src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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     /* Avoid stupid compiler warnings */
 125     jnrA = jnrB = 0;
 126     j_coord_offsetA = 0;
 127     j_coord_offsetB = 0;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 148                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 149
 150         fix0             = _mm_setzero_pd();
 151         fiy0             = _mm_setzero_pd();
 152         fiz0             = _mm_setzero_pd();
 153         fix1             = _mm_setzero_pd();
 154         fiy1             = _mm_setzero_pd();
 155         fiz1             = _mm_setzero_pd();
 156         fix2             = _mm_setzero_pd();
 157         fiy2             = _mm_setzero_pd();
 158         fiz2             = _mm_setzero_pd();
 159         fix3             = _mm_setzero_pd();
 160         fiy3             = _mm_setzero_pd();
 161         fiz3             = _mm_setzero_pd();
 162
 163         /* Reset potential sums */
 164         velecsum         = _mm_setzero_pd();
 165         vvdwsum          = _mm_setzero_pd();
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 169         {
 170
 171             /* Get j neighbor index, and coordinate index */
 172             jnrA             = jjnr[jidx];
 173             jnrB             = jjnr[jidx+1];
 174             j_coord_offsetA  = DIM*jnrA;
 175             j_coord_offsetB  = DIM*jnrB;
 176
 177             /* load j atom coordinates */
 178             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _mm_sub_pd(ix0,jx0);
 183             dy00             = _mm_sub_pd(iy0,jy0);
 184             dz00             = _mm_sub_pd(iz0,jz0);
 185             dx10             = _mm_sub_pd(ix1,jx0);
 186             dy10             = _mm_sub_pd(iy1,jy0);
 187             dz10             = _mm_sub_pd(iz1,jz0);
 188             dx20             = _mm_sub_pd(ix2,jx0);
 189             dy20             = _mm_sub_pd(iy2,jy0);
 190             dz20             = _mm_sub_pd(iz2,jz0);
 191             dx30             = _mm_sub_pd(ix3,jx0);
 192             dy30             = _mm_sub_pd(iy3,jy0);
 193             dz30             = _mm_sub_pd(iz3,jz0);
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 197             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 198             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 199             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 200
 201             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 202             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 203             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 204
 205             rinvsq00         = gmx_mm_inv_pd(rsq00);
 206             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 207             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 208             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 209
 210             /* Load parameters for j particles */
 211             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214
 215             fjx0             = _mm_setzero_pd();
 216             fjy0             = _mm_setzero_pd();
 217             fjz0             = _mm_setzero_pd();
 218
 219             /**************************
 220              * CALCULATE INTERACTIONS *
 221              **************************/
 222
 223             /* Compute parameters for interactions between i and j atoms */
 224             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 225                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 226
 227             /* LENNARD-JONES DISPERSION/REPULSION */
 228
 229             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 230             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 231             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 232             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 233             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 234
 235             /* Update potential sum for this i atom from the interaction with this j atom. */
 236             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 237
 238             fscal            = fvdw;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = _mm_mul_pd(fscal,dx00);
 242             ty               = _mm_mul_pd(fscal,dy00);
 243             tz               = _mm_mul_pd(fscal,dz00);
 244
 245             /* Update vectorial force */
 246             fix0             = _mm_add_pd(fix0,tx);
 247             fiy0             = _mm_add_pd(fiy0,ty);
 248             fiz0             = _mm_add_pd(fiz0,tz);
 249
 250             fjx0             = _mm_add_pd(fjx0,tx);
 251             fjy0             = _mm_add_pd(fjy0,ty);
 252             fjz0             = _mm_add_pd(fjz0,tz);
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             r10              = _mm_mul_pd(rsq10,rinv10);
 259
 260             /* Compute parameters for interactions between i and j atoms */
 261             qq10             = _mm_mul_pd(iq1,jq0);
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = _mm_mul_pd(r10,ewtabscale);
 267             ewitab           = _mm_cvttpd_epi32(ewrt);
 268             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 269             ewitab           = _mm_slli_epi32(ewitab,2);
 270             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 271             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 272             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 273             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 274             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 275             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 276             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 277             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 278             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 279             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm_add_pd(velecsum,velec);
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = _mm_mul_pd(fscal,dx10);
 288             ty               = _mm_mul_pd(fscal,dy10);
 289             tz               = _mm_mul_pd(fscal,dz10);
 290
 291             /* Update vectorial force */
 292             fix1             = _mm_add_pd(fix1,tx);
 293             fiy1             = _mm_add_pd(fiy1,ty);
 294             fiz1             = _mm_add_pd(fiz1,tz);
 295
 296             fjx0             = _mm_add_pd(fjx0,tx);
 297             fjy0             = _mm_add_pd(fjy0,ty);
 298             fjz0             = _mm_add_pd(fjz0,tz);
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r20              = _mm_mul_pd(rsq20,rinv20);
 305
 306             /* Compute parameters for interactions between i and j atoms */
 307             qq20             = _mm_mul_pd(iq2,jq0);
 308
 309             /* EWALD ELECTROSTATICS */
 310
 311             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 312             ewrt             = _mm_mul_pd(r20,ewtabscale);
 313             ewitab           = _mm_cvttpd_epi32(ewrt);
 314             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 315             ewitab           = _mm_slli_epi32(ewitab,2);
 316             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 317             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 318             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 319             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 320             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 321             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 322             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 323             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 324             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 325             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velecsum         = _mm_add_pd(velecsum,velec);
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm_mul_pd(fscal,dx20);
 334             ty               = _mm_mul_pd(fscal,dy20);
 335             tz               = _mm_mul_pd(fscal,dz20);
 336
 337             /* Update vectorial force */
 338             fix2             = _mm_add_pd(fix2,tx);
 339             fiy2             = _mm_add_pd(fiy2,ty);
 340             fiz2             = _mm_add_pd(fiz2,tz);
 341
 342             fjx0             = _mm_add_pd(fjx0,tx);
 343             fjy0             = _mm_add_pd(fjy0,ty);
 344             fjz0             = _mm_add_pd(fjz0,tz);
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             r30              = _mm_mul_pd(rsq30,rinv30);
 351
 352             /* Compute parameters for interactions between i and j atoms */
 353             qq30             = _mm_mul_pd(iq3,jq0);
 354
 355             /* EWALD ELECTROSTATICS */
 356
 357             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 358             ewrt             = _mm_mul_pd(r30,ewtabscale);
 359             ewitab           = _mm_cvttpd_epi32(ewrt);
 360             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 361             ewitab           = _mm_slli_epi32(ewitab,2);
 362             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 363             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 364             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 365             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 366             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 367             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 368             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 369             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 370             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 371             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _mm_add_pd(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = _mm_mul_pd(fscal,dx30);
 380             ty               = _mm_mul_pd(fscal,dy30);
 381             tz               = _mm_mul_pd(fscal,dz30);
 382
 383             /* Update vectorial force */
 384             fix3             = _mm_add_pd(fix3,tx);
 385             fiy3             = _mm_add_pd(fiy3,ty);
 386             fiz3             = _mm_add_pd(fiz3,tz);
 387
 388             fjx0             = _mm_add_pd(fjx0,tx);
 389             fjy0             = _mm_add_pd(fjy0,ty);
 390             fjz0             = _mm_add_pd(fjz0,tz);
 391
 392             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 393
 394             /* Inner loop uses 158 flops */
 395         }
 396
 397         if(jidx<j_index_end)
 398         {
 399
 400             jnrA             = jjnr[jidx];
 401             j_coord_offsetA  = DIM*jnrA;
 402
 403             /* load j atom coordinates */
 404             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 405                                               &jx0,&jy0,&jz0);
 406
 407             /* Calculate displacement vector */
 408             dx00             = _mm_sub_pd(ix0,jx0);
 409             dy00             = _mm_sub_pd(iy0,jy0);
 410             dz00             = _mm_sub_pd(iz0,jz0);
 411             dx10             = _mm_sub_pd(ix1,jx0);
 412             dy10             = _mm_sub_pd(iy1,jy0);
 413             dz10             = _mm_sub_pd(iz1,jz0);
 414             dx20             = _mm_sub_pd(ix2,jx0);
 415             dy20             = _mm_sub_pd(iy2,jy0);
 416             dz20             = _mm_sub_pd(iz2,jz0);
 417             dx30             = _mm_sub_pd(ix3,jx0);
 418             dy30             = _mm_sub_pd(iy3,jy0);
 419             dz30             = _mm_sub_pd(iz3,jz0);
 420
 421             /* Calculate squared distance and things based on it */
 422             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 423             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 424             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 425             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 426
 427             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 428             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 429             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 430
 431             rinvsq00         = gmx_mm_inv_pd(rsq00);
 432             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 433             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 434             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 435
 436             /* Load parameters for j particles */
 437             jq0              = _mm_load_sd(charge+jnrA+0);
 438             vdwjidx0A        = 2*vdwtype[jnrA+0];
 439
 440             fjx0             = _mm_setzero_pd();
 441             fjy0             = _mm_setzero_pd();
 442             fjz0             = _mm_setzero_pd();
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             /* Compute parameters for interactions between i and j atoms */
 449             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 450
 451             /* LENNARD-JONES DISPERSION/REPULSION */
 452
 453             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 454             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 455             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 456             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 457             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 461             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 462
 463             fscal            = fvdw;
 464
 465             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = _mm_mul_pd(fscal,dx00);
 469             ty               = _mm_mul_pd(fscal,dy00);
 470             tz               = _mm_mul_pd(fscal,dz00);
 471
 472             /* Update vectorial force */
 473             fix0             = _mm_add_pd(fix0,tx);
 474             fiy0             = _mm_add_pd(fiy0,ty);
 475             fiz0             = _mm_add_pd(fiz0,tz);
 476
 477             fjx0             = _mm_add_pd(fjx0,tx);
 478             fjy0             = _mm_add_pd(fjy0,ty);
 479             fjz0             = _mm_add_pd(fjz0,tz);
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             r10              = _mm_mul_pd(rsq10,rinv10);
 486
 487             /* Compute parameters for interactions between i and j atoms */
 488             qq10             = _mm_mul_pd(iq1,jq0);
 489
 490             /* EWALD ELECTROSTATICS */
 491
 492             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 493             ewrt             = _mm_mul_pd(r10,ewtabscale);
 494             ewitab           = _mm_cvttpd_epi32(ewrt);
 495             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 496             ewitab           = _mm_slli_epi32(ewitab,2);
 497             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 498             ewtabD           = _mm_setzero_pd();
 499             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 500             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 501             ewtabFn          = _mm_setzero_pd();
 502             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 503             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 504             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 505             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 506             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 510             velecsum         = _mm_add_pd(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = _mm_mul_pd(fscal,dx10);
 518             ty               = _mm_mul_pd(fscal,dy10);
 519             tz               = _mm_mul_pd(fscal,dz10);
 520
 521             /* Update vectorial force */
 522             fix1             = _mm_add_pd(fix1,tx);
 523             fiy1             = _mm_add_pd(fiy1,ty);
 524             fiz1             = _mm_add_pd(fiz1,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              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             r20              = _mm_mul_pd(rsq20,rinv20);
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             qq20             = _mm_mul_pd(iq2,jq0);
 538
 539             /* EWALD ELECTROSTATICS */
 540
 541             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 542             ewrt             = _mm_mul_pd(r20,ewtabscale);
 543             ewitab           = _mm_cvttpd_epi32(ewrt);
 544             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 545             ewitab           = _mm_slli_epi32(ewitab,2);
 546             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 547             ewtabD           = _mm_setzero_pd();
 548             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 549             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 550             ewtabFn          = _mm_setzero_pd();
 551             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 552             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 553             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 554             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 555             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 559             velecsum         = _mm_add_pd(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_pd(fscal,dx20);
 567             ty               = _mm_mul_pd(fscal,dy20);
 568             tz               = _mm_mul_pd(fscal,dz20);
 569
 570             /* Update vectorial force */
 571             fix2             = _mm_add_pd(fix2,tx);
 572             fiy2             = _mm_add_pd(fiy2,ty);
 573             fiz2             = _mm_add_pd(fiz2,tz);
 574
 575             fjx0             = _mm_add_pd(fjx0,tx);
 576             fjy0             = _mm_add_pd(fjy0,ty);
 577             fjz0             = _mm_add_pd(fjz0,tz);
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             r30              = _mm_mul_pd(rsq30,rinv30);
 584
 585             /* Compute parameters for interactions between i and j atoms */
 586             qq30             = _mm_mul_pd(iq3,jq0);
 587
 588             /* EWALD ELECTROSTATICS */
 589
 590             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 591             ewrt             = _mm_mul_pd(r30,ewtabscale);
 592             ewitab           = _mm_cvttpd_epi32(ewrt);
 593             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 594             ewitab           = _mm_slli_epi32(ewitab,2);
 595             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 596             ewtabD           = _mm_setzero_pd();
 597             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 598             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 599             ewtabFn          = _mm_setzero_pd();
 600             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 601             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 602             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 603             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 604             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 608             velecsum         = _mm_add_pd(velecsum,velec);
 609
 610             fscal            = felec;
 611
 612             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = _mm_mul_pd(fscal,dx30);
 616             ty               = _mm_mul_pd(fscal,dy30);
 617             tz               = _mm_mul_pd(fscal,dz30);
 618
 619             /* Update vectorial force */
 620             fix3             = _mm_add_pd(fix3,tx);
 621             fiy3             = _mm_add_pd(fiy3,ty);
 622             fiz3             = _mm_add_pd(fiz3,tz);
 623
 624             fjx0             = _mm_add_pd(fjx0,tx);
 625             fjy0             = _mm_add_pd(fjy0,ty);
 626             fjz0             = _mm_add_pd(fjz0,tz);
 627
 628             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 629
 630             /* Inner loop uses 158 flops */
 631         }
 632
 633         /* End of innermost loop */
 634
 635         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 636                                               f+i_coord_offset,fshift+i_shift_offset);
 637
 638         ggid                        = gid[iidx];
 639         /* Update potential energies */
 640         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 641         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 642
 643         /* Increment number of inner iterations */
 644         inneriter                  += j_index_end - j_index_start;
 645
 646         /* Outer loop uses 26 flops */
 647     }
 648
 649     /* Increment number of outer iterations */
 650     outeriter        += nri;
 651
 652     /* Update outer/inner flops */
 653
 654     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158);
 655 }
 656 /*
 657  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_double
 658  * Electrostatics interaction: Ewald
 659  * VdW interaction:            LennardJones
 660  * Geometry:                   Water4-Particle
 661  * Calculate force/pot:        Force
 662  */
 663 void
 664 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_double
 665                     (t_nblist * gmx_restrict                nlist,
 666                      rvec * gmx_restrict                    xx,
 667                      rvec * gmx_restrict                    ff,
 668                      t_forcerec * gmx_restrict              fr,
 669                      t_mdatoms * gmx_restrict               mdatoms,
 670                      nb_kernel_data_t * gmx_restrict        kernel_data,
 671                      t_nrnb * gmx_restrict                  nrnb)
 672 {
 673     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 674      * just 0 for non-waters.
 675      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 676      * jnr indices corresponding to data put in the four positions in the SIMD register.
 677      */
 678     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 679     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 680     int              jnrA,jnrB;
 681     int              j_coord_offsetA,j_coord_offsetB;
 682     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 683     real             rcutoff_scalar;
 684     real             *shiftvec,*fshift,*x,*f;
 685     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 686     int              vdwioffset0;
 687     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 688     int              vdwioffset1;
 689     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 690     int              vdwioffset2;
 691     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 692     int              vdwioffset3;
 693     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 694     int              vdwjidx0A,vdwjidx0B;
 695     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 696     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 697     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 698     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 699     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 700     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 701     real             *charge;
 702     int              nvdwtype;
 703     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 704     int              *vdwtype;
 705     real             *vdwparam;
 706     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 707     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 708     __m128i          ewitab;
 709     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 710     real             *ewtab;
 711     __m128d          dummy_mask,cutoff_mask;
 712     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 713     __m128d          one     = _mm_set1_pd(1.0);
 714     __m128d          two     = _mm_set1_pd(2.0);
 715     x                = xx[0];
 716     f                = ff[0];
 717
 718     nri              = nlist->nri;
 719     iinr             = nlist->iinr;
 720     jindex           = nlist->jindex;
 721     jjnr             = nlist->jjnr;
 722     shiftidx         = nlist->shift;
 723     gid              = nlist->gid;
 724     shiftvec         = fr->shift_vec[0];
 725     fshift           = fr->fshift[0];
 726     facel            = _mm_set1_pd(fr->epsfac);
 727     charge           = mdatoms->chargeA;
 728     nvdwtype         = fr->ntype;
 729     vdwparam         = fr->nbfp;
 730     vdwtype          = mdatoms->typeA;
 731
 732     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 733     ewtab            = fr->ic->tabq_coul_F;
 734     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 735     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 736
 737     /* Setup water-specific parameters */
 738     inr              = nlist->iinr[0];
 739     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 740     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 741     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 742     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 743
 744     /* Avoid stupid compiler warnings */
 745     jnrA = jnrB = 0;
 746     j_coord_offsetA = 0;
 747     j_coord_offsetB = 0;
 748
 749     outeriter        = 0;
 750     inneriter        = 0;
 751
 752     /* Start outer loop over neighborlists */
 753     for(iidx=0; iidx<nri; iidx++)
 754     {
 755         /* Load shift vector for this list */
 756         i_shift_offset   = DIM*shiftidx[iidx];
 757
 758         /* Load limits for loop over neighbors */
 759         j_index_start    = jindex[iidx];
 760         j_index_end      = jindex[iidx+1];
 761
 762         /* Get outer coordinate index */
 763         inr              = iinr[iidx];
 764         i_coord_offset   = DIM*inr;
 765
 766         /* Load i particle coords and add shift vector */
 767         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 768                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 769
 770         fix0             = _mm_setzero_pd();
 771         fiy0             = _mm_setzero_pd();
 772         fiz0             = _mm_setzero_pd();
 773         fix1             = _mm_setzero_pd();
 774         fiy1             = _mm_setzero_pd();
 775         fiz1             = _mm_setzero_pd();
 776         fix2             = _mm_setzero_pd();
 777         fiy2             = _mm_setzero_pd();
 778         fiz2             = _mm_setzero_pd();
 779         fix3             = _mm_setzero_pd();
 780         fiy3             = _mm_setzero_pd();
 781         fiz3             = _mm_setzero_pd();
 782
 783         /* Start inner kernel loop */
 784         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 785         {
 786
 787             /* Get j neighbor index, and coordinate index */
 788             jnrA             = jjnr[jidx];
 789             jnrB             = jjnr[jidx+1];
 790             j_coord_offsetA  = DIM*jnrA;
 791             j_coord_offsetB  = DIM*jnrB;
 792
 793             /* load j atom coordinates */
 794             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 795                                               &jx0,&jy0,&jz0);
 796
 797             /* Calculate displacement vector */
 798             dx00             = _mm_sub_pd(ix0,jx0);
 799             dy00             = _mm_sub_pd(iy0,jy0);
 800             dz00             = _mm_sub_pd(iz0,jz0);
 801             dx10             = _mm_sub_pd(ix1,jx0);
 802             dy10             = _mm_sub_pd(iy1,jy0);
 803             dz10             = _mm_sub_pd(iz1,jz0);
 804             dx20             = _mm_sub_pd(ix2,jx0);
 805             dy20             = _mm_sub_pd(iy2,jy0);
 806             dz20             = _mm_sub_pd(iz2,jz0);
 807             dx30             = _mm_sub_pd(ix3,jx0);
 808             dy30             = _mm_sub_pd(iy3,jy0);
 809             dz30             = _mm_sub_pd(iz3,jz0);
 810
 811             /* Calculate squared distance and things based on it */
 812             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 813             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 814             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 815             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 816
 817             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 818             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 819             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 820
 821             rinvsq00         = gmx_mm_inv_pd(rsq00);
 822             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 823             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 824             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 825
 826             /* Load parameters for j particles */
 827             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 828             vdwjidx0A        = 2*vdwtype[jnrA+0];
 829             vdwjidx0B        = 2*vdwtype[jnrB+0];
 830
 831             fjx0             = _mm_setzero_pd();
 832             fjy0             = _mm_setzero_pd();
 833             fjz0             = _mm_setzero_pd();
 834
 835             /**************************
 836              * CALCULATE INTERACTIONS *
 837              **************************/
 838
 839             /* Compute parameters for interactions between i and j atoms */
 840             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 841                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 842
 843             /* LENNARD-JONES DISPERSION/REPULSION */
 844
 845             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 846             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 847
 848             fscal            = fvdw;
 849
 850             /* Calculate temporary vectorial force */
 851             tx               = _mm_mul_pd(fscal,dx00);
 852             ty               = _mm_mul_pd(fscal,dy00);
 853             tz               = _mm_mul_pd(fscal,dz00);
 854
 855             /* Update vectorial force */
 856             fix0             = _mm_add_pd(fix0,tx);
 857             fiy0             = _mm_add_pd(fiy0,ty);
 858             fiz0             = _mm_add_pd(fiz0,tz);
 859
 860             fjx0             = _mm_add_pd(fjx0,tx);
 861             fjy0             = _mm_add_pd(fjy0,ty);
 862             fjz0             = _mm_add_pd(fjz0,tz);
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             r10              = _mm_mul_pd(rsq10,rinv10);
 869
 870             /* Compute parameters for interactions between i and j atoms */
 871             qq10             = _mm_mul_pd(iq1,jq0);
 872
 873             /* EWALD ELECTROSTATICS */
 874
 875             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 876             ewrt             = _mm_mul_pd(r10,ewtabscale);
 877             ewitab           = _mm_cvttpd_epi32(ewrt);
 878             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 879             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 880                                          &ewtabF,&ewtabFn);
 881             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 882             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 883
 884             fscal            = felec;
 885
 886             /* Calculate temporary vectorial force */
 887             tx               = _mm_mul_pd(fscal,dx10);
 888             ty               = _mm_mul_pd(fscal,dy10);
 889             tz               = _mm_mul_pd(fscal,dz10);
 890
 891             /* Update vectorial force */
 892             fix1             = _mm_add_pd(fix1,tx);
 893             fiy1             = _mm_add_pd(fiy1,ty);
 894             fiz1             = _mm_add_pd(fiz1,tz);
 895
 896             fjx0             = _mm_add_pd(fjx0,tx);
 897             fjy0             = _mm_add_pd(fjy0,ty);
 898             fjz0             = _mm_add_pd(fjz0,tz);
 899
 900             /**************************
 901              * CALCULATE INTERACTIONS *
 902              **************************/
 903
 904             r20              = _mm_mul_pd(rsq20,rinv20);
 905
 906             /* Compute parameters for interactions between i and j atoms */
 907             qq20             = _mm_mul_pd(iq2,jq0);
 908
 909             /* EWALD ELECTROSTATICS */
 910
 911             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 912             ewrt             = _mm_mul_pd(r20,ewtabscale);
 913             ewitab           = _mm_cvttpd_epi32(ewrt);
 914             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 915             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 916                                          &ewtabF,&ewtabFn);
 917             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 918             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 919
 920             fscal            = felec;
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = _mm_mul_pd(fscal,dx20);
 924             ty               = _mm_mul_pd(fscal,dy20);
 925             tz               = _mm_mul_pd(fscal,dz20);
 926
 927             /* Update vectorial force */
 928             fix2             = _mm_add_pd(fix2,tx);
 929             fiy2             = _mm_add_pd(fiy2,ty);
 930             fiz2             = _mm_add_pd(fiz2,tz);
 931
 932             fjx0             = _mm_add_pd(fjx0,tx);
 933             fjy0             = _mm_add_pd(fjy0,ty);
 934             fjz0             = _mm_add_pd(fjz0,tz);
 935
 936             /**************************
 937              * CALCULATE INTERACTIONS *
 938              **************************/
 939
 940             r30              = _mm_mul_pd(rsq30,rinv30);
 941
 942             /* Compute parameters for interactions between i and j atoms */
 943             qq30             = _mm_mul_pd(iq3,jq0);
 944
 945             /* EWALD ELECTROSTATICS */
 946
 947             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 948             ewrt             = _mm_mul_pd(r30,ewtabscale);
 949             ewitab           = _mm_cvttpd_epi32(ewrt);
 950             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 951             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 952                                          &ewtabF,&ewtabFn);
 953             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 954             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 955
 956             fscal            = felec;
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = _mm_mul_pd(fscal,dx30);
 960             ty               = _mm_mul_pd(fscal,dy30);
 961             tz               = _mm_mul_pd(fscal,dz30);
 962
 963             /* Update vectorial force */
 964             fix3             = _mm_add_pd(fix3,tx);
 965             fiy3             = _mm_add_pd(fiy3,ty);
 966             fiz3             = _mm_add_pd(fiz3,tz);
 967
 968             fjx0             = _mm_add_pd(fjx0,tx);
 969             fjy0             = _mm_add_pd(fjy0,ty);
 970             fjz0             = _mm_add_pd(fjz0,tz);
 971
 972             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 973
 974             /* Inner loop uses 138 flops */
 975         }
 976
 977         if(jidx<j_index_end)
 978         {
 979
 980             jnrA             = jjnr[jidx];
 981             j_coord_offsetA  = DIM*jnrA;
 982
 983             /* load j atom coordinates */
 984             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 985                                               &jx0,&jy0,&jz0);
 986
 987             /* Calculate displacement vector */
 988             dx00             = _mm_sub_pd(ix0,jx0);
 989             dy00             = _mm_sub_pd(iy0,jy0);
 990             dz00             = _mm_sub_pd(iz0,jz0);
 991             dx10             = _mm_sub_pd(ix1,jx0);
 992             dy10             = _mm_sub_pd(iy1,jy0);
 993             dz10             = _mm_sub_pd(iz1,jz0);
 994             dx20             = _mm_sub_pd(ix2,jx0);
 995             dy20             = _mm_sub_pd(iy2,jy0);
 996             dz20             = _mm_sub_pd(iz2,jz0);
 997             dx30             = _mm_sub_pd(ix3,jx0);
 998             dy30             = _mm_sub_pd(iy3,jy0);
 999             dz30             = _mm_sub_pd(iz3,jz0);
1000
1001             /* Calculate squared distance and things based on it */
1002             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1003             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1004             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1005             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1006
1007             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1008             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1009             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1010
1011             rinvsq00         = gmx_mm_inv_pd(rsq00);
1012             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1013             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1014             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1015
1016             /* Load parameters for j particles */
1017             jq0              = _mm_load_sd(charge+jnrA+0);
1018             vdwjidx0A        = 2*vdwtype[jnrA+0];
1019
1020             fjx0             = _mm_setzero_pd();
1021             fjy0             = _mm_setzero_pd();
1022             fjz0             = _mm_setzero_pd();
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             /* Compute parameters for interactions between i and j atoms */
1029             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1030
1031             /* LENNARD-JONES DISPERSION/REPULSION */
1032
1033             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1034             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1035
1036             fscal            = fvdw;
1037
1038             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = _mm_mul_pd(fscal,dx00);
1042             ty               = _mm_mul_pd(fscal,dy00);
1043             tz               = _mm_mul_pd(fscal,dz00);
1044
1045             /* Update vectorial force */
1046             fix0             = _mm_add_pd(fix0,tx);
1047             fiy0             = _mm_add_pd(fiy0,ty);
1048             fiz0             = _mm_add_pd(fiz0,tz);
1049
1050             fjx0             = _mm_add_pd(fjx0,tx);
1051             fjy0             = _mm_add_pd(fjy0,ty);
1052             fjz0             = _mm_add_pd(fjz0,tz);
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             r10              = _mm_mul_pd(rsq10,rinv10);
1059
1060             /* Compute parameters for interactions between i and j atoms */
1061             qq10             = _mm_mul_pd(iq1,jq0);
1062
1063             /* EWALD ELECTROSTATICS */
1064
1065             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066             ewrt             = _mm_mul_pd(r10,ewtabscale);
1067             ewitab           = _mm_cvttpd_epi32(ewrt);
1068             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1069             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1070             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1071             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1076
1077             /* Calculate temporary vectorial force */
1078             tx               = _mm_mul_pd(fscal,dx10);
1079             ty               = _mm_mul_pd(fscal,dy10);
1080             tz               = _mm_mul_pd(fscal,dz10);
1081
1082             /* Update vectorial force */
1083             fix1             = _mm_add_pd(fix1,tx);
1084             fiy1             = _mm_add_pd(fiy1,ty);
1085             fiz1             = _mm_add_pd(fiz1,tz);
1086
1087             fjx0             = _mm_add_pd(fjx0,tx);
1088             fjy0             = _mm_add_pd(fjy0,ty);
1089             fjz0             = _mm_add_pd(fjz0,tz);
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             r20              = _mm_mul_pd(rsq20,rinv20);
1096
1097             /* Compute parameters for interactions between i and j atoms */
1098             qq20             = _mm_mul_pd(iq2,jq0);
1099
1100             /* EWALD ELECTROSTATICS */
1101
1102             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1103             ewrt             = _mm_mul_pd(r20,ewtabscale);
1104             ewitab           = _mm_cvttpd_epi32(ewrt);
1105             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1106             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1107             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1108             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1109
1110             fscal            = felec;
1111
1112             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1113
1114             /* Calculate temporary vectorial force */
1115             tx               = _mm_mul_pd(fscal,dx20);
1116             ty               = _mm_mul_pd(fscal,dy20);
1117             tz               = _mm_mul_pd(fscal,dz20);
1118
1119             /* Update vectorial force */
1120             fix2             = _mm_add_pd(fix2,tx);
1121             fiy2             = _mm_add_pd(fiy2,ty);
1122             fiz2             = _mm_add_pd(fiz2,tz);
1123
1124             fjx0             = _mm_add_pd(fjx0,tx);
1125             fjy0             = _mm_add_pd(fjy0,ty);
1126             fjz0             = _mm_add_pd(fjz0,tz);
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             r30              = _mm_mul_pd(rsq30,rinv30);
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             qq30             = _mm_mul_pd(iq3,jq0);
1136
1137             /* EWALD ELECTROSTATICS */
1138
1139             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140             ewrt             = _mm_mul_pd(r30,ewtabscale);
1141             ewitab           = _mm_cvttpd_epi32(ewrt);
1142             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1143             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1144             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1145             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1146
1147             fscal            = felec;
1148
1149             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = _mm_mul_pd(fscal,dx30);
1153             ty               = _mm_mul_pd(fscal,dy30);
1154             tz               = _mm_mul_pd(fscal,dz30);
1155
1156             /* Update vectorial force */
1157             fix3             = _mm_add_pd(fix3,tx);
1158             fiy3             = _mm_add_pd(fiy3,ty);
1159             fiz3             = _mm_add_pd(fiz3,tz);
1160
1161             fjx0             = _mm_add_pd(fjx0,tx);
1162             fjy0             = _mm_add_pd(fjy0,ty);
1163             fjz0             = _mm_add_pd(fjz0,tz);
1164
1165             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1166
1167             /* Inner loop uses 138 flops */
1168         }
1169
1170         /* End of innermost loop */
1171
1172         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1173                                               f+i_coord_offset,fshift+i_shift_offset);
1174
1175         /* Increment number of inner iterations */
1176         inneriter                  += j_index_end - j_index_start;
1177
1178         /* Outer loop uses 24 flops */
1179     }
1180
1181     /* Increment number of outer iterations */
1182     outeriter        += nri;
1183
1184     /* Update outer/inner flops */
1185
1186     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138);
1187 }