src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_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_GeomP1P1_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_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              vdwjidx0A,vdwjidx0B;
  69     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     int              nvdwtype;
  74     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  75     int              *vdwtype;
  76     real             *vdwparam;
  77     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  78     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  79     __m128i          ewitab;
  80     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  81     real             *ewtab;
  82     __m128d          dummy_mask,cutoff_mask;
  83     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  84     __m128d          one     = _mm_set1_pd(1.0);
  85     __m128d          two     = _mm_set1_pd(2.0);
  86     x                = xx[0];
  87     f                = ff[0];
  88
  89     nri              = nlist->nri;
  90     iinr             = nlist->iinr;
  91     jindex           = nlist->jindex;
  92     jjnr             = nlist->jjnr;
  93     shiftidx         = nlist->shift;
  94     gid              = nlist->gid;
  95     shiftvec         = fr->shift_vec[0];
  96     fshift           = fr->fshift[0];
  97     facel            = _mm_set1_pd(fr->epsfac);
  98     charge           = mdatoms->chargeA;
  99     nvdwtype         = fr->ntype;
 100     vdwparam         = fr->nbfp;
 101     vdwtype          = mdatoms->typeA;
 102
 103     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 104     ewtab            = fr->ic->tabq_coul_FDV0;
 105     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 106     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 107
 108     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 109     rcutoff_scalar   = fr->rcoulomb;
 110     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 111     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 112
 113     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 114     rvdw             = _mm_set1_pd(fr->rvdw);
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129
 130         /* Load limits for loop over neighbors */
 131         j_index_start    = jindex[iidx];
 132         j_index_end      = jindex[iidx+1];
 133
 134         /* Get outer coordinate index */
 135         inr              = iinr[iidx];
 136         i_coord_offset   = DIM*inr;
 137
 138         /* Load i particle coords and add shift vector */
 139         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 140
 141         fix0             = _mm_setzero_pd();
 142         fiy0             = _mm_setzero_pd();
 143         fiz0             = _mm_setzero_pd();
 144
 145         /* Load parameters for i particles */
 146         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 147         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149         /* Reset potential sums */
 150         velecsum         = _mm_setzero_pd();
 151         vvdwsum          = _mm_setzero_pd();
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 155         {
 156
 157             /* Get j neighbor index, and coordinate index */
 158             jnrA             = jjnr[jidx];
 159             jnrB             = jjnr[jidx+1];
 160             j_coord_offsetA  = DIM*jnrA;
 161             j_coord_offsetB  = DIM*jnrB;
 162
 163             /* load j atom coordinates */
 164             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 165                                               &jx0,&jy0,&jz0);
 166
 167             /* Calculate displacement vector */
 168             dx00             = _mm_sub_pd(ix0,jx0);
 169             dy00             = _mm_sub_pd(iy0,jy0);
 170             dz00             = _mm_sub_pd(iz0,jz0);
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 174
 175             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 176
 177             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 178
 179             /* Load parameters for j particles */
 180             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 181             vdwjidx0A        = 2*vdwtype[jnrA+0];
 182             vdwjidx0B        = 2*vdwtype[jnrB+0];
 183
 184             /**************************
 185              * CALCULATE INTERACTIONS *
 186              **************************/
 187
 188             if (gmx_mm_any_lt(rsq00,rcutoff2))
 189             {
 190
 191             r00              = _mm_mul_pd(rsq00,rinv00);
 192
 193             /* Compute parameters for interactions between i and j atoms */
 194             qq00             = _mm_mul_pd(iq0,jq0);
 195             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 196                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 197
 198             /* EWALD ELECTROSTATICS */
 199
 200             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 201             ewrt             = _mm_mul_pd(r00,ewtabscale);
 202             ewitab           = _mm_cvttpd_epi32(ewrt);
 203             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 204             ewitab           = _mm_slli_epi32(ewitab,2);
 205             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 206             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 207             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 208             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 209             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 210             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 211             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 212             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 213             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 214             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 215
 216             /* LENNARD-JONES DISPERSION/REPULSION */
 217
 218             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 219             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 220             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 221             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) ,
 222                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 223             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 224
 225             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 226
 227             /* Update potential sum for this i atom from the interaction with this j atom. */
 228             velec            = _mm_and_pd(velec,cutoff_mask);
 229             velecsum         = _mm_add_pd(velecsum,velec);
 230             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 231             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 232
 233             fscal            = _mm_add_pd(felec,fvdw);
 234
 235             fscal            = _mm_and_pd(fscal,cutoff_mask);
 236
 237             /* Calculate temporary vectorial force */
 238             tx               = _mm_mul_pd(fscal,dx00);
 239             ty               = _mm_mul_pd(fscal,dy00);
 240             tz               = _mm_mul_pd(fscal,dz00);
 241
 242             /* Update vectorial force */
 243             fix0             = _mm_add_pd(fix0,tx);
 244             fiy0             = _mm_add_pd(fiy0,ty);
 245             fiz0             = _mm_add_pd(fiz0,tz);
 246
 247             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 248
 249             }
 250
 251             /* Inner loop uses 64 flops */
 252         }
 253
 254         if(jidx<j_index_end)
 255         {
 256
 257             jnrA             = jjnr[jidx];
 258             j_coord_offsetA  = DIM*jnrA;
 259
 260             /* load j atom coordinates */
 261             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 262                                               &jx0,&jy0,&jz0);
 263
 264             /* Calculate displacement vector */
 265             dx00             = _mm_sub_pd(ix0,jx0);
 266             dy00             = _mm_sub_pd(iy0,jy0);
 267             dz00             = _mm_sub_pd(iz0,jz0);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 271
 272             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 273
 274             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 275
 276             /* Load parameters for j particles */
 277             jq0              = _mm_load_sd(charge+jnrA+0);
 278             vdwjidx0A        = 2*vdwtype[jnrA+0];
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             if (gmx_mm_any_lt(rsq00,rcutoff2))
 285             {
 286
 287             r00              = _mm_mul_pd(rsq00,rinv00);
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             qq00             = _mm_mul_pd(iq0,jq0);
 291             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 292
 293             /* EWALD ELECTROSTATICS */
 294
 295             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 296             ewrt             = _mm_mul_pd(r00,ewtabscale);
 297             ewitab           = _mm_cvttpd_epi32(ewrt);
 298             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 299             ewitab           = _mm_slli_epi32(ewitab,2);
 300             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 301             ewtabD           = _mm_setzero_pd();
 302             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 303             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 304             ewtabFn          = _mm_setzero_pd();
 305             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 306             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 307             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 308             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 309             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 310
 311             /* LENNARD-JONES DISPERSION/REPULSION */
 312
 313             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 314             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 315             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 316             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) ,
 317                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 318             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 319
 320             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 321
 322             /* Update potential sum for this i atom from the interaction with this j atom. */
 323             velec            = _mm_and_pd(velec,cutoff_mask);
 324             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 325             velecsum         = _mm_add_pd(velecsum,velec);
 326             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 327             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 328             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 329
 330             fscal            = _mm_add_pd(felec,fvdw);
 331
 332             fscal            = _mm_and_pd(fscal,cutoff_mask);
 333
 334             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_pd(fscal,dx00);
 338             ty               = _mm_mul_pd(fscal,dy00);
 339             tz               = _mm_mul_pd(fscal,dz00);
 340
 341             /* Update vectorial force */
 342             fix0             = _mm_add_pd(fix0,tx);
 343             fiy0             = _mm_add_pd(fiy0,ty);
 344             fiz0             = _mm_add_pd(fiz0,tz);
 345
 346             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 347
 348             }
 349
 350             /* Inner loop uses 64 flops */
 351         }
 352
 353         /* End of innermost loop */
 354
 355         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 356                                               f+i_coord_offset,fshift+i_shift_offset);
 357
 358         ggid                        = gid[iidx];
 359         /* Update potential energies */
 360         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 361         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 362
 363         /* Increment number of inner iterations */
 364         inneriter                  += j_index_end - j_index_start;
 365
 366         /* Outer loop uses 9 flops */
 367     }
 368
 369     /* Increment number of outer iterations */
 370     outeriter        += nri;
 371
 372     /* Update outer/inner flops */
 373
 374     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*64);
 375 }
 376 /*
 377  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_double
 378  * Electrostatics interaction: Ewald
 379  * VdW interaction:            LennardJones
 380  * Geometry:                   Particle-Particle
 381  * Calculate force/pot:        Force
 382  */
 383 void
 384 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_double
 385                     (t_nblist * gmx_restrict                nlist,
 386                      rvec * gmx_restrict                    xx,
 387                      rvec * gmx_restrict                    ff,
 388                      t_forcerec * gmx_restrict              fr,
 389                      t_mdatoms * gmx_restrict               mdatoms,
 390                      nb_kernel_data_t * gmx_restrict        kernel_data,
 391                      t_nrnb * gmx_restrict                  nrnb)
 392 {
 393     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 394      * just 0 for non-waters.
 395      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 396      * jnr indices corresponding to data put in the four positions in the SIMD register.
 397      */
 398     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 399     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 400     int              jnrA,jnrB;
 401     int              j_coord_offsetA,j_coord_offsetB;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             rcutoff_scalar;
 404     real             *shiftvec,*fshift,*x,*f;
 405     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 406     int              vdwioffset0;
 407     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 408     int              vdwjidx0A,vdwjidx0B;
 409     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 410     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 411     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 412     real             *charge;
 413     int              nvdwtype;
 414     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 415     int              *vdwtype;
 416     real             *vdwparam;
 417     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 418     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 419     __m128i          ewitab;
 420     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 421     real             *ewtab;
 422     __m128d          dummy_mask,cutoff_mask;
 423     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 424     __m128d          one     = _mm_set1_pd(1.0);
 425     __m128d          two     = _mm_set1_pd(2.0);
 426     x                = xx[0];
 427     f                = ff[0];
 428
 429     nri              = nlist->nri;
 430     iinr             = nlist->iinr;
 431     jindex           = nlist->jindex;
 432     jjnr             = nlist->jjnr;
 433     shiftidx         = nlist->shift;
 434     gid              = nlist->gid;
 435     shiftvec         = fr->shift_vec[0];
 436     fshift           = fr->fshift[0];
 437     facel            = _mm_set1_pd(fr->epsfac);
 438     charge           = mdatoms->chargeA;
 439     nvdwtype         = fr->ntype;
 440     vdwparam         = fr->nbfp;
 441     vdwtype          = mdatoms->typeA;
 442
 443     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 444     ewtab            = fr->ic->tabq_coul_F;
 445     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 446     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 447
 448     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 449     rcutoff_scalar   = fr->rcoulomb;
 450     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 451     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 452
 453     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 454     rvdw             = _mm_set1_pd(fr->rvdw);
 455
 456     /* Avoid stupid compiler warnings */
 457     jnrA = jnrB = 0;
 458     j_coord_offsetA = 0;
 459     j_coord_offsetB = 0;
 460
 461     outeriter        = 0;
 462     inneriter        = 0;
 463
 464     /* Start outer loop over neighborlists */
 465     for(iidx=0; iidx<nri; iidx++)
 466     {
 467         /* Load shift vector for this list */
 468         i_shift_offset   = DIM*shiftidx[iidx];
 469
 470         /* Load limits for loop over neighbors */
 471         j_index_start    = jindex[iidx];
 472         j_index_end      = jindex[iidx+1];
 473
 474         /* Get outer coordinate index */
 475         inr              = iinr[iidx];
 476         i_coord_offset   = DIM*inr;
 477
 478         /* Load i particle coords and add shift vector */
 479         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 480
 481         fix0             = _mm_setzero_pd();
 482         fiy0             = _mm_setzero_pd();
 483         fiz0             = _mm_setzero_pd();
 484
 485         /* Load parameters for i particles */
 486         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 487         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 488
 489         /* Start inner kernel loop */
 490         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 491         {
 492
 493             /* Get j neighbor index, and coordinate index */
 494             jnrA             = jjnr[jidx];
 495             jnrB             = jjnr[jidx+1];
 496             j_coord_offsetA  = DIM*jnrA;
 497             j_coord_offsetB  = DIM*jnrB;
 498
 499             /* load j atom coordinates */
 500             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 501                                               &jx0,&jy0,&jz0);
 502
 503             /* Calculate displacement vector */
 504             dx00             = _mm_sub_pd(ix0,jx0);
 505             dy00             = _mm_sub_pd(iy0,jy0);
 506             dz00             = _mm_sub_pd(iz0,jz0);
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 510
 511             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 512
 513             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 514
 515             /* Load parameters for j particles */
 516             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 517             vdwjidx0A        = 2*vdwtype[jnrA+0];
 518             vdwjidx0B        = 2*vdwtype[jnrB+0];
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (gmx_mm_any_lt(rsq00,rcutoff2))
 525             {
 526
 527             r00              = _mm_mul_pd(rsq00,rinv00);
 528
 529             /* Compute parameters for interactions between i and j atoms */
 530             qq00             = _mm_mul_pd(iq0,jq0);
 531             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 532                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 533
 534             /* EWALD ELECTROSTATICS */
 535
 536             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 537             ewrt             = _mm_mul_pd(r00,ewtabscale);
 538             ewitab           = _mm_cvttpd_epi32(ewrt);
 539             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 540             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 541                                          &ewtabF,&ewtabFn);
 542             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 543             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 544
 545             /* LENNARD-JONES DISPERSION/REPULSION */
 546
 547             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 548             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 549
 550             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 551
 552             fscal            = _mm_add_pd(felec,fvdw);
 553
 554             fscal            = _mm_and_pd(fscal,cutoff_mask);
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = _mm_mul_pd(fscal,dx00);
 558             ty               = _mm_mul_pd(fscal,dy00);
 559             tz               = _mm_mul_pd(fscal,dz00);
 560
 561             /* Update vectorial force */
 562             fix0             = _mm_add_pd(fix0,tx);
 563             fiy0             = _mm_add_pd(fiy0,ty);
 564             fiz0             = _mm_add_pd(fiz0,tz);
 565
 566             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 567
 568             }
 569
 570             /* Inner loop uses 46 flops */
 571         }
 572
 573         if(jidx<j_index_end)
 574         {
 575
 576             jnrA             = jjnr[jidx];
 577             j_coord_offsetA  = DIM*jnrA;
 578
 579             /* load j atom coordinates */
 580             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 581                                               &jx0,&jy0,&jz0);
 582
 583             /* Calculate displacement vector */
 584             dx00             = _mm_sub_pd(ix0,jx0);
 585             dy00             = _mm_sub_pd(iy0,jy0);
 586             dz00             = _mm_sub_pd(iz0,jz0);
 587
 588             /* Calculate squared distance and things based on it */
 589             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 590
 591             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 592
 593             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 594
 595             /* Load parameters for j particles */
 596             jq0              = _mm_load_sd(charge+jnrA+0);
 597             vdwjidx0A        = 2*vdwtype[jnrA+0];
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             if (gmx_mm_any_lt(rsq00,rcutoff2))
 604             {
 605
 606             r00              = _mm_mul_pd(rsq00,rinv00);
 607
 608             /* Compute parameters for interactions between i and j atoms */
 609             qq00             = _mm_mul_pd(iq0,jq0);
 610             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 611
 612             /* EWALD ELECTROSTATICS */
 613
 614             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 615             ewrt             = _mm_mul_pd(r00,ewtabscale);
 616             ewitab           = _mm_cvttpd_epi32(ewrt);
 617             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 618             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 619             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 620             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 621
 622             /* LENNARD-JONES DISPERSION/REPULSION */
 623
 624             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 625             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 626
 627             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 628
 629             fscal            = _mm_add_pd(felec,fvdw);
 630
 631             fscal            = _mm_and_pd(fscal,cutoff_mask);
 632
 633             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 634
 635             /* Calculate temporary vectorial force */
 636             tx               = _mm_mul_pd(fscal,dx00);
 637             ty               = _mm_mul_pd(fscal,dy00);
 638             tz               = _mm_mul_pd(fscal,dz00);
 639
 640             /* Update vectorial force */
 641             fix0             = _mm_add_pd(fix0,tx);
 642             fiy0             = _mm_add_pd(fiy0,ty);
 643             fiz0             = _mm_add_pd(fiz0,tz);
 644
 645             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 646
 647             }
 648
 649             /* Inner loop uses 46 flops */
 650         }
 651
 652         /* End of innermost loop */
 653
 654         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 655                                               f+i_coord_offset,fshift+i_shift_offset);
 656
 657         /* Increment number of inner iterations */
 658         inneriter                  += j_index_end - j_index_start;
 659
 660         /* Outer loop uses 7 flops */
 661     }
 662
 663     /* Increment number of outer iterations */
 664     outeriter        += nri;
 665
 666     /* Update outer/inner flops */
 667
 668     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*46);
 669 }