src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128i          ewitab;
  89     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  90     real             *ewtab;
  91     __m128d          dummy_mask,cutoff_mask;
  92     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  93     __m128d          one     = _mm_set1_pd(1.0);
  94     __m128d          two     = _mm_set1_pd(2.0);
  95     x                = xx[0];
  96     f                = ff[0];
  97
  98     nri              = nlist->nri;
  99     iinr             = nlist->iinr;
 100     jindex           = nlist->jindex;
 101     jjnr             = nlist->jjnr;
 102     shiftidx         = nlist->shift;
 103     gid              = nlist->gid;
 104     shiftvec         = fr->shift_vec[0];
 105     fshift           = fr->fshift[0];
 106     facel            = _mm_set1_pd(fr->epsfac);
 107     charge           = mdatoms->chargeA;
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 113     ewtab            = fr->ic->tabq_coul_FDV0;
 114     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 115     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 116
 117     /* Setup water-specific parameters */
 118     inr              = nlist->iinr[0];
 119     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 120     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 121     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 122     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 123
 124     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 125     rcutoff_scalar   = fr->rcoulomb;
 126     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 127     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 128
 129     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 130     rvdw             = _mm_set1_pd(fr->rvdw);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 156                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 157
 158         fix0             = _mm_setzero_pd();
 159         fiy0             = _mm_setzero_pd();
 160         fiz0             = _mm_setzero_pd();
 161         fix1             = _mm_setzero_pd();
 162         fiy1             = _mm_setzero_pd();
 163         fiz1             = _mm_setzero_pd();
 164         fix2             = _mm_setzero_pd();
 165         fiy2             = _mm_setzero_pd();
 166         fiz2             = _mm_setzero_pd();
 167         fix3             = _mm_setzero_pd();
 168         fiy3             = _mm_setzero_pd();
 169         fiz3             = _mm_setzero_pd();
 170
 171         /* Reset potential sums */
 172         velecsum         = _mm_setzero_pd();
 173         vvdwsum          = _mm_setzero_pd();
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 177         {
 178
 179             /* Get j neighbor index, and coordinate index */
 180             jnrA             = jjnr[jidx];
 181             jnrB             = jjnr[jidx+1];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184
 185             /* load j atom coordinates */
 186             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm_sub_pd(ix0,jx0);
 191             dy00             = _mm_sub_pd(iy0,jy0);
 192             dz00             = _mm_sub_pd(iz0,jz0);
 193             dx10             = _mm_sub_pd(ix1,jx0);
 194             dy10             = _mm_sub_pd(iy1,jy0);
 195             dz10             = _mm_sub_pd(iz1,jz0);
 196             dx20             = _mm_sub_pd(ix2,jx0);
 197             dy20             = _mm_sub_pd(iy2,jy0);
 198             dz20             = _mm_sub_pd(iz2,jz0);
 199             dx30             = _mm_sub_pd(ix3,jx0);
 200             dy30             = _mm_sub_pd(iy3,jy0);
 201             dz30             = _mm_sub_pd(iz3,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 205             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 206             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 207             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 208
 209             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 210             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 211             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 212
 213             rinvsq00         = gmx_mm_inv_pd(rsq00);
 214             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 215             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 216             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 217
 218             /* Load parameters for j particles */
 219             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 220             vdwjidx0A        = 2*vdwtype[jnrA+0];
 221             vdwjidx0B        = 2*vdwtype[jnrB+0];
 222
 223             fjx0             = _mm_setzero_pd();
 224             fjy0             = _mm_setzero_pd();
 225             fjz0             = _mm_setzero_pd();
 226
 227             /**************************
 228              * CALCULATE INTERACTIONS *
 229              **************************/
 230
 231             if (gmx_mm_any_lt(rsq00,rcutoff2))
 232             {
 233
 234             /* Compute parameters for interactions between i and j atoms */
 235             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 236                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 237
 238             /* LENNARD-JONES DISPERSION/REPULSION */
 239
 240             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 241             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 242             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 243             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) ,
 244                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 245             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 246
 247             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 248
 249             /* Update potential sum for this i atom from the interaction with this j atom. */
 250             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 251             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 252
 253             fscal            = fvdw;
 254
 255             fscal            = _mm_and_pd(fscal,cutoff_mask);
 256
 257             /* Calculate temporary vectorial force */
 258             tx               = _mm_mul_pd(fscal,dx00);
 259             ty               = _mm_mul_pd(fscal,dy00);
 260             tz               = _mm_mul_pd(fscal,dz00);
 261
 262             /* Update vectorial force */
 263             fix0             = _mm_add_pd(fix0,tx);
 264             fiy0             = _mm_add_pd(fiy0,ty);
 265             fiz0             = _mm_add_pd(fiz0,tz);
 266
 267             fjx0             = _mm_add_pd(fjx0,tx);
 268             fjy0             = _mm_add_pd(fjy0,ty);
 269             fjz0             = _mm_add_pd(fjz0,tz);
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (gmx_mm_any_lt(rsq10,rcutoff2))
 278             {
 279
 280             r10              = _mm_mul_pd(rsq10,rinv10);
 281
 282             /* Compute parameters for interactions between i and j atoms */
 283             qq10             = _mm_mul_pd(iq1,jq0);
 284
 285             /* EWALD ELECTROSTATICS */
 286
 287             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 288             ewrt             = _mm_mul_pd(r10,ewtabscale);
 289             ewitab           = _mm_cvttpd_epi32(ewrt);
 290             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 291             ewitab           = _mm_slli_epi32(ewitab,2);
 292             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 293             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 294             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 295             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 296             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 297             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 298             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 299             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 300             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 301             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 302
 303             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             velec            = _mm_and_pd(velec,cutoff_mask);
 307             velecsum         = _mm_add_pd(velecsum,velec);
 308
 309             fscal            = felec;
 310
 311             fscal            = _mm_and_pd(fscal,cutoff_mask);
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_pd(fscal,dx10);
 315             ty               = _mm_mul_pd(fscal,dy10);
 316             tz               = _mm_mul_pd(fscal,dz10);
 317
 318             /* Update vectorial force */
 319             fix1             = _mm_add_pd(fix1,tx);
 320             fiy1             = _mm_add_pd(fiy1,ty);
 321             fiz1             = _mm_add_pd(fiz1,tz);
 322
 323             fjx0             = _mm_add_pd(fjx0,tx);
 324             fjy0             = _mm_add_pd(fjy0,ty);
 325             fjz0             = _mm_add_pd(fjz0,tz);
 326
 327             }
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             if (gmx_mm_any_lt(rsq20,rcutoff2))
 334             {
 335
 336             r20              = _mm_mul_pd(rsq20,rinv20);
 337
 338             /* Compute parameters for interactions between i and j atoms */
 339             qq20             = _mm_mul_pd(iq2,jq0);
 340
 341             /* EWALD ELECTROSTATICS */
 342
 343             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 344             ewrt             = _mm_mul_pd(r20,ewtabscale);
 345             ewitab           = _mm_cvttpd_epi32(ewrt);
 346             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 347             ewitab           = _mm_slli_epi32(ewitab,2);
 348             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 349             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 350             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 351             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 352             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 353             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 354             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 355             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 356             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 357             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 358
 359             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velec            = _mm_and_pd(velec,cutoff_mask);
 363             velecsum         = _mm_add_pd(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             fscal            = _mm_and_pd(fscal,cutoff_mask);
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_pd(fscal,dx20);
 371             ty               = _mm_mul_pd(fscal,dy20);
 372             tz               = _mm_mul_pd(fscal,dz20);
 373
 374             /* Update vectorial force */
 375             fix2             = _mm_add_pd(fix2,tx);
 376             fiy2             = _mm_add_pd(fiy2,ty);
 377             fiz2             = _mm_add_pd(fiz2,tz);
 378
 379             fjx0             = _mm_add_pd(fjx0,tx);
 380             fjy0             = _mm_add_pd(fjy0,ty);
 381             fjz0             = _mm_add_pd(fjz0,tz);
 382
 383             }
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             if (gmx_mm_any_lt(rsq30,rcutoff2))
 390             {
 391
 392             r30              = _mm_mul_pd(rsq30,rinv30);
 393
 394             /* Compute parameters for interactions between i and j atoms */
 395             qq30             = _mm_mul_pd(iq3,jq0);
 396
 397             /* EWALD ELECTROSTATICS */
 398
 399             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 400             ewrt             = _mm_mul_pd(r30,ewtabscale);
 401             ewitab           = _mm_cvttpd_epi32(ewrt);
 402             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 403             ewitab           = _mm_slli_epi32(ewitab,2);
 404             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 405             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 406             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 407             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 408             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 409             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 410             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 411             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 412             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
 413             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 414
 415             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm_and_pd(velec,cutoff_mask);
 419             velecsum         = _mm_add_pd(velecsum,velec);
 420
 421             fscal            = felec;
 422
 423             fscal            = _mm_and_pd(fscal,cutoff_mask);
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = _mm_mul_pd(fscal,dx30);
 427             ty               = _mm_mul_pd(fscal,dy30);
 428             tz               = _mm_mul_pd(fscal,dz30);
 429
 430             /* Update vectorial force */
 431             fix3             = _mm_add_pd(fix3,tx);
 432             fiy3             = _mm_add_pd(fiy3,ty);
 433             fiz3             = _mm_add_pd(fiz3,tz);
 434
 435             fjx0             = _mm_add_pd(fjx0,tx);
 436             fjy0             = _mm_add_pd(fjy0,ty);
 437             fjz0             = _mm_add_pd(fjz0,tz);
 438
 439             }
 440
 441             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 442
 443             /* Inner loop uses 182 flops */
 444         }
 445
 446         if(jidx<j_index_end)
 447         {
 448
 449             jnrA             = jjnr[jidx];
 450             j_coord_offsetA  = DIM*jnrA;
 451
 452             /* load j atom coordinates */
 453             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 454                                               &jx0,&jy0,&jz0);
 455
 456             /* Calculate displacement vector */
 457             dx00             = _mm_sub_pd(ix0,jx0);
 458             dy00             = _mm_sub_pd(iy0,jy0);
 459             dz00             = _mm_sub_pd(iz0,jz0);
 460             dx10             = _mm_sub_pd(ix1,jx0);
 461             dy10             = _mm_sub_pd(iy1,jy0);
 462             dz10             = _mm_sub_pd(iz1,jz0);
 463             dx20             = _mm_sub_pd(ix2,jx0);
 464             dy20             = _mm_sub_pd(iy2,jy0);
 465             dz20             = _mm_sub_pd(iz2,jz0);
 466             dx30             = _mm_sub_pd(ix3,jx0);
 467             dy30             = _mm_sub_pd(iy3,jy0);
 468             dz30             = _mm_sub_pd(iz3,jz0);
 469
 470             /* Calculate squared distance and things based on it */
 471             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 472             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 473             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 474             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 475
 476             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 477             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 478             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 479
 480             rinvsq00         = gmx_mm_inv_pd(rsq00);
 481             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 482             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 483             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 484
 485             /* Load parameters for j particles */
 486             jq0              = _mm_load_sd(charge+jnrA+0);
 487             vdwjidx0A        = 2*vdwtype[jnrA+0];
 488
 489             fjx0             = _mm_setzero_pd();
 490             fjy0             = _mm_setzero_pd();
 491             fjz0             = _mm_setzero_pd();
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             if (gmx_mm_any_lt(rsq00,rcutoff2))
 498             {
 499
 500             /* Compute parameters for interactions between i and j atoms */
 501             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 502
 503             /* LENNARD-JONES DISPERSION/REPULSION */
 504
 505             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 506             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 507             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 508             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) ,
 509                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 510             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 511
 512             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 513
 514             /* Update potential sum for this i atom from the interaction with this j atom. */
 515             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 516             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 517             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 518
 519             fscal            = fvdw;
 520
 521             fscal            = _mm_and_pd(fscal,cutoff_mask);
 522
 523             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = _mm_mul_pd(fscal,dx00);
 527             ty               = _mm_mul_pd(fscal,dy00);
 528             tz               = _mm_mul_pd(fscal,dz00);
 529
 530             /* Update vectorial force */
 531             fix0             = _mm_add_pd(fix0,tx);
 532             fiy0             = _mm_add_pd(fiy0,ty);
 533             fiz0             = _mm_add_pd(fiz0,tz);
 534
 535             fjx0             = _mm_add_pd(fjx0,tx);
 536             fjy0             = _mm_add_pd(fjy0,ty);
 537             fjz0             = _mm_add_pd(fjz0,tz);
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (gmx_mm_any_lt(rsq10,rcutoff2))
 546             {
 547
 548             r10              = _mm_mul_pd(rsq10,rinv10);
 549
 550             /* Compute parameters for interactions between i and j atoms */
 551             qq10             = _mm_mul_pd(iq1,jq0);
 552
 553             /* EWALD ELECTROSTATICS */
 554
 555             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 556             ewrt             = _mm_mul_pd(r10,ewtabscale);
 557             ewitab           = _mm_cvttpd_epi32(ewrt);
 558             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 559             ewitab           = _mm_slli_epi32(ewitab,2);
 560             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 561             ewtabD           = _mm_setzero_pd();
 562             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 563             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 564             ewtabFn          = _mm_setzero_pd();
 565             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 566             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 567             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 568             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 569             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 570
 571             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velec            = _mm_and_pd(velec,cutoff_mask);
 575             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 576             velecsum         = _mm_add_pd(velecsum,velec);
 577
 578             fscal            = felec;
 579
 580             fscal            = _mm_and_pd(fscal,cutoff_mask);
 581
 582             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = _mm_mul_pd(fscal,dx10);
 586             ty               = _mm_mul_pd(fscal,dy10);
 587             tz               = _mm_mul_pd(fscal,dz10);
 588
 589             /* Update vectorial force */
 590             fix1             = _mm_add_pd(fix1,tx);
 591             fiy1             = _mm_add_pd(fiy1,ty);
 592             fiz1             = _mm_add_pd(fiz1,tz);
 593
 594             fjx0             = _mm_add_pd(fjx0,tx);
 595             fjy0             = _mm_add_pd(fjy0,ty);
 596             fjz0             = _mm_add_pd(fjz0,tz);
 597
 598             }
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             if (gmx_mm_any_lt(rsq20,rcutoff2))
 605             {
 606
 607             r20              = _mm_mul_pd(rsq20,rinv20);
 608
 609             /* Compute parameters for interactions between i and j atoms */
 610             qq20             = _mm_mul_pd(iq2,jq0);
 611
 612             /* EWALD ELECTROSTATICS */
 613
 614             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 615             ewrt             = _mm_mul_pd(r20,ewtabscale);
 616             ewitab           = _mm_cvttpd_epi32(ewrt);
 617             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 618             ewitab           = _mm_slli_epi32(ewitab,2);
 619             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 620             ewtabD           = _mm_setzero_pd();
 621             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 622             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 623             ewtabFn          = _mm_setzero_pd();
 624             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 625             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 626             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 627             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 628             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 629
 630             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 631
 632             /* Update potential sum for this i atom from the interaction with this j atom. */
 633             velec            = _mm_and_pd(velec,cutoff_mask);
 634             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 635             velecsum         = _mm_add_pd(velecsum,velec);
 636
 637             fscal            = felec;
 638
 639             fscal            = _mm_and_pd(fscal,cutoff_mask);
 640
 641             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 642
 643             /* Calculate temporary vectorial force */
 644             tx               = _mm_mul_pd(fscal,dx20);
 645             ty               = _mm_mul_pd(fscal,dy20);
 646             tz               = _mm_mul_pd(fscal,dz20);
 647
 648             /* Update vectorial force */
 649             fix2             = _mm_add_pd(fix2,tx);
 650             fiy2             = _mm_add_pd(fiy2,ty);
 651             fiz2             = _mm_add_pd(fiz2,tz);
 652
 653             fjx0             = _mm_add_pd(fjx0,tx);
 654             fjy0             = _mm_add_pd(fjy0,ty);
 655             fjz0             = _mm_add_pd(fjz0,tz);
 656
 657             }
 658
 659             /**************************
 660              * CALCULATE INTERACTIONS *
 661              **************************/
 662
 663             if (gmx_mm_any_lt(rsq30,rcutoff2))
 664             {
 665
 666             r30              = _mm_mul_pd(rsq30,rinv30);
 667
 668             /* Compute parameters for interactions between i and j atoms */
 669             qq30             = _mm_mul_pd(iq3,jq0);
 670
 671             /* EWALD ELECTROSTATICS */
 672
 673             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 674             ewrt             = _mm_mul_pd(r30,ewtabscale);
 675             ewitab           = _mm_cvttpd_epi32(ewrt);
 676             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 677             ewitab           = _mm_slli_epi32(ewitab,2);
 678             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 679             ewtabD           = _mm_setzero_pd();
 680             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 681             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 682             ewtabFn          = _mm_setzero_pd();
 683             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 684             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 685             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 686             velec            = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
 687             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 688
 689             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 690
 691             /* Update potential sum for this i atom from the interaction with this j atom. */
 692             velec            = _mm_and_pd(velec,cutoff_mask);
 693             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 694             velecsum         = _mm_add_pd(velecsum,velec);
 695
 696             fscal            = felec;
 697
 698             fscal            = _mm_and_pd(fscal,cutoff_mask);
 699
 700             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 701
 702             /* Calculate temporary vectorial force */
 703             tx               = _mm_mul_pd(fscal,dx30);
 704             ty               = _mm_mul_pd(fscal,dy30);
 705             tz               = _mm_mul_pd(fscal,dz30);
 706
 707             /* Update vectorial force */
 708             fix3             = _mm_add_pd(fix3,tx);
 709             fiy3             = _mm_add_pd(fiy3,ty);
 710             fiz3             = _mm_add_pd(fiz3,tz);
 711
 712             fjx0             = _mm_add_pd(fjx0,tx);
 713             fjy0             = _mm_add_pd(fjy0,ty);
 714             fjz0             = _mm_add_pd(fjz0,tz);
 715
 716             }
 717
 718             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 719
 720             /* Inner loop uses 182 flops */
 721         }
 722
 723         /* End of innermost loop */
 724
 725         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 726                                               f+i_coord_offset,fshift+i_shift_offset);
 727
 728         ggid                        = gid[iidx];
 729         /* Update potential energies */
 730         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 731         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 732
 733         /* Increment number of inner iterations */
 734         inneriter                  += j_index_end - j_index_start;
 735
 736         /* Outer loop uses 26 flops */
 737     }
 738
 739     /* Increment number of outer iterations */
 740     outeriter        += nri;
 741
 742     /* Update outer/inner flops */
 743
 744     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
 745 }
 746 /*
 747  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_double
 748  * Electrostatics interaction: Ewald
 749  * VdW interaction:            LennardJones
 750  * Geometry:                   Water4-Particle
 751  * Calculate force/pot:        Force
 752  */
 753 void
 754 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_double
 755                     (t_nblist * gmx_restrict                nlist,
 756                      rvec * gmx_restrict                    xx,
 757                      rvec * gmx_restrict                    ff,
 758                      t_forcerec * gmx_restrict              fr,
 759                      t_mdatoms * gmx_restrict               mdatoms,
 760                      nb_kernel_data_t * gmx_restrict        kernel_data,
 761                      t_nrnb * gmx_restrict                  nrnb)
 762 {
 763     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 764      * just 0 for non-waters.
 765      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 766      * jnr indices corresponding to data put in the four positions in the SIMD register.
 767      */
 768     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 769     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 770     int              jnrA,jnrB;
 771     int              j_coord_offsetA,j_coord_offsetB;
 772     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 773     real             rcutoff_scalar;
 774     real             *shiftvec,*fshift,*x,*f;
 775     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 776     int              vdwioffset0;
 777     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 778     int              vdwioffset1;
 779     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 780     int              vdwioffset2;
 781     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 782     int              vdwioffset3;
 783     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 784     int              vdwjidx0A,vdwjidx0B;
 785     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 786     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 787     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 788     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 789     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 790     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 791     real             *charge;
 792     int              nvdwtype;
 793     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 794     int              *vdwtype;
 795     real             *vdwparam;
 796     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 797     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 798     __m128i          ewitab;
 799     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 800     real             *ewtab;
 801     __m128d          dummy_mask,cutoff_mask;
 802     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 803     __m128d          one     = _mm_set1_pd(1.0);
 804     __m128d          two     = _mm_set1_pd(2.0);
 805     x                = xx[0];
 806     f                = ff[0];
 807
 808     nri              = nlist->nri;
 809     iinr             = nlist->iinr;
 810     jindex           = nlist->jindex;
 811     jjnr             = nlist->jjnr;
 812     shiftidx         = nlist->shift;
 813     gid              = nlist->gid;
 814     shiftvec         = fr->shift_vec[0];
 815     fshift           = fr->fshift[0];
 816     facel            = _mm_set1_pd(fr->epsfac);
 817     charge           = mdatoms->chargeA;
 818     nvdwtype         = fr->ntype;
 819     vdwparam         = fr->nbfp;
 820     vdwtype          = mdatoms->typeA;
 821
 822     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 823     ewtab            = fr->ic->tabq_coul_F;
 824     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 825     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 826
 827     /* Setup water-specific parameters */
 828     inr              = nlist->iinr[0];
 829     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 830     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 831     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 832     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 833
 834     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 835     rcutoff_scalar   = fr->rcoulomb;
 836     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 837     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 838
 839     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 840     rvdw             = _mm_set1_pd(fr->rvdw);
 841
 842     /* Avoid stupid compiler warnings */
 843     jnrA = jnrB = 0;
 844     j_coord_offsetA = 0;
 845     j_coord_offsetB = 0;
 846
 847     outeriter        = 0;
 848     inneriter        = 0;
 849
 850     /* Start outer loop over neighborlists */
 851     for(iidx=0; iidx<nri; iidx++)
 852     {
 853         /* Load shift vector for this list */
 854         i_shift_offset   = DIM*shiftidx[iidx];
 855
 856         /* Load limits for loop over neighbors */
 857         j_index_start    = jindex[iidx];
 858         j_index_end      = jindex[iidx+1];
 859
 860         /* Get outer coordinate index */
 861         inr              = iinr[iidx];
 862         i_coord_offset   = DIM*inr;
 863
 864         /* Load i particle coords and add shift vector */
 865         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 866                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 867
 868         fix0             = _mm_setzero_pd();
 869         fiy0             = _mm_setzero_pd();
 870         fiz0             = _mm_setzero_pd();
 871         fix1             = _mm_setzero_pd();
 872         fiy1             = _mm_setzero_pd();
 873         fiz1             = _mm_setzero_pd();
 874         fix2             = _mm_setzero_pd();
 875         fiy2             = _mm_setzero_pd();
 876         fiz2             = _mm_setzero_pd();
 877         fix3             = _mm_setzero_pd();
 878         fiy3             = _mm_setzero_pd();
 879         fiz3             = _mm_setzero_pd();
 880
 881         /* Start inner kernel loop */
 882         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 883         {
 884
 885             /* Get j neighbor index, and coordinate index */
 886             jnrA             = jjnr[jidx];
 887             jnrB             = jjnr[jidx+1];
 888             j_coord_offsetA  = DIM*jnrA;
 889             j_coord_offsetB  = DIM*jnrB;
 890
 891             /* load j atom coordinates */
 892             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 893                                               &jx0,&jy0,&jz0);
 894
 895             /* Calculate displacement vector */
 896             dx00             = _mm_sub_pd(ix0,jx0);
 897             dy00             = _mm_sub_pd(iy0,jy0);
 898             dz00             = _mm_sub_pd(iz0,jz0);
 899             dx10             = _mm_sub_pd(ix1,jx0);
 900             dy10             = _mm_sub_pd(iy1,jy0);
 901             dz10             = _mm_sub_pd(iz1,jz0);
 902             dx20             = _mm_sub_pd(ix2,jx0);
 903             dy20             = _mm_sub_pd(iy2,jy0);
 904             dz20             = _mm_sub_pd(iz2,jz0);
 905             dx30             = _mm_sub_pd(ix3,jx0);
 906             dy30             = _mm_sub_pd(iy3,jy0);
 907             dz30             = _mm_sub_pd(iz3,jz0);
 908
 909             /* Calculate squared distance and things based on it */
 910             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 911             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 912             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 913             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 914
 915             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 916             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 917             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 918
 919             rinvsq00         = gmx_mm_inv_pd(rsq00);
 920             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 921             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 922             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 923
 924             /* Load parameters for j particles */
 925             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 926             vdwjidx0A        = 2*vdwtype[jnrA+0];
 927             vdwjidx0B        = 2*vdwtype[jnrB+0];
 928
 929             fjx0             = _mm_setzero_pd();
 930             fjy0             = _mm_setzero_pd();
 931             fjz0             = _mm_setzero_pd();
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (gmx_mm_any_lt(rsq00,rcutoff2))
 938             {
 939
 940             /* Compute parameters for interactions between i and j atoms */
 941             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 942                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 943
 944             /* LENNARD-JONES DISPERSION/REPULSION */
 945
 946             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 947             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 948
 949             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 950
 951             fscal            = fvdw;
 952
 953             fscal            = _mm_and_pd(fscal,cutoff_mask);
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm_mul_pd(fscal,dx00);
 957             ty               = _mm_mul_pd(fscal,dy00);
 958             tz               = _mm_mul_pd(fscal,dz00);
 959
 960             /* Update vectorial force */
 961             fix0             = _mm_add_pd(fix0,tx);
 962             fiy0             = _mm_add_pd(fiy0,ty);
 963             fiz0             = _mm_add_pd(fiz0,tz);
 964
 965             fjx0             = _mm_add_pd(fjx0,tx);
 966             fjy0             = _mm_add_pd(fjy0,ty);
 967             fjz0             = _mm_add_pd(fjz0,tz);
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (gmx_mm_any_lt(rsq10,rcutoff2))
 976             {
 977
 978             r10              = _mm_mul_pd(rsq10,rinv10);
 979
 980             /* Compute parameters for interactions between i and j atoms */
 981             qq10             = _mm_mul_pd(iq1,jq0);
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 986             ewrt             = _mm_mul_pd(r10,ewtabscale);
 987             ewitab           = _mm_cvttpd_epi32(ewrt);
 988             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 989             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 990                                          &ewtabF,&ewtabFn);
 991             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 992             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 993
 994             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 995
 996             fscal            = felec;
 997
 998             fscal            = _mm_and_pd(fscal,cutoff_mask);
 999
1000             /* Calculate temporary vectorial force */
1001             tx               = _mm_mul_pd(fscal,dx10);
1002             ty               = _mm_mul_pd(fscal,dy10);
1003             tz               = _mm_mul_pd(fscal,dz10);
1004
1005             /* Update vectorial force */
1006             fix1             = _mm_add_pd(fix1,tx);
1007             fiy1             = _mm_add_pd(fiy1,ty);
1008             fiz1             = _mm_add_pd(fiz1,tz);
1009
1010             fjx0             = _mm_add_pd(fjx0,tx);
1011             fjy0             = _mm_add_pd(fjy0,ty);
1012             fjz0             = _mm_add_pd(fjz0,tz);
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (gmx_mm_any_lt(rsq20,rcutoff2))
1021             {
1022
1023             r20              = _mm_mul_pd(rsq20,rinv20);
1024
1025             /* Compute parameters for interactions between i and j atoms */
1026             qq20             = _mm_mul_pd(iq2,jq0);
1027
1028             /* EWALD ELECTROSTATICS */
1029
1030             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1031             ewrt             = _mm_mul_pd(r20,ewtabscale);
1032             ewitab           = _mm_cvttpd_epi32(ewrt);
1033             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1034             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1035                                          &ewtabF,&ewtabFn);
1036             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1037             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1038
1039             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1040
1041             fscal            = felec;
1042
1043             fscal            = _mm_and_pd(fscal,cutoff_mask);
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = _mm_mul_pd(fscal,dx20);
1047             ty               = _mm_mul_pd(fscal,dy20);
1048             tz               = _mm_mul_pd(fscal,dz20);
1049
1050             /* Update vectorial force */
1051             fix2             = _mm_add_pd(fix2,tx);
1052             fiy2             = _mm_add_pd(fiy2,ty);
1053             fiz2             = _mm_add_pd(fiz2,tz);
1054
1055             fjx0             = _mm_add_pd(fjx0,tx);
1056             fjy0             = _mm_add_pd(fjy0,ty);
1057             fjz0             = _mm_add_pd(fjz0,tz);
1058
1059             }
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             if (gmx_mm_any_lt(rsq30,rcutoff2))
1066             {
1067
1068             r30              = _mm_mul_pd(rsq30,rinv30);
1069
1070             /* Compute parameters for interactions between i and j atoms */
1071             qq30             = _mm_mul_pd(iq3,jq0);
1072
1073             /* EWALD ELECTROSTATICS */
1074
1075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076             ewrt             = _mm_mul_pd(r30,ewtabscale);
1077             ewitab           = _mm_cvttpd_epi32(ewrt);
1078             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1079             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1080                                          &ewtabF,&ewtabFn);
1081             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1082             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1083
1084             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1085
1086             fscal            = felec;
1087
1088             fscal            = _mm_and_pd(fscal,cutoff_mask);
1089
1090             /* Calculate temporary vectorial force */
1091             tx               = _mm_mul_pd(fscal,dx30);
1092             ty               = _mm_mul_pd(fscal,dy30);
1093             tz               = _mm_mul_pd(fscal,dz30);
1094
1095             /* Update vectorial force */
1096             fix3             = _mm_add_pd(fix3,tx);
1097             fiy3             = _mm_add_pd(fiy3,ty);
1098             fiz3             = _mm_add_pd(fiz3,tz);
1099
1100             fjx0             = _mm_add_pd(fjx0,tx);
1101             fjy0             = _mm_add_pd(fjy0,ty);
1102             fjz0             = _mm_add_pd(fjz0,tz);
1103
1104             }
1105
1106             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1107
1108             /* Inner loop uses 150 flops */
1109         }
1110
1111         if(jidx<j_index_end)
1112         {
1113
1114             jnrA             = jjnr[jidx];
1115             j_coord_offsetA  = DIM*jnrA;
1116
1117             /* load j atom coordinates */
1118             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1119                                               &jx0,&jy0,&jz0);
1120
1121             /* Calculate displacement vector */
1122             dx00             = _mm_sub_pd(ix0,jx0);
1123             dy00             = _mm_sub_pd(iy0,jy0);
1124             dz00             = _mm_sub_pd(iz0,jz0);
1125             dx10             = _mm_sub_pd(ix1,jx0);
1126             dy10             = _mm_sub_pd(iy1,jy0);
1127             dz10             = _mm_sub_pd(iz1,jz0);
1128             dx20             = _mm_sub_pd(ix2,jx0);
1129             dy20             = _mm_sub_pd(iy2,jy0);
1130             dz20             = _mm_sub_pd(iz2,jz0);
1131             dx30             = _mm_sub_pd(ix3,jx0);
1132             dy30             = _mm_sub_pd(iy3,jy0);
1133             dz30             = _mm_sub_pd(iz3,jz0);
1134
1135             /* Calculate squared distance and things based on it */
1136             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1137             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1138             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1139             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1140
1141             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1142             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1143             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1144
1145             rinvsq00         = gmx_mm_inv_pd(rsq00);
1146             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1147             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1148             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1149
1150             /* Load parameters for j particles */
1151             jq0              = _mm_load_sd(charge+jnrA+0);
1152             vdwjidx0A        = 2*vdwtype[jnrA+0];
1153
1154             fjx0             = _mm_setzero_pd();
1155             fjy0             = _mm_setzero_pd();
1156             fjz0             = _mm_setzero_pd();
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             if (gmx_mm_any_lt(rsq00,rcutoff2))
1163             {
1164
1165             /* Compute parameters for interactions between i and j atoms */
1166             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1167
1168             /* LENNARD-JONES DISPERSION/REPULSION */
1169
1170             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1171             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1172
1173             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1174
1175             fscal            = fvdw;
1176
1177             fscal            = _mm_and_pd(fscal,cutoff_mask);
1178
1179             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1180
1181             /* Calculate temporary vectorial force */
1182             tx               = _mm_mul_pd(fscal,dx00);
1183             ty               = _mm_mul_pd(fscal,dy00);
1184             tz               = _mm_mul_pd(fscal,dz00);
1185
1186             /* Update vectorial force */
1187             fix0             = _mm_add_pd(fix0,tx);
1188             fiy0             = _mm_add_pd(fiy0,ty);
1189             fiz0             = _mm_add_pd(fiz0,tz);
1190
1191             fjx0             = _mm_add_pd(fjx0,tx);
1192             fjy0             = _mm_add_pd(fjy0,ty);
1193             fjz0             = _mm_add_pd(fjz0,tz);
1194
1195             }
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             if (gmx_mm_any_lt(rsq10,rcutoff2))
1202             {
1203
1204             r10              = _mm_mul_pd(rsq10,rinv10);
1205
1206             /* Compute parameters for interactions between i and j atoms */
1207             qq10             = _mm_mul_pd(iq1,jq0);
1208
1209             /* EWALD ELECTROSTATICS */
1210
1211             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1212             ewrt             = _mm_mul_pd(r10,ewtabscale);
1213             ewitab           = _mm_cvttpd_epi32(ewrt);
1214             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1215             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1216             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1217             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1218
1219             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1220
1221             fscal            = felec;
1222
1223             fscal            = _mm_and_pd(fscal,cutoff_mask);
1224
1225             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1226
1227             /* Calculate temporary vectorial force */
1228             tx               = _mm_mul_pd(fscal,dx10);
1229             ty               = _mm_mul_pd(fscal,dy10);
1230             tz               = _mm_mul_pd(fscal,dz10);
1231
1232             /* Update vectorial force */
1233             fix1             = _mm_add_pd(fix1,tx);
1234             fiy1             = _mm_add_pd(fiy1,ty);
1235             fiz1             = _mm_add_pd(fiz1,tz);
1236
1237             fjx0             = _mm_add_pd(fjx0,tx);
1238             fjy0             = _mm_add_pd(fjy0,ty);
1239             fjz0             = _mm_add_pd(fjz0,tz);
1240
1241             }
1242
1243             /**************************
1244              * CALCULATE INTERACTIONS *
1245              **************************/
1246
1247             if (gmx_mm_any_lt(rsq20,rcutoff2))
1248             {
1249
1250             r20              = _mm_mul_pd(rsq20,rinv20);
1251
1252             /* Compute parameters for interactions between i and j atoms */
1253             qq20             = _mm_mul_pd(iq2,jq0);
1254
1255             /* EWALD ELECTROSTATICS */
1256
1257             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258             ewrt             = _mm_mul_pd(r20,ewtabscale);
1259             ewitab           = _mm_cvttpd_epi32(ewrt);
1260             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1261             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1262             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1263             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1264
1265             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1266
1267             fscal            = felec;
1268
1269             fscal            = _mm_and_pd(fscal,cutoff_mask);
1270
1271             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1272
1273             /* Calculate temporary vectorial force */
1274             tx               = _mm_mul_pd(fscal,dx20);
1275             ty               = _mm_mul_pd(fscal,dy20);
1276             tz               = _mm_mul_pd(fscal,dz20);
1277
1278             /* Update vectorial force */
1279             fix2             = _mm_add_pd(fix2,tx);
1280             fiy2             = _mm_add_pd(fiy2,ty);
1281             fiz2             = _mm_add_pd(fiz2,tz);
1282
1283             fjx0             = _mm_add_pd(fjx0,tx);
1284             fjy0             = _mm_add_pd(fjy0,ty);
1285             fjz0             = _mm_add_pd(fjz0,tz);
1286
1287             }
1288
1289             /**************************
1290              * CALCULATE INTERACTIONS *
1291              **************************/
1292
1293             if (gmx_mm_any_lt(rsq30,rcutoff2))
1294             {
1295
1296             r30              = _mm_mul_pd(rsq30,rinv30);
1297
1298             /* Compute parameters for interactions between i and j atoms */
1299             qq30             = _mm_mul_pd(iq3,jq0);
1300
1301             /* EWALD ELECTROSTATICS */
1302
1303             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1304             ewrt             = _mm_mul_pd(r30,ewtabscale);
1305             ewitab           = _mm_cvttpd_epi32(ewrt);
1306             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1307             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1308             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1309             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1310
1311             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1312
1313             fscal            = felec;
1314
1315             fscal            = _mm_and_pd(fscal,cutoff_mask);
1316
1317             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1318
1319             /* Calculate temporary vectorial force */
1320             tx               = _mm_mul_pd(fscal,dx30);
1321             ty               = _mm_mul_pd(fscal,dy30);
1322             tz               = _mm_mul_pd(fscal,dz30);
1323
1324             /* Update vectorial force */
1325             fix3             = _mm_add_pd(fix3,tx);
1326             fiy3             = _mm_add_pd(fiy3,ty);
1327             fiz3             = _mm_add_pd(fiz3,tz);
1328
1329             fjx0             = _mm_add_pd(fjx0,tx);
1330             fjy0             = _mm_add_pd(fjy0,ty);
1331             fjz0             = _mm_add_pd(fjz0,tz);
1332
1333             }
1334
1335             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1336
1337             /* Inner loop uses 150 flops */
1338         }
1339
1340         /* End of innermost loop */
1341
1342         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1343                                               f+i_coord_offset,fshift+i_shift_offset);
1344
1345         /* Increment number of inner iterations */
1346         inneriter                  += j_index_end - j_index_start;
1347
1348         /* Outer loop uses 24 flops */
1349     }
1350
1351     /* Increment number of outer iterations */
1352     outeriter        += nri;
1353
1354     /* Update outer/inner flops */
1355
1356     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);
1357 }