src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  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     __m128i          ewitab;
 102     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 103     real             *ewtab;
 104     __m128d          dummy_mask,cutoff_mask;
 105     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 106     __m128d          one     = _mm_set1_pd(1.0);
 107     __m128d          two     = _mm_set1_pd(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_pd(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 126     ewtab            = fr->ic->tabq_coul_FDV0;
 127     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 128     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 133     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 134     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 136
 137     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 138     rcutoff_scalar   = fr->rcoulomb;
 139     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 140     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 141
 142     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 143     rvdw             = _mm_set1_pd(fr->rvdw);
 144
 145     /* Avoid stupid compiler warnings */
 146     jnrA = jnrB = 0;
 147     j_coord_offsetA = 0;
 148     j_coord_offsetB = 0;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 169                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 170
 171         fix0             = _mm_setzero_pd();
 172         fiy0             = _mm_setzero_pd();
 173         fiz0             = _mm_setzero_pd();
 174         fix1             = _mm_setzero_pd();
 175         fiy1             = _mm_setzero_pd();
 176         fiz1             = _mm_setzero_pd();
 177         fix2             = _mm_setzero_pd();
 178         fiy2             = _mm_setzero_pd();
 179         fiz2             = _mm_setzero_pd();
 180
 181         /* Reset potential sums */
 182         velecsum         = _mm_setzero_pd();
 183         vvdwsum          = _mm_setzero_pd();
 184
 185         /* Start inner kernel loop */
 186         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 187         {
 188
 189             /* Get j neighbor index, and coordinate index */
 190             jnrA             = jjnr[jidx];
 191             jnrB             = jjnr[jidx+1];
 192             j_coord_offsetA  = DIM*jnrA;
 193             j_coord_offsetB  = DIM*jnrB;
 194
 195             /* load j atom coordinates */
 196             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 197                                               &jx0,&jy0,&jz0);
 198
 199             /* Calculate displacement vector */
 200             dx00             = _mm_sub_pd(ix0,jx0);
 201             dy00             = _mm_sub_pd(iy0,jy0);
 202             dz00             = _mm_sub_pd(iz0,jz0);
 203             dx10             = _mm_sub_pd(ix1,jx0);
 204             dy10             = _mm_sub_pd(iy1,jy0);
 205             dz10             = _mm_sub_pd(iz1,jz0);
 206             dx20             = _mm_sub_pd(ix2,jx0);
 207             dy20             = _mm_sub_pd(iy2,jy0);
 208             dz20             = _mm_sub_pd(iz2,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 212             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 213             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 214
 215             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 216             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 217             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 218
 219             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 220             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 221             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 222
 223             /* Load parameters for j particles */
 224             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 225             vdwjidx0A        = 2*vdwtype[jnrA+0];
 226             vdwjidx0B        = 2*vdwtype[jnrB+0];
 227
 228             fjx0             = _mm_setzero_pd();
 229             fjy0             = _mm_setzero_pd();
 230             fjz0             = _mm_setzero_pd();
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             if (gmx_mm_any_lt(rsq00,rcutoff2))
 237             {
 238
 239             r00              = _mm_mul_pd(rsq00,rinv00);
 240
 241             /* Compute parameters for interactions between i and j atoms */
 242             qq00             = _mm_mul_pd(iq0,jq0);
 243             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 244                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 245
 246             /* EWALD ELECTROSTATICS */
 247
 248             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 249             ewrt             = _mm_mul_pd(r00,ewtabscale);
 250             ewitab           = _mm_cvttpd_epi32(ewrt);
 251             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 252             ewitab           = _mm_slli_epi32(ewitab,2);
 253             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 254             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 255             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 256             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 257             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 258             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 259             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 260             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 261             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 262             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 263
 264             /* LENNARD-JONES DISPERSION/REPULSION */
 265
 266             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 267             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 268             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 269             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) ,
 270                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 271             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 272
 273             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 274
 275             /* Update potential sum for this i atom from the interaction with this j atom. */
 276             velec            = _mm_and_pd(velec,cutoff_mask);
 277             velecsum         = _mm_add_pd(velecsum,velec);
 278             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 279             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 280
 281             fscal            = _mm_add_pd(felec,fvdw);
 282
 283             fscal            = _mm_and_pd(fscal,cutoff_mask);
 284
 285             /* Calculate temporary vectorial force */
 286             tx               = _mm_mul_pd(fscal,dx00);
 287             ty               = _mm_mul_pd(fscal,dy00);
 288             tz               = _mm_mul_pd(fscal,dz00);
 289
 290             /* Update vectorial force */
 291             fix0             = _mm_add_pd(fix0,tx);
 292             fiy0             = _mm_add_pd(fiy0,ty);
 293             fiz0             = _mm_add_pd(fiz0,tz);
 294
 295             fjx0             = _mm_add_pd(fjx0,tx);
 296             fjy0             = _mm_add_pd(fjy0,ty);
 297             fjz0             = _mm_add_pd(fjz0,tz);
 298
 299             }
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (gmx_mm_any_lt(rsq10,rcutoff2))
 306             {
 307
 308             r10              = _mm_mul_pd(rsq10,rinv10);
 309
 310             /* Compute parameters for interactions between i and j atoms */
 311             qq10             = _mm_mul_pd(iq1,jq0);
 312
 313             /* EWALD ELECTROSTATICS */
 314
 315             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 316             ewrt             = _mm_mul_pd(r10,ewtabscale);
 317             ewitab           = _mm_cvttpd_epi32(ewrt);
 318             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 319             ewitab           = _mm_slli_epi32(ewitab,2);
 320             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 321             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 322             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 323             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 324             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 325             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 326             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 327             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 328             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 329             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 330
 331             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _mm_and_pd(velec,cutoff_mask);
 335             velecsum         = _mm_add_pd(velecsum,velec);
 336
 337             fscal            = felec;
 338
 339             fscal            = _mm_and_pd(fscal,cutoff_mask);
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = _mm_mul_pd(fscal,dx10);
 343             ty               = _mm_mul_pd(fscal,dy10);
 344             tz               = _mm_mul_pd(fscal,dz10);
 345
 346             /* Update vectorial force */
 347             fix1             = _mm_add_pd(fix1,tx);
 348             fiy1             = _mm_add_pd(fiy1,ty);
 349             fiz1             = _mm_add_pd(fiz1,tz);
 350
 351             fjx0             = _mm_add_pd(fjx0,tx);
 352             fjy0             = _mm_add_pd(fjy0,ty);
 353             fjz0             = _mm_add_pd(fjz0,tz);
 354
 355             }
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             if (gmx_mm_any_lt(rsq20,rcutoff2))
 362             {
 363
 364             r20              = _mm_mul_pd(rsq20,rinv20);
 365
 366             /* Compute parameters for interactions between i and j atoms */
 367             qq20             = _mm_mul_pd(iq2,jq0);
 368
 369             /* EWALD ELECTROSTATICS */
 370
 371             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 372             ewrt             = _mm_mul_pd(r20,ewtabscale);
 373             ewitab           = _mm_cvttpd_epi32(ewrt);
 374             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 375             ewitab           = _mm_slli_epi32(ewitab,2);
 376             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 377             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 378             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 379             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 380             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 381             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 382             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 383             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 384             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 385             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 386
 387             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velec            = _mm_and_pd(velec,cutoff_mask);
 391             velecsum         = _mm_add_pd(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             fscal            = _mm_and_pd(fscal,cutoff_mask);
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = _mm_mul_pd(fscal,dx20);
 399             ty               = _mm_mul_pd(fscal,dy20);
 400             tz               = _mm_mul_pd(fscal,dz20);
 401
 402             /* Update vectorial force */
 403             fix2             = _mm_add_pd(fix2,tx);
 404             fiy2             = _mm_add_pd(fiy2,ty);
 405             fiz2             = _mm_add_pd(fiz2,tz);
 406
 407             fjx0             = _mm_add_pd(fjx0,tx);
 408             fjy0             = _mm_add_pd(fjy0,ty);
 409             fjz0             = _mm_add_pd(fjz0,tz);
 410
 411             }
 412
 413             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 414
 415             /* Inner loop uses 159 flops */
 416         }
 417
 418         if(jidx<j_index_end)
 419         {
 420
 421             jnrA             = jjnr[jidx];
 422             j_coord_offsetA  = DIM*jnrA;
 423
 424             /* load j atom coordinates */
 425             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 426                                               &jx0,&jy0,&jz0);
 427
 428             /* Calculate displacement vector */
 429             dx00             = _mm_sub_pd(ix0,jx0);
 430             dy00             = _mm_sub_pd(iy0,jy0);
 431             dz00             = _mm_sub_pd(iz0,jz0);
 432             dx10             = _mm_sub_pd(ix1,jx0);
 433             dy10             = _mm_sub_pd(iy1,jy0);
 434             dz10             = _mm_sub_pd(iz1,jz0);
 435             dx20             = _mm_sub_pd(ix2,jx0);
 436             dy20             = _mm_sub_pd(iy2,jy0);
 437             dz20             = _mm_sub_pd(iz2,jz0);
 438
 439             /* Calculate squared distance and things based on it */
 440             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 441             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 442             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 443
 444             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 445             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 446             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 447
 448             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 449             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 450             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 451
 452             /* Load parameters for j particles */
 453             jq0              = _mm_load_sd(charge+jnrA+0);
 454             vdwjidx0A        = 2*vdwtype[jnrA+0];
 455
 456             fjx0             = _mm_setzero_pd();
 457             fjy0             = _mm_setzero_pd();
 458             fjz0             = _mm_setzero_pd();
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             if (gmx_mm_any_lt(rsq00,rcutoff2))
 465             {
 466
 467             r00              = _mm_mul_pd(rsq00,rinv00);
 468
 469             /* Compute parameters for interactions between i and j atoms */
 470             qq00             = _mm_mul_pd(iq0,jq0);
 471             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 472
 473             /* EWALD ELECTROSTATICS */
 474
 475             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 476             ewrt             = _mm_mul_pd(r00,ewtabscale);
 477             ewitab           = _mm_cvttpd_epi32(ewrt);
 478             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 479             ewitab           = _mm_slli_epi32(ewitab,2);
 480             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 481             ewtabD           = _mm_setzero_pd();
 482             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 483             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 484             ewtabFn          = _mm_setzero_pd();
 485             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 486             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 487             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 488             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 489             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 490
 491             /* LENNARD-JONES DISPERSION/REPULSION */
 492
 493             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 494             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 495             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 496             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) ,
 497                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 498             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 499
 500             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 501
 502             /* Update potential sum for this i atom from the interaction with this j atom. */
 503             velec            = _mm_and_pd(velec,cutoff_mask);
 504             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 505             velecsum         = _mm_add_pd(velecsum,velec);
 506             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 507             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 508             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 509
 510             fscal            = _mm_add_pd(felec,fvdw);
 511
 512             fscal            = _mm_and_pd(fscal,cutoff_mask);
 513
 514             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = _mm_mul_pd(fscal,dx00);
 518             ty               = _mm_mul_pd(fscal,dy00);
 519             tz               = _mm_mul_pd(fscal,dz00);
 520
 521             /* Update vectorial force */
 522             fix0             = _mm_add_pd(fix0,tx);
 523             fiy0             = _mm_add_pd(fiy0,ty);
 524             fiz0             = _mm_add_pd(fiz0,tz);
 525
 526             fjx0             = _mm_add_pd(fjx0,tx);
 527             fjy0             = _mm_add_pd(fjy0,ty);
 528             fjz0             = _mm_add_pd(fjz0,tz);
 529
 530             }
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             if (gmx_mm_any_lt(rsq10,rcutoff2))
 537             {
 538
 539             r10              = _mm_mul_pd(rsq10,rinv10);
 540
 541             /* Compute parameters for interactions between i and j atoms */
 542             qq10             = _mm_mul_pd(iq1,jq0);
 543
 544             /* EWALD ELECTROSTATICS */
 545
 546             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 547             ewrt             = _mm_mul_pd(r10,ewtabscale);
 548             ewitab           = _mm_cvttpd_epi32(ewrt);
 549             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 550             ewitab           = _mm_slli_epi32(ewitab,2);
 551             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 552             ewtabD           = _mm_setzero_pd();
 553             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 554             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 555             ewtabFn          = _mm_setzero_pd();
 556             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 557             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 558             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 559             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 560             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 561
 562             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 563
 564             /* Update potential sum for this i atom from the interaction with this j atom. */
 565             velec            = _mm_and_pd(velec,cutoff_mask);
 566             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 567             velecsum         = _mm_add_pd(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             fscal            = _mm_and_pd(fscal,cutoff_mask);
 572
 573             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 574
 575             /* Calculate temporary vectorial force */
 576             tx               = _mm_mul_pd(fscal,dx10);
 577             ty               = _mm_mul_pd(fscal,dy10);
 578             tz               = _mm_mul_pd(fscal,dz10);
 579
 580             /* Update vectorial force */
 581             fix1             = _mm_add_pd(fix1,tx);
 582             fiy1             = _mm_add_pd(fiy1,ty);
 583             fiz1             = _mm_add_pd(fiz1,tz);
 584
 585             fjx0             = _mm_add_pd(fjx0,tx);
 586             fjy0             = _mm_add_pd(fjy0,ty);
 587             fjz0             = _mm_add_pd(fjz0,tz);
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (gmx_mm_any_lt(rsq20,rcutoff2))
 596             {
 597
 598             r20              = _mm_mul_pd(rsq20,rinv20);
 599
 600             /* Compute parameters for interactions between i and j atoms */
 601             qq20             = _mm_mul_pd(iq2,jq0);
 602
 603             /* EWALD ELECTROSTATICS */
 604
 605             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 606             ewrt             = _mm_mul_pd(r20,ewtabscale);
 607             ewitab           = _mm_cvttpd_epi32(ewrt);
 608             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 609             ewitab           = _mm_slli_epi32(ewitab,2);
 610             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 611             ewtabD           = _mm_setzero_pd();
 612             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 613             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 614             ewtabFn          = _mm_setzero_pd();
 615             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 616             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 617             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 618             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 619             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 620
 621             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             velec            = _mm_and_pd(velec,cutoff_mask);
 625             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 626             velecsum         = _mm_add_pd(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             fscal            = _mm_and_pd(fscal,cutoff_mask);
 631
 632             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 633
 634             /* Calculate temporary vectorial force */
 635             tx               = _mm_mul_pd(fscal,dx20);
 636             ty               = _mm_mul_pd(fscal,dy20);
 637             tz               = _mm_mul_pd(fscal,dz20);
 638
 639             /* Update vectorial force */
 640             fix2             = _mm_add_pd(fix2,tx);
 641             fiy2             = _mm_add_pd(fiy2,ty);
 642             fiz2             = _mm_add_pd(fiz2,tz);
 643
 644             fjx0             = _mm_add_pd(fjx0,tx);
 645             fjy0             = _mm_add_pd(fjy0,ty);
 646             fjz0             = _mm_add_pd(fjz0,tz);
 647
 648             }
 649
 650             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 651
 652             /* Inner loop uses 159 flops */
 653         }
 654
 655         /* End of innermost loop */
 656
 657         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 658                                               f+i_coord_offset,fshift+i_shift_offset);
 659
 660         ggid                        = gid[iidx];
 661         /* Update potential energies */
 662         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 663         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 664
 665         /* Increment number of inner iterations */
 666         inneriter                  += j_index_end - j_index_start;
 667
 668         /* Outer loop uses 20 flops */
 669     }
 670
 671     /* Increment number of outer iterations */
 672     outeriter        += nri;
 673
 674     /* Update outer/inner flops */
 675
 676     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
 677 }
 678 /*
 679  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
 680  * Electrostatics interaction: Ewald
 681  * VdW interaction:            LennardJones
 682  * Geometry:                   Water3-Particle
 683  * Calculate force/pot:        Force
 684  */
 685 void
 686 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_sse4_1_double
 687                     (t_nblist                    * gmx_restrict       nlist,
 688                      rvec                        * gmx_restrict          xx,
 689                      rvec                        * gmx_restrict          ff,
 690                      t_forcerec                  * gmx_restrict          fr,
 691                      t_mdatoms                   * gmx_restrict     mdatoms,
 692                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 693                      t_nrnb                      * gmx_restrict        nrnb)
 694 {
 695     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 696      * just 0 for non-waters.
 697      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 698      * jnr indices corresponding to data put in the four positions in the SIMD register.
 699      */
 700     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 701     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 702     int              jnrA,jnrB;
 703     int              j_coord_offsetA,j_coord_offsetB;
 704     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 705     real             rcutoff_scalar;
 706     real             *shiftvec,*fshift,*x,*f;
 707     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 708     int              vdwioffset0;
 709     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 710     int              vdwioffset1;
 711     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 712     int              vdwioffset2;
 713     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 714     int              vdwjidx0A,vdwjidx0B;
 715     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 716     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 717     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 718     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 719     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 720     real             *charge;
 721     int              nvdwtype;
 722     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 723     int              *vdwtype;
 724     real             *vdwparam;
 725     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 726     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 727     __m128i          ewitab;
 728     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 729     real             *ewtab;
 730     __m128d          dummy_mask,cutoff_mask;
 731     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 732     __m128d          one     = _mm_set1_pd(1.0);
 733     __m128d          two     = _mm_set1_pd(2.0);
 734     x                = xx[0];
 735     f                = ff[0];
 736
 737     nri              = nlist->nri;
 738     iinr             = nlist->iinr;
 739     jindex           = nlist->jindex;
 740     jjnr             = nlist->jjnr;
 741     shiftidx         = nlist->shift;
 742     gid              = nlist->gid;
 743     shiftvec         = fr->shift_vec[0];
 744     fshift           = fr->fshift[0];
 745     facel            = _mm_set1_pd(fr->epsfac);
 746     charge           = mdatoms->chargeA;
 747     nvdwtype         = fr->ntype;
 748     vdwparam         = fr->nbfp;
 749     vdwtype          = mdatoms->typeA;
 750
 751     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 752     ewtab            = fr->ic->tabq_coul_F;
 753     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 754     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 755
 756     /* Setup water-specific parameters */
 757     inr              = nlist->iinr[0];
 758     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 759     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 760     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 761     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 762
 763     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 764     rcutoff_scalar   = fr->rcoulomb;
 765     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 766     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 767
 768     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 769     rvdw             = _mm_set1_pd(fr->rvdw);
 770
 771     /* Avoid stupid compiler warnings */
 772     jnrA = jnrB = 0;
 773     j_coord_offsetA = 0;
 774     j_coord_offsetB = 0;
 775
 776     outeriter        = 0;
 777     inneriter        = 0;
 778
 779     /* Start outer loop over neighborlists */
 780     for(iidx=0; iidx<nri; iidx++)
 781     {
 782         /* Load shift vector for this list */
 783         i_shift_offset   = DIM*shiftidx[iidx];
 784
 785         /* Load limits for loop over neighbors */
 786         j_index_start    = jindex[iidx];
 787         j_index_end      = jindex[iidx+1];
 788
 789         /* Get outer coordinate index */
 790         inr              = iinr[iidx];
 791         i_coord_offset   = DIM*inr;
 792
 793         /* Load i particle coords and add shift vector */
 794         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 795                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 796
 797         fix0             = _mm_setzero_pd();
 798         fiy0             = _mm_setzero_pd();
 799         fiz0             = _mm_setzero_pd();
 800         fix1             = _mm_setzero_pd();
 801         fiy1             = _mm_setzero_pd();
 802         fiz1             = _mm_setzero_pd();
 803         fix2             = _mm_setzero_pd();
 804         fiy2             = _mm_setzero_pd();
 805         fiz2             = _mm_setzero_pd();
 806
 807         /* Start inner kernel loop */
 808         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 809         {
 810
 811             /* Get j neighbor index, and coordinate index */
 812             jnrA             = jjnr[jidx];
 813             jnrB             = jjnr[jidx+1];
 814             j_coord_offsetA  = DIM*jnrA;
 815             j_coord_offsetB  = DIM*jnrB;
 816
 817             /* load j atom coordinates */
 818             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 819                                               &jx0,&jy0,&jz0);
 820
 821             /* Calculate displacement vector */
 822             dx00             = _mm_sub_pd(ix0,jx0);
 823             dy00             = _mm_sub_pd(iy0,jy0);
 824             dz00             = _mm_sub_pd(iz0,jz0);
 825             dx10             = _mm_sub_pd(ix1,jx0);
 826             dy10             = _mm_sub_pd(iy1,jy0);
 827             dz10             = _mm_sub_pd(iz1,jz0);
 828             dx20             = _mm_sub_pd(ix2,jx0);
 829             dy20             = _mm_sub_pd(iy2,jy0);
 830             dz20             = _mm_sub_pd(iz2,jz0);
 831
 832             /* Calculate squared distance and things based on it */
 833             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 834             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 835             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 836
 837             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 838             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 839             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 840
 841             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 842             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 843             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 844
 845             /* Load parameters for j particles */
 846             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 847             vdwjidx0A        = 2*vdwtype[jnrA+0];
 848             vdwjidx0B        = 2*vdwtype[jnrB+0];
 849
 850             fjx0             = _mm_setzero_pd();
 851             fjy0             = _mm_setzero_pd();
 852             fjz0             = _mm_setzero_pd();
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             if (gmx_mm_any_lt(rsq00,rcutoff2))
 859             {
 860
 861             r00              = _mm_mul_pd(rsq00,rinv00);
 862
 863             /* Compute parameters for interactions between i and j atoms */
 864             qq00             = _mm_mul_pd(iq0,jq0);
 865             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 866                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 867
 868             /* EWALD ELECTROSTATICS */
 869
 870             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 871             ewrt             = _mm_mul_pd(r00,ewtabscale);
 872             ewitab           = _mm_cvttpd_epi32(ewrt);
 873             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 874             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 875                                          &ewtabF,&ewtabFn);
 876             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 877             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 878
 879             /* LENNARD-JONES DISPERSION/REPULSION */
 880
 881             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 882             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 883
 884             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 885
 886             fscal            = _mm_add_pd(felec,fvdw);
 887
 888             fscal            = _mm_and_pd(fscal,cutoff_mask);
 889
 890             /* Calculate temporary vectorial force */
 891             tx               = _mm_mul_pd(fscal,dx00);
 892             ty               = _mm_mul_pd(fscal,dy00);
 893             tz               = _mm_mul_pd(fscal,dz00);
 894
 895             /* Update vectorial force */
 896             fix0             = _mm_add_pd(fix0,tx);
 897             fiy0             = _mm_add_pd(fiy0,ty);
 898             fiz0             = _mm_add_pd(fiz0,tz);
 899
 900             fjx0             = _mm_add_pd(fjx0,tx);
 901             fjy0             = _mm_add_pd(fjy0,ty);
 902             fjz0             = _mm_add_pd(fjz0,tz);
 903
 904             }
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             if (gmx_mm_any_lt(rsq10,rcutoff2))
 911             {
 912
 913             r10              = _mm_mul_pd(rsq10,rinv10);
 914
 915             /* Compute parameters for interactions between i and j atoms */
 916             qq10             = _mm_mul_pd(iq1,jq0);
 917
 918             /* EWALD ELECTROSTATICS */
 919
 920             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 921             ewrt             = _mm_mul_pd(r10,ewtabscale);
 922             ewitab           = _mm_cvttpd_epi32(ewrt);
 923             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 924             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 925                                          &ewtabF,&ewtabFn);
 926             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 927             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 928
 929             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 930
 931             fscal            = felec;
 932
 933             fscal            = _mm_and_pd(fscal,cutoff_mask);
 934
 935             /* Calculate temporary vectorial force */
 936             tx               = _mm_mul_pd(fscal,dx10);
 937             ty               = _mm_mul_pd(fscal,dy10);
 938             tz               = _mm_mul_pd(fscal,dz10);
 939
 940             /* Update vectorial force */
 941             fix1             = _mm_add_pd(fix1,tx);
 942             fiy1             = _mm_add_pd(fiy1,ty);
 943             fiz1             = _mm_add_pd(fiz1,tz);
 944
 945             fjx0             = _mm_add_pd(fjx0,tx);
 946             fjy0             = _mm_add_pd(fjy0,ty);
 947             fjz0             = _mm_add_pd(fjz0,tz);
 948
 949             }
 950
 951             /**************************
 952              * CALCULATE INTERACTIONS *
 953              **************************/
 954
 955             if (gmx_mm_any_lt(rsq20,rcutoff2))
 956             {
 957
 958             r20              = _mm_mul_pd(rsq20,rinv20);
 959
 960             /* Compute parameters for interactions between i and j atoms */
 961             qq20             = _mm_mul_pd(iq2,jq0);
 962
 963             /* EWALD ELECTROSTATICS */
 964
 965             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 966             ewrt             = _mm_mul_pd(r20,ewtabscale);
 967             ewitab           = _mm_cvttpd_epi32(ewrt);
 968             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 969             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 970                                          &ewtabF,&ewtabFn);
 971             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 972             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 973
 974             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 975
 976             fscal            = felec;
 977
 978             fscal            = _mm_and_pd(fscal,cutoff_mask);
 979
 980             /* Calculate temporary vectorial force */
 981             tx               = _mm_mul_pd(fscal,dx20);
 982             ty               = _mm_mul_pd(fscal,dy20);
 983             tz               = _mm_mul_pd(fscal,dz20);
 984
 985             /* Update vectorial force */
 986             fix2             = _mm_add_pd(fix2,tx);
 987             fiy2             = _mm_add_pd(fiy2,ty);
 988             fiz2             = _mm_add_pd(fiz2,tz);
 989
 990             fjx0             = _mm_add_pd(fjx0,tx);
 991             fjy0             = _mm_add_pd(fjy0,ty);
 992             fjz0             = _mm_add_pd(fjz0,tz);
 993
 994             }
 995
 996             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 997
 998             /* Inner loop uses 127 flops */
 999         }
1000
1001         if(jidx<j_index_end)
1002         {
1003
1004             jnrA             = jjnr[jidx];
1005             j_coord_offsetA  = DIM*jnrA;
1006
1007             /* load j atom coordinates */
1008             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1009                                               &jx0,&jy0,&jz0);
1010
1011             /* Calculate displacement vector */
1012             dx00             = _mm_sub_pd(ix0,jx0);
1013             dy00             = _mm_sub_pd(iy0,jy0);
1014             dz00             = _mm_sub_pd(iz0,jz0);
1015             dx10             = _mm_sub_pd(ix1,jx0);
1016             dy10             = _mm_sub_pd(iy1,jy0);
1017             dz10             = _mm_sub_pd(iz1,jz0);
1018             dx20             = _mm_sub_pd(ix2,jx0);
1019             dy20             = _mm_sub_pd(iy2,jy0);
1020             dz20             = _mm_sub_pd(iz2,jz0);
1021
1022             /* Calculate squared distance and things based on it */
1023             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1024             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1025             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1026
1027             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1028             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1029             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1030
1031             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1032             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1033             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1034
1035             /* Load parameters for j particles */
1036             jq0              = _mm_load_sd(charge+jnrA+0);
1037             vdwjidx0A        = 2*vdwtype[jnrA+0];
1038
1039             fjx0             = _mm_setzero_pd();
1040             fjy0             = _mm_setzero_pd();
1041             fjz0             = _mm_setzero_pd();
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             if (gmx_mm_any_lt(rsq00,rcutoff2))
1048             {
1049
1050             r00              = _mm_mul_pd(rsq00,rinv00);
1051
1052             /* Compute parameters for interactions between i and j atoms */
1053             qq00             = _mm_mul_pd(iq0,jq0);
1054             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1055
1056             /* EWALD ELECTROSTATICS */
1057
1058             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1059             ewrt             = _mm_mul_pd(r00,ewtabscale);
1060             ewitab           = _mm_cvttpd_epi32(ewrt);
1061             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1062             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1063             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1064             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1065
1066             /* LENNARD-JONES DISPERSION/REPULSION */
1067
1068             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1069             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1070
1071             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1072
1073             fscal            = _mm_add_pd(felec,fvdw);
1074
1075             fscal            = _mm_and_pd(fscal,cutoff_mask);
1076
1077             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm_mul_pd(fscal,dx00);
1081             ty               = _mm_mul_pd(fscal,dy00);
1082             tz               = _mm_mul_pd(fscal,dz00);
1083
1084             /* Update vectorial force */
1085             fix0             = _mm_add_pd(fix0,tx);
1086             fiy0             = _mm_add_pd(fiy0,ty);
1087             fiz0             = _mm_add_pd(fiz0,tz);
1088
1089             fjx0             = _mm_add_pd(fjx0,tx);
1090             fjy0             = _mm_add_pd(fjy0,ty);
1091             fjz0             = _mm_add_pd(fjz0,tz);
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (gmx_mm_any_lt(rsq10,rcutoff2))
1100             {
1101
1102             r10              = _mm_mul_pd(rsq10,rinv10);
1103
1104             /* Compute parameters for interactions between i and j atoms */
1105             qq10             = _mm_mul_pd(iq1,jq0);
1106
1107             /* EWALD ELECTROSTATICS */
1108
1109             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110             ewrt             = _mm_mul_pd(r10,ewtabscale);
1111             ewitab           = _mm_cvttpd_epi32(ewrt);
1112             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1113             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1114             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1115             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1116
1117             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1118
1119             fscal            = felec;
1120
1121             fscal            = _mm_and_pd(fscal,cutoff_mask);
1122
1123             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1124
1125             /* Calculate temporary vectorial force */
1126             tx               = _mm_mul_pd(fscal,dx10);
1127             ty               = _mm_mul_pd(fscal,dy10);
1128             tz               = _mm_mul_pd(fscal,dz10);
1129
1130             /* Update vectorial force */
1131             fix1             = _mm_add_pd(fix1,tx);
1132             fiy1             = _mm_add_pd(fiy1,ty);
1133             fiz1             = _mm_add_pd(fiz1,tz);
1134
1135             fjx0             = _mm_add_pd(fjx0,tx);
1136             fjy0             = _mm_add_pd(fjy0,ty);
1137             fjz0             = _mm_add_pd(fjz0,tz);
1138
1139             }
1140
1141             /**************************
1142              * CALCULATE INTERACTIONS *
1143              **************************/
1144
1145             if (gmx_mm_any_lt(rsq20,rcutoff2))
1146             {
1147
1148             r20              = _mm_mul_pd(rsq20,rinv20);
1149
1150             /* Compute parameters for interactions between i and j atoms */
1151             qq20             = _mm_mul_pd(iq2,jq0);
1152
1153             /* EWALD ELECTROSTATICS */
1154
1155             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156             ewrt             = _mm_mul_pd(r20,ewtabscale);
1157             ewitab           = _mm_cvttpd_epi32(ewrt);
1158             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1159             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1160             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1161             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1162
1163             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1164
1165             fscal            = felec;
1166
1167             fscal            = _mm_and_pd(fscal,cutoff_mask);
1168
1169             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm_mul_pd(fscal,dx20);
1173             ty               = _mm_mul_pd(fscal,dy20);
1174             tz               = _mm_mul_pd(fscal,dz20);
1175
1176             /* Update vectorial force */
1177             fix2             = _mm_add_pd(fix2,tx);
1178             fiy2             = _mm_add_pd(fiy2,ty);
1179             fiz2             = _mm_add_pd(fiz2,tz);
1180
1181             fjx0             = _mm_add_pd(fjx0,tx);
1182             fjy0             = _mm_add_pd(fjy0,ty);
1183             fjz0             = _mm_add_pd(fjz0,tz);
1184
1185             }
1186
1187             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1188
1189             /* Inner loop uses 127 flops */
1190         }
1191
1192         /* End of innermost loop */
1193
1194         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1195                                               f+i_coord_offset,fshift+i_shift_offset);
1196
1197         /* Increment number of inner iterations */
1198         inneriter                  += j_index_end - j_index_start;
1199
1200         /* Outer loop uses 18 flops */
1201     }
1202
1203     /* Increment number of outer iterations */
1204     outeriter        += nri;
1205
1206     /* Update outer/inner flops */
1207
1208     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);
1209 }