src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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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_VdwLJSh_GeomW3P1_VF_sse2_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_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              vdwjidx0A,vdwjidx0B;
  86     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  89     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  90     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  97     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  98     __m128i          ewitab;
  99     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 100     real             *ewtab;
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->ic->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 123     ewtab            = fr->ic->tabq_coul_FDV0;
 124     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 125     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[0];
 129     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 130     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 131     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 132     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 135     rcutoff_scalar   = fr->ic->rcoulomb;
 136     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 137     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 138
 139     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 140     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 166                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 167
 168         fix0             = _mm_setzero_pd();
 169         fiy0             = _mm_setzero_pd();
 170         fiz0             = _mm_setzero_pd();
 171         fix1             = _mm_setzero_pd();
 172         fiy1             = _mm_setzero_pd();
 173         fiz1             = _mm_setzero_pd();
 174         fix2             = _mm_setzero_pd();
 175         fiy2             = _mm_setzero_pd();
 176         fiz2             = _mm_setzero_pd();
 177
 178         /* Reset potential sums */
 179         velecsum         = _mm_setzero_pd();
 180         vvdwsum          = _mm_setzero_pd();
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 184         {
 185
 186             /* Get j neighbor index, and coordinate index */
 187             jnrA             = jjnr[jidx];
 188             jnrB             = jjnr[jidx+1];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191
 192             /* load j atom coordinates */
 193             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                               &jx0,&jy0,&jz0);
 195
 196             /* Calculate displacement vector */
 197             dx00             = _mm_sub_pd(ix0,jx0);
 198             dy00             = _mm_sub_pd(iy0,jy0);
 199             dz00             = _mm_sub_pd(iz0,jz0);
 200             dx10             = _mm_sub_pd(ix1,jx0);
 201             dy10             = _mm_sub_pd(iy1,jy0);
 202             dz10             = _mm_sub_pd(iz1,jz0);
 203             dx20             = _mm_sub_pd(ix2,jx0);
 204             dy20             = _mm_sub_pd(iy2,jy0);
 205             dz20             = _mm_sub_pd(iz2,jz0);
 206
 207             /* Calculate squared distance and things based on it */
 208             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 209             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 210             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 211
 212             rinv00           = sse2_invsqrt_d(rsq00);
 213             rinv10           = sse2_invsqrt_d(rsq10);
 214             rinv20           = sse2_invsqrt_d(rsq20);
 215
 216             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 217             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 218             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 219
 220             /* Load parameters for j particles */
 221             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 222             vdwjidx0A        = 2*vdwtype[jnrA+0];
 223             vdwjidx0B        = 2*vdwtype[jnrB+0];
 224
 225             fjx0             = _mm_setzero_pd();
 226             fjy0             = _mm_setzero_pd();
 227             fjz0             = _mm_setzero_pd();
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             if (gmx_mm_any_lt(rsq00,rcutoff2))
 234             {
 235
 236             r00              = _mm_mul_pd(rsq00,rinv00);
 237
 238             /* Compute parameters for interactions between i and j atoms */
 239             qq00             = _mm_mul_pd(iq0,jq0);
 240             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 241                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 242
 243             /* EWALD ELECTROSTATICS */
 244
 245             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 246             ewrt             = _mm_mul_pd(r00,ewtabscale);
 247             ewitab           = _mm_cvttpd_epi32(ewrt);
 248             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 249             ewitab           = _mm_slli_epi32(ewitab,2);
 250             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 251             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 252             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 253             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 254             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 255             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 256             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 257             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 258             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 259             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 260
 261             /* LENNARD-JONES DISPERSION/REPULSION */
 262
 263             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 264             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 265             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 266             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) ,
 267                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 268             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 269
 270             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             velec            = _mm_and_pd(velec,cutoff_mask);
 274             velecsum         = _mm_add_pd(velecsum,velec);
 275             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 276             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 277
 278             fscal            = _mm_add_pd(felec,fvdw);
 279
 280             fscal            = _mm_and_pd(fscal,cutoff_mask);
 281
 282             /* Calculate temporary vectorial force */
 283             tx               = _mm_mul_pd(fscal,dx00);
 284             ty               = _mm_mul_pd(fscal,dy00);
 285             tz               = _mm_mul_pd(fscal,dz00);
 286
 287             /* Update vectorial force */
 288             fix0             = _mm_add_pd(fix0,tx);
 289             fiy0             = _mm_add_pd(fiy0,ty);
 290             fiz0             = _mm_add_pd(fiz0,tz);
 291
 292             fjx0             = _mm_add_pd(fjx0,tx);
 293             fjy0             = _mm_add_pd(fjy0,ty);
 294             fjz0             = _mm_add_pd(fjz0,tz);
 295
 296             }
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             if (gmx_mm_any_lt(rsq10,rcutoff2))
 303             {
 304
 305             r10              = _mm_mul_pd(rsq10,rinv10);
 306
 307             /* Compute parameters for interactions between i and j atoms */
 308             qq10             = _mm_mul_pd(iq1,jq0);
 309
 310             /* EWALD ELECTROSTATICS */
 311
 312             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 313             ewrt             = _mm_mul_pd(r10,ewtabscale);
 314             ewitab           = _mm_cvttpd_epi32(ewrt);
 315             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 316             ewitab           = _mm_slli_epi32(ewitab,2);
 317             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 318             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 319             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 320             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 321             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 322             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 323             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 324             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 325             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 326             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 327
 328             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velec            = _mm_and_pd(velec,cutoff_mask);
 332             velecsum         = _mm_add_pd(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             fscal            = _mm_and_pd(fscal,cutoff_mask);
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm_mul_pd(fscal,dx10);
 340             ty               = _mm_mul_pd(fscal,dy10);
 341             tz               = _mm_mul_pd(fscal,dz10);
 342
 343             /* Update vectorial force */
 344             fix1             = _mm_add_pd(fix1,tx);
 345             fiy1             = _mm_add_pd(fiy1,ty);
 346             fiz1             = _mm_add_pd(fiz1,tz);
 347
 348             fjx0             = _mm_add_pd(fjx0,tx);
 349             fjy0             = _mm_add_pd(fjy0,ty);
 350             fjz0             = _mm_add_pd(fjz0,tz);
 351
 352             }
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             if (gmx_mm_any_lt(rsq20,rcutoff2))
 359             {
 360
 361             r20              = _mm_mul_pd(rsq20,rinv20);
 362
 363             /* Compute parameters for interactions between i and j atoms */
 364             qq20             = _mm_mul_pd(iq2,jq0);
 365
 366             /* EWALD ELECTROSTATICS */
 367
 368             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 369             ewrt             = _mm_mul_pd(r20,ewtabscale);
 370             ewitab           = _mm_cvttpd_epi32(ewrt);
 371             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 372             ewitab           = _mm_slli_epi32(ewitab,2);
 373             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 374             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 375             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 376             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 377             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 378             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 379             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 380             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 381             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 382             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 383
 384             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velec            = _mm_and_pd(velec,cutoff_mask);
 388             velecsum         = _mm_add_pd(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             fscal            = _mm_and_pd(fscal,cutoff_mask);
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_pd(fscal,dx20);
 396             ty               = _mm_mul_pd(fscal,dy20);
 397             tz               = _mm_mul_pd(fscal,dz20);
 398
 399             /* Update vectorial force */
 400             fix2             = _mm_add_pd(fix2,tx);
 401             fiy2             = _mm_add_pd(fiy2,ty);
 402             fiz2             = _mm_add_pd(fiz2,tz);
 403
 404             fjx0             = _mm_add_pd(fjx0,tx);
 405             fjy0             = _mm_add_pd(fjy0,ty);
 406             fjz0             = _mm_add_pd(fjz0,tz);
 407
 408             }
 409
 410             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 411
 412             /* Inner loop uses 159 flops */
 413         }
 414
 415         if(jidx<j_index_end)
 416         {
 417
 418             jnrA             = jjnr[jidx];
 419             j_coord_offsetA  = DIM*jnrA;
 420
 421             /* load j atom coordinates */
 422             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 423                                               &jx0,&jy0,&jz0);
 424
 425             /* Calculate displacement vector */
 426             dx00             = _mm_sub_pd(ix0,jx0);
 427             dy00             = _mm_sub_pd(iy0,jy0);
 428             dz00             = _mm_sub_pd(iz0,jz0);
 429             dx10             = _mm_sub_pd(ix1,jx0);
 430             dy10             = _mm_sub_pd(iy1,jy0);
 431             dz10             = _mm_sub_pd(iz1,jz0);
 432             dx20             = _mm_sub_pd(ix2,jx0);
 433             dy20             = _mm_sub_pd(iy2,jy0);
 434             dz20             = _mm_sub_pd(iz2,jz0);
 435
 436             /* Calculate squared distance and things based on it */
 437             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 438             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 439             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 440
 441             rinv00           = sse2_invsqrt_d(rsq00);
 442             rinv10           = sse2_invsqrt_d(rsq10);
 443             rinv20           = sse2_invsqrt_d(rsq20);
 444
 445             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 446             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 447             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 448
 449             /* Load parameters for j particles */
 450             jq0              = _mm_load_sd(charge+jnrA+0);
 451             vdwjidx0A        = 2*vdwtype[jnrA+0];
 452
 453             fjx0             = _mm_setzero_pd();
 454             fjy0             = _mm_setzero_pd();
 455             fjz0             = _mm_setzero_pd();
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             if (gmx_mm_any_lt(rsq00,rcutoff2))
 462             {
 463
 464             r00              = _mm_mul_pd(rsq00,rinv00);
 465
 466             /* Compute parameters for interactions between i and j atoms */
 467             qq00             = _mm_mul_pd(iq0,jq0);
 468             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 469
 470             /* EWALD ELECTROSTATICS */
 471
 472             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 473             ewrt             = _mm_mul_pd(r00,ewtabscale);
 474             ewitab           = _mm_cvttpd_epi32(ewrt);
 475             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 476             ewitab           = _mm_slli_epi32(ewitab,2);
 477             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 478             ewtabD           = _mm_setzero_pd();
 479             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 480             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 481             ewtabFn          = _mm_setzero_pd();
 482             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 483             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 484             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 485             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 486             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 487
 488             /* LENNARD-JONES DISPERSION/REPULSION */
 489
 490             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 491             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 492             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 493             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) ,
 494                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 495             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 496
 497             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _mm_and_pd(velec,cutoff_mask);
 501             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 502             velecsum         = _mm_add_pd(velecsum,velec);
 503             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 504             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 505             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 506
 507             fscal            = _mm_add_pd(felec,fvdw);
 508
 509             fscal            = _mm_and_pd(fscal,cutoff_mask);
 510
 511             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = _mm_mul_pd(fscal,dx00);
 515             ty               = _mm_mul_pd(fscal,dy00);
 516             tz               = _mm_mul_pd(fscal,dz00);
 517
 518             /* Update vectorial force */
 519             fix0             = _mm_add_pd(fix0,tx);
 520             fiy0             = _mm_add_pd(fiy0,ty);
 521             fiz0             = _mm_add_pd(fiz0,tz);
 522
 523             fjx0             = _mm_add_pd(fjx0,tx);
 524             fjy0             = _mm_add_pd(fjy0,ty);
 525             fjz0             = _mm_add_pd(fjz0,tz);
 526
 527             }
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             if (gmx_mm_any_lt(rsq10,rcutoff2))
 534             {
 535
 536             r10              = _mm_mul_pd(rsq10,rinv10);
 537
 538             /* Compute parameters for interactions between i and j atoms */
 539             qq10             = _mm_mul_pd(iq1,jq0);
 540
 541             /* EWALD ELECTROSTATICS */
 542
 543             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 544             ewrt             = _mm_mul_pd(r10,ewtabscale);
 545             ewitab           = _mm_cvttpd_epi32(ewrt);
 546             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 547             ewitab           = _mm_slli_epi32(ewitab,2);
 548             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 549             ewtabD           = _mm_setzero_pd();
 550             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 551             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 552             ewtabFn          = _mm_setzero_pd();
 553             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 554             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 555             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 556             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 557             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 558
 559             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 560
 561             /* Update potential sum for this i atom from the interaction with this j atom. */
 562             velec            = _mm_and_pd(velec,cutoff_mask);
 563             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 564             velecsum         = _mm_add_pd(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             fscal            = _mm_and_pd(fscal,cutoff_mask);
 569
 570             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = _mm_mul_pd(fscal,dx10);
 574             ty               = _mm_mul_pd(fscal,dy10);
 575             tz               = _mm_mul_pd(fscal,dz10);
 576
 577             /* Update vectorial force */
 578             fix1             = _mm_add_pd(fix1,tx);
 579             fiy1             = _mm_add_pd(fiy1,ty);
 580             fiz1             = _mm_add_pd(fiz1,tz);
 581
 582             fjx0             = _mm_add_pd(fjx0,tx);
 583             fjy0             = _mm_add_pd(fjy0,ty);
 584             fjz0             = _mm_add_pd(fjz0,tz);
 585
 586             }
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             if (gmx_mm_any_lt(rsq20,rcutoff2))
 593             {
 594
 595             r20              = _mm_mul_pd(rsq20,rinv20);
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq20             = _mm_mul_pd(iq2,jq0);
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 603             ewrt             = _mm_mul_pd(r20,ewtabscale);
 604             ewitab           = _mm_cvttpd_epi32(ewrt);
 605             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 606             ewitab           = _mm_slli_epi32(ewitab,2);
 607             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 608             ewtabD           = _mm_setzero_pd();
 609             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 610             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 611             ewtabFn          = _mm_setzero_pd();
 612             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 613             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 614             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 615             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 616             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 617
 618             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 619
 620             /* Update potential sum for this i atom from the interaction with this j atom. */
 621             velec            = _mm_and_pd(velec,cutoff_mask);
 622             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 623             velecsum         = _mm_add_pd(velecsum,velec);
 624
 625             fscal            = felec;
 626
 627             fscal            = _mm_and_pd(fscal,cutoff_mask);
 628
 629             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = _mm_mul_pd(fscal,dx20);
 633             ty               = _mm_mul_pd(fscal,dy20);
 634             tz               = _mm_mul_pd(fscal,dz20);
 635
 636             /* Update vectorial force */
 637             fix2             = _mm_add_pd(fix2,tx);
 638             fiy2             = _mm_add_pd(fiy2,ty);
 639             fiz2             = _mm_add_pd(fiz2,tz);
 640
 641             fjx0             = _mm_add_pd(fjx0,tx);
 642             fjy0             = _mm_add_pd(fjy0,ty);
 643             fjz0             = _mm_add_pd(fjz0,tz);
 644
 645             }
 646
 647             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 648
 649             /* Inner loop uses 159 flops */
 650         }
 651
 652         /* End of innermost loop */
 653
 654         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 655                                               f+i_coord_offset,fshift+i_shift_offset);
 656
 657         ggid                        = gid[iidx];
 658         /* Update potential energies */
 659         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 660         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 661
 662         /* Increment number of inner iterations */
 663         inneriter                  += j_index_end - j_index_start;
 664
 665         /* Outer loop uses 20 flops */
 666     }
 667
 668     /* Increment number of outer iterations */
 669     outeriter        += nri;
 670
 671     /* Update outer/inner flops */
 672
 673     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
 674 }
 675 /*
 676  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse2_double
 677  * Electrostatics interaction: Ewald
 678  * VdW interaction:            LennardJones
 679  * Geometry:                   Water3-Particle
 680  * Calculate force/pot:        Force
 681  */
 682 void
 683 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse2_double
 684                     (t_nblist                    * gmx_restrict       nlist,
 685                      rvec                        * gmx_restrict          xx,
 686                      rvec                        * gmx_restrict          ff,
 687                      struct t_forcerec           * gmx_restrict          fr,
 688                      t_mdatoms                   * gmx_restrict     mdatoms,
 689                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 690                      t_nrnb                      * gmx_restrict        nrnb)
 691 {
 692     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 693      * just 0 for non-waters.
 694      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 695      * jnr indices corresponding to data put in the four positions in the SIMD register.
 696      */
 697     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 698     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 699     int              jnrA,jnrB;
 700     int              j_coord_offsetA,j_coord_offsetB;
 701     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 702     real             rcutoff_scalar;
 703     real             *shiftvec,*fshift,*x,*f;
 704     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 705     int              vdwioffset0;
 706     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 707     int              vdwioffset1;
 708     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 709     int              vdwioffset2;
 710     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 711     int              vdwjidx0A,vdwjidx0B;
 712     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 713     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 714     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 715     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 716     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 717     real             *charge;
 718     int              nvdwtype;
 719     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 720     int              *vdwtype;
 721     real             *vdwparam;
 722     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 723     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 724     __m128i          ewitab;
 725     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 726     real             *ewtab;
 727     __m128d          dummy_mask,cutoff_mask;
 728     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 729     __m128d          one     = _mm_set1_pd(1.0);
 730     __m128d          two     = _mm_set1_pd(2.0);
 731     x                = xx[0];
 732     f                = ff[0];
 733
 734     nri              = nlist->nri;
 735     iinr             = nlist->iinr;
 736     jindex           = nlist->jindex;
 737     jjnr             = nlist->jjnr;
 738     shiftidx         = nlist->shift;
 739     gid              = nlist->gid;
 740     shiftvec         = fr->shift_vec[0];
 741     fshift           = fr->fshift[0];
 742     facel            = _mm_set1_pd(fr->ic->epsfac);
 743     charge           = mdatoms->chargeA;
 744     nvdwtype         = fr->ntype;
 745     vdwparam         = fr->nbfp;
 746     vdwtype          = mdatoms->typeA;
 747
 748     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 749     ewtab            = fr->ic->tabq_coul_F;
 750     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 751     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 752
 753     /* Setup water-specific parameters */
 754     inr              = nlist->iinr[0];
 755     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 756     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 757     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 758     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 759
 760     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 761     rcutoff_scalar   = fr->ic->rcoulomb;
 762     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 763     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 764
 765     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 766     rvdw             = _mm_set1_pd(fr->ic->rvdw);
 767
 768     /* Avoid stupid compiler warnings */
 769     jnrA = jnrB = 0;
 770     j_coord_offsetA = 0;
 771     j_coord_offsetB = 0;
 772
 773     outeriter        = 0;
 774     inneriter        = 0;
 775
 776     /* Start outer loop over neighborlists */
 777     for(iidx=0; iidx<nri; iidx++)
 778     {
 779         /* Load shift vector for this list */
 780         i_shift_offset   = DIM*shiftidx[iidx];
 781
 782         /* Load limits for loop over neighbors */
 783         j_index_start    = jindex[iidx];
 784         j_index_end      = jindex[iidx+1];
 785
 786         /* Get outer coordinate index */
 787         inr              = iinr[iidx];
 788         i_coord_offset   = DIM*inr;
 789
 790         /* Load i particle coords and add shift vector */
 791         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 792                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 793
 794         fix0             = _mm_setzero_pd();
 795         fiy0             = _mm_setzero_pd();
 796         fiz0             = _mm_setzero_pd();
 797         fix1             = _mm_setzero_pd();
 798         fiy1             = _mm_setzero_pd();
 799         fiz1             = _mm_setzero_pd();
 800         fix2             = _mm_setzero_pd();
 801         fiy2             = _mm_setzero_pd();
 802         fiz2             = _mm_setzero_pd();
 803
 804         /* Start inner kernel loop */
 805         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 806         {
 807
 808             /* Get j neighbor index, and coordinate index */
 809             jnrA             = jjnr[jidx];
 810             jnrB             = jjnr[jidx+1];
 811             j_coord_offsetA  = DIM*jnrA;
 812             j_coord_offsetB  = DIM*jnrB;
 813
 814             /* load j atom coordinates */
 815             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 816                                               &jx0,&jy0,&jz0);
 817
 818             /* Calculate displacement vector */
 819             dx00             = _mm_sub_pd(ix0,jx0);
 820             dy00             = _mm_sub_pd(iy0,jy0);
 821             dz00             = _mm_sub_pd(iz0,jz0);
 822             dx10             = _mm_sub_pd(ix1,jx0);
 823             dy10             = _mm_sub_pd(iy1,jy0);
 824             dz10             = _mm_sub_pd(iz1,jz0);
 825             dx20             = _mm_sub_pd(ix2,jx0);
 826             dy20             = _mm_sub_pd(iy2,jy0);
 827             dz20             = _mm_sub_pd(iz2,jz0);
 828
 829             /* Calculate squared distance and things based on it */
 830             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 831             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 832             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 833
 834             rinv00           = sse2_invsqrt_d(rsq00);
 835             rinv10           = sse2_invsqrt_d(rsq10);
 836             rinv20           = sse2_invsqrt_d(rsq20);
 837
 838             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 839             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 840             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 841
 842             /* Load parameters for j particles */
 843             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 844             vdwjidx0A        = 2*vdwtype[jnrA+0];
 845             vdwjidx0B        = 2*vdwtype[jnrB+0];
 846
 847             fjx0             = _mm_setzero_pd();
 848             fjy0             = _mm_setzero_pd();
 849             fjz0             = _mm_setzero_pd();
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             if (gmx_mm_any_lt(rsq00,rcutoff2))
 856             {
 857
 858             r00              = _mm_mul_pd(rsq00,rinv00);
 859
 860             /* Compute parameters for interactions between i and j atoms */
 861             qq00             = _mm_mul_pd(iq0,jq0);
 862             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 863                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 864
 865             /* EWALD ELECTROSTATICS */
 866
 867             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 868             ewrt             = _mm_mul_pd(r00,ewtabscale);
 869             ewitab           = _mm_cvttpd_epi32(ewrt);
 870             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 871             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 872                                          &ewtabF,&ewtabFn);
 873             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 874             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 875
 876             /* LENNARD-JONES DISPERSION/REPULSION */
 877
 878             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 879             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 880
 881             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 882
 883             fscal            = _mm_add_pd(felec,fvdw);
 884
 885             fscal            = _mm_and_pd(fscal,cutoff_mask);
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = _mm_mul_pd(fscal,dx00);
 889             ty               = _mm_mul_pd(fscal,dy00);
 890             tz               = _mm_mul_pd(fscal,dz00);
 891
 892             /* Update vectorial force */
 893             fix0             = _mm_add_pd(fix0,tx);
 894             fiy0             = _mm_add_pd(fiy0,ty);
 895             fiz0             = _mm_add_pd(fiz0,tz);
 896
 897             fjx0             = _mm_add_pd(fjx0,tx);
 898             fjy0             = _mm_add_pd(fjy0,ty);
 899             fjz0             = _mm_add_pd(fjz0,tz);
 900
 901             }
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             if (gmx_mm_any_lt(rsq10,rcutoff2))
 908             {
 909
 910             r10              = _mm_mul_pd(rsq10,rinv10);
 911
 912             /* Compute parameters for interactions between i and j atoms */
 913             qq10             = _mm_mul_pd(iq1,jq0);
 914
 915             /* EWALD ELECTROSTATICS */
 916
 917             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 918             ewrt             = _mm_mul_pd(r10,ewtabscale);
 919             ewitab           = _mm_cvttpd_epi32(ewrt);
 920             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 921             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 922                                          &ewtabF,&ewtabFn);
 923             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 924             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 927
 928             fscal            = felec;
 929
 930             fscal            = _mm_and_pd(fscal,cutoff_mask);
 931
 932             /* Calculate temporary vectorial force */
 933             tx               = _mm_mul_pd(fscal,dx10);
 934             ty               = _mm_mul_pd(fscal,dy10);
 935             tz               = _mm_mul_pd(fscal,dz10);
 936
 937             /* Update vectorial force */
 938             fix1             = _mm_add_pd(fix1,tx);
 939             fiy1             = _mm_add_pd(fiy1,ty);
 940             fiz1             = _mm_add_pd(fiz1,tz);
 941
 942             fjx0             = _mm_add_pd(fjx0,tx);
 943             fjy0             = _mm_add_pd(fjy0,ty);
 944             fjz0             = _mm_add_pd(fjz0,tz);
 945
 946             }
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             if (gmx_mm_any_lt(rsq20,rcutoff2))
 953             {
 954
 955             r20              = _mm_mul_pd(rsq20,rinv20);
 956
 957             /* Compute parameters for interactions between i and j atoms */
 958             qq20             = _mm_mul_pd(iq2,jq0);
 959
 960             /* EWALD ELECTROSTATICS */
 961
 962             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 963             ewrt             = _mm_mul_pd(r20,ewtabscale);
 964             ewitab           = _mm_cvttpd_epi32(ewrt);
 965             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 966             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 967                                          &ewtabF,&ewtabFn);
 968             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 969             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 970
 971             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 972
 973             fscal            = felec;
 974
 975             fscal            = _mm_and_pd(fscal,cutoff_mask);
 976
 977             /* Calculate temporary vectorial force */
 978             tx               = _mm_mul_pd(fscal,dx20);
 979             ty               = _mm_mul_pd(fscal,dy20);
 980             tz               = _mm_mul_pd(fscal,dz20);
 981
 982             /* Update vectorial force */
 983             fix2             = _mm_add_pd(fix2,tx);
 984             fiy2             = _mm_add_pd(fiy2,ty);
 985             fiz2             = _mm_add_pd(fiz2,tz);
 986
 987             fjx0             = _mm_add_pd(fjx0,tx);
 988             fjy0             = _mm_add_pd(fjy0,ty);
 989             fjz0             = _mm_add_pd(fjz0,tz);
 990
 991             }
 992
 993             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 994
 995             /* Inner loop uses 127 flops */
 996         }
 997
 998         if(jidx<j_index_end)
 999         {
1000
1001             jnrA             = jjnr[jidx];
1002             j_coord_offsetA  = DIM*jnrA;
1003
1004             /* load j atom coordinates */
1005             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1006                                               &jx0,&jy0,&jz0);
1007
1008             /* Calculate displacement vector */
1009             dx00             = _mm_sub_pd(ix0,jx0);
1010             dy00             = _mm_sub_pd(iy0,jy0);
1011             dz00             = _mm_sub_pd(iz0,jz0);
1012             dx10             = _mm_sub_pd(ix1,jx0);
1013             dy10             = _mm_sub_pd(iy1,jy0);
1014             dz10             = _mm_sub_pd(iz1,jz0);
1015             dx20             = _mm_sub_pd(ix2,jx0);
1016             dy20             = _mm_sub_pd(iy2,jy0);
1017             dz20             = _mm_sub_pd(iz2,jz0);
1018
1019             /* Calculate squared distance and things based on it */
1020             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1021             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1022             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1023
1024             rinv00           = sse2_invsqrt_d(rsq00);
1025             rinv10           = sse2_invsqrt_d(rsq10);
1026             rinv20           = sse2_invsqrt_d(rsq20);
1027
1028             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1029             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1030             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1031
1032             /* Load parameters for j particles */
1033             jq0              = _mm_load_sd(charge+jnrA+0);
1034             vdwjidx0A        = 2*vdwtype[jnrA+0];
1035
1036             fjx0             = _mm_setzero_pd();
1037             fjy0             = _mm_setzero_pd();
1038             fjz0             = _mm_setzero_pd();
1039
1040             /**************************
1041              * CALCULATE INTERACTIONS *
1042              **************************/
1043
1044             if (gmx_mm_any_lt(rsq00,rcutoff2))
1045             {
1046
1047             r00              = _mm_mul_pd(rsq00,rinv00);
1048
1049             /* Compute parameters for interactions between i and j atoms */
1050             qq00             = _mm_mul_pd(iq0,jq0);
1051             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1052
1053             /* EWALD ELECTROSTATICS */
1054
1055             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1056             ewrt             = _mm_mul_pd(r00,ewtabscale);
1057             ewitab           = _mm_cvttpd_epi32(ewrt);
1058             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1059             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1060             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1061             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1062
1063             /* LENNARD-JONES DISPERSION/REPULSION */
1064
1065             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1066             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1067
1068             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1069
1070             fscal            = _mm_add_pd(felec,fvdw);
1071
1072             fscal            = _mm_and_pd(fscal,cutoff_mask);
1073
1074             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1075
1076             /* Calculate temporary vectorial force */
1077             tx               = _mm_mul_pd(fscal,dx00);
1078             ty               = _mm_mul_pd(fscal,dy00);
1079             tz               = _mm_mul_pd(fscal,dz00);
1080
1081             /* Update vectorial force */
1082             fix0             = _mm_add_pd(fix0,tx);
1083             fiy0             = _mm_add_pd(fiy0,ty);
1084             fiz0             = _mm_add_pd(fiz0,tz);
1085
1086             fjx0             = _mm_add_pd(fjx0,tx);
1087             fjy0             = _mm_add_pd(fjy0,ty);
1088             fjz0             = _mm_add_pd(fjz0,tz);
1089
1090             }
1091
1092             /**************************
1093              * CALCULATE INTERACTIONS *
1094              **************************/
1095
1096             if (gmx_mm_any_lt(rsq10,rcutoff2))
1097             {
1098
1099             r10              = _mm_mul_pd(rsq10,rinv10);
1100
1101             /* Compute parameters for interactions between i and j atoms */
1102             qq10             = _mm_mul_pd(iq1,jq0);
1103
1104             /* EWALD ELECTROSTATICS */
1105
1106             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1107             ewrt             = _mm_mul_pd(r10,ewtabscale);
1108             ewitab           = _mm_cvttpd_epi32(ewrt);
1109             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1110             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&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(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1113
1114             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1115
1116             fscal            = felec;
1117
1118             fscal            = _mm_and_pd(fscal,cutoff_mask);
1119
1120             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = _mm_mul_pd(fscal,dx10);
1124             ty               = _mm_mul_pd(fscal,dy10);
1125             tz               = _mm_mul_pd(fscal,dz10);
1126
1127             /* Update vectorial force */
1128             fix1             = _mm_add_pd(fix1,tx);
1129             fiy1             = _mm_add_pd(fiy1,ty);
1130             fiz1             = _mm_add_pd(fiz1,tz);
1131
1132             fjx0             = _mm_add_pd(fjx0,tx);
1133             fjy0             = _mm_add_pd(fjy0,ty);
1134             fjz0             = _mm_add_pd(fjz0,tz);
1135
1136             }
1137
1138             /**************************
1139              * CALCULATE INTERACTIONS *
1140              **************************/
1141
1142             if (gmx_mm_any_lt(rsq20,rcutoff2))
1143             {
1144
1145             r20              = _mm_mul_pd(rsq20,rinv20);
1146
1147             /* Compute parameters for interactions between i and j atoms */
1148             qq20             = _mm_mul_pd(iq2,jq0);
1149
1150             /* EWALD ELECTROSTATICS */
1151
1152             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1153             ewrt             = _mm_mul_pd(r20,ewtabscale);
1154             ewitab           = _mm_cvttpd_epi32(ewrt);
1155             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1156             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1157             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1158             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1159
1160             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1161
1162             fscal            = felec;
1163
1164             fscal            = _mm_and_pd(fscal,cutoff_mask);
1165
1166             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167
1168             /* Calculate temporary vectorial force */
1169             tx               = _mm_mul_pd(fscal,dx20);
1170             ty               = _mm_mul_pd(fscal,dy20);
1171             tz               = _mm_mul_pd(fscal,dz20);
1172
1173             /* Update vectorial force */
1174             fix2             = _mm_add_pd(fix2,tx);
1175             fiy2             = _mm_add_pd(fiy2,ty);
1176             fiz2             = _mm_add_pd(fiz2,tz);
1177
1178             fjx0             = _mm_add_pd(fjx0,tx);
1179             fjy0             = _mm_add_pd(fjy0,ty);
1180             fjz0             = _mm_add_pd(fjz0,tz);
1181
1182             }
1183
1184             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1185
1186             /* Inner loop uses 127 flops */
1187         }
1188
1189         /* End of innermost loop */
1190
1191         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1192                                               f+i_coord_offset,fshift+i_shift_offset);
1193
1194         /* Increment number of inner iterations */
1195         inneriter                  += j_index_end - j_index_start;
1196
1197         /* Outer loop uses 18 flops */
1198     }
1199
1200     /* Increment number of outer iterations */
1201     outeriter        += nri;
1202
1203     /* Update outer/inner flops */
1204
1205     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);
1206 }