _mm_and_pd(fscal,cutoff_mask);
1313
1314             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1315
1316             /* Calculate temporary vectorial force */
1317             tx               = _mm_mul_pd(fscal,dx10);
1318             ty               = _mm_mul_pd(fscal,dy10);
1319             tz               = _mm_mul_pd(fscal,dz10);
1320
1321             /* Update vectorial force */
1322             fix1             = _mm_add_pd(fix1,tx);
1323             fiy1             = _mm_add_pd(fiy1,ty);
1324             fiz1             = _mm_add_pd(fiz1,tz);
1325
1326             fjx0             = _mm_add_pd(fjx0,tx);
1327             fjy0             = _mm_add_pd(fjy0,ty);
1328             fjz0             = _mm_add_pd(fjz0,tz);
1329
1330             }
1331
1332             /**************************
1333              * CALCULATE INTERACTIONS *
1334              **************************/
1335
1336             if (gmx_mm_any_lt(rsq20,rcutoff2))
1337             {
1338
1339             r20              = _mm_mul_pd(rsq20,rinv20);
1340
1341             /* Compute parameters for interactions between i and j atoms */
1342             qq20             = _mm_mul_pd(iq2,jq0);
1343
1344             /* EWALD ELECTROSTATICS */
1345
1346             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1347             ewrt             = _mm_mul_pd(r20,ewtabscale);
1348             ewitab           = _mm_cvttpd_epi32(ewrt);
1349             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1350             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1351             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1352             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1353
1354             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1355
1356             fscal            = felec;
1357
1358             fscal            = _mm_and_pd(fscal,cutoff_mask);
1359
1360             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1361
1362             /* Calculate temporary vectorial force */
1363             tx               = _mm_mul_pd(fscal,dx20);
1364             ty               = _mm_mul_pd(fscal,dy20);
1365             tz               = _mm_mul_pd(fscal,dz20);
1366
1367             /* Update vectorial force */
1368             fix2             = _mm_add_pd(fix2,tx);
1369             fiy2             = _mm_add_pd(fiy2,ty);
1370             fiz2             = _mm_add_pd(fiz2,tz);
1371
1372             fjx0             = _mm_add_pd(fjx0,tx);
1373             fjy0             = _mm_add_pd(fjy0,ty);
1374             fjz0             = _mm_add_pd(fjz0,tz);
1375
1376             }
1377
1378             /**************************
1379              * CALCULATE INTERACTIONS *
1380              **************************/
1381
1382             if (gmx_mm_any_lt(rsq30,rcutoff2))
1383             {
1384
1385             r30              = _mm_mul_pd(rsq30,rinv30);
1386
1387             /* Compute parameters for interactions between i and j atoms */
1388             qq30             = _mm_mul_pd(iq3,jq0);
1389
1390             /* EWALD ELECTROSTATICS */
1391
1392             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1393             ewrt             = _mm_mul_pd(r30,ewtabscale);
1394             ewitab           = _mm_cvttpd_epi32(ewrt);
1395             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1396             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1397             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1398             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1399
1400             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1401
1402             fscal            = felec;
1403
1404             fscal            = _mm_and_pd(fscal,cutoff_mask);
1405
1406             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1407
1408             /* Calculate temporary vectorial force */
1409             tx               = _mm_mul_pd(fscal,dx30);
1410             ty               = _mm_mul_pd(fscal,dy30);
1411             tz               = _mm_mul_pd(fscal,dz30);
1412
1413             /* Update vectorial force */
1414             fix3             = _mm_add_pd(fix3,tx);
1415             fiy3             = _mm_add_pd(fiy3,ty);
1416             fiz3             = _mm_add_pd(fiz3,tz);
1417
1418             fjx0             = _mm_add_pd(fjx0,tx);
1419             fjy0             = _mm_add_pd(fjy0,ty);
1420             fjz0             = _mm_add_pd(fjz0,tz);
1421
1422             }
1423
1424             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1425
1426             /* Inner loop uses 169 flops */
1427         }
1428
1429         /* End of innermost loop */
1430
1431         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1432                                               f+i_coord_offset,fshift+i_shift_offset);
1433
1434         /* Increment number of inner iterations */
1435         inneriter                  += j_index_end - j_index_start;
1436
1437         /* Outer loop uses 24 flops */
1438     }
1439
1440     /* Increment number of outer iterations */
1441     outeriter        += nri;
1442
1443     /* Update outer/inner flops */
1444
1445     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169);
1446 }