src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse2_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128d           c6grid_00;
  94     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  95     real             *vdwgridparam;
  96     __m128d           one_half = _mm_set1_pd(0.5);
  97     __m128d           minus_one = _mm_set1_pd(-1.0);
  98     __m128i          ewitab;
  99     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 100     real             *ewtab;
 101     __m128d          dummy_mask,cutoff_mask;
 102     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 103     __m128d          one     = _mm_set1_pd(1.0);
 104     __m128d          two     = _mm_set1_pd(2.0);
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = _mm_set1_pd(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121     vdwgridparam     = fr->ljpme_c6grid;
 122     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 123     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 124     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 125
 126     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 129     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 162         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm_setzero_pd();
 166         vvdwsum          = _mm_setzero_pd();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               &jx0,&jy0,&jz0);
 181
 182             /* Calculate displacement vector */
 183             dx00             = _mm_sub_pd(ix0,jx0);
 184             dy00             = _mm_sub_pd(iy0,jy0);
 185             dz00             = _mm_sub_pd(iz0,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 189
 190             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 191
 192             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = _mm_mul_pd(rsq00,rinv00);
 204
 205             /* Compute parameters for interactions between i and j atoms */
 206             qq00             = _mm_mul_pd(iq0,jq0);
 207             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 208                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 209
 210             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 211                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 212
 213             /* EWALD ELECTROSTATICS */
 214
 215             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 216             ewrt             = _mm_mul_pd(r00,ewtabscale);
 217             ewitab           = _mm_cvttpd_epi32(ewrt);
 218             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 219             ewitab           = _mm_slli_epi32(ewitab,2);
 220             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 221             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 222             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 223             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 224             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 225             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 226             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 227             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 228             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 229             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 230
 231             /* Analytical LJ-PME */
 232             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 233             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 234             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 235             exponent         = gmx_simd_exp_d(ewcljrsq);
 236             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 237             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 238             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 239             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 240             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 241             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 242             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 243             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             velecsum         = _mm_add_pd(velecsum,velec);
 247             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 248
 249             fscal            = _mm_add_pd(felec,fvdw);
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = _mm_mul_pd(fscal,dx00);
 253             ty               = _mm_mul_pd(fscal,dy00);
 254             tz               = _mm_mul_pd(fscal,dz00);
 255
 256             /* Update vectorial force */
 257             fix0             = _mm_add_pd(fix0,tx);
 258             fiy0             = _mm_add_pd(fiy0,ty);
 259             fiz0             = _mm_add_pd(fiz0,tz);
 260
 261             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 262
 263             /* Inner loop uses 69 flops */
 264         }
 265
 266         if(jidx<j_index_end)
 267         {
 268
 269             jnrA             = jjnr[jidx];
 270             j_coord_offsetA  = DIM*jnrA;
 271
 272             /* load j atom coordinates */
 273             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 274                                               &jx0,&jy0,&jz0);
 275
 276             /* Calculate displacement vector */
 277             dx00             = _mm_sub_pd(ix0,jx0);
 278             dy00             = _mm_sub_pd(iy0,jy0);
 279             dz00             = _mm_sub_pd(iz0,jz0);
 280
 281             /* Calculate squared distance and things based on it */
 282             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 283
 284             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 285
 286             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 287
 288             /* Load parameters for j particles */
 289             jq0              = _mm_load_sd(charge+jnrA+0);
 290             vdwjidx0A        = 2*vdwtype[jnrA+0];
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r00              = _mm_mul_pd(rsq00,rinv00);
 297
 298             /* Compute parameters for interactions between i and j atoms */
 299             qq00             = _mm_mul_pd(iq0,jq0);
 300             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 301
 302             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 303
 304             /* EWALD ELECTROSTATICS */
 305
 306             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 307             ewrt             = _mm_mul_pd(r00,ewtabscale);
 308             ewitab           = _mm_cvttpd_epi32(ewrt);
 309             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 310             ewitab           = _mm_slli_epi32(ewitab,2);
 311             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 312             ewtabD           = _mm_setzero_pd();
 313             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 314             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 315             ewtabFn          = _mm_setzero_pd();
 316             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 317             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 318             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 319             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 320             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 321
 322             /* Analytical LJ-PME */
 323             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 324             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 325             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 326             exponent         = gmx_simd_exp_d(ewcljrsq);
 327             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 328             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 329             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 330             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 331             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 332             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 333             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 334             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 338             velecsum         = _mm_add_pd(velecsum,velec);
 339             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 340             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 341
 342             fscal            = _mm_add_pd(felec,fvdw);
 343
 344             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = _mm_mul_pd(fscal,dx00);
 348             ty               = _mm_mul_pd(fscal,dy00);
 349             tz               = _mm_mul_pd(fscal,dz00);
 350
 351             /* Update vectorial force */
 352             fix0             = _mm_add_pd(fix0,tx);
 353             fiy0             = _mm_add_pd(fiy0,ty);
 354             fiz0             = _mm_add_pd(fiz0,tz);
 355
 356             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 357
 358             /* Inner loop uses 69 flops */
 359         }
 360
 361         /* End of innermost loop */
 362
 363         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 364                                               f+i_coord_offset,fshift+i_shift_offset);
 365
 366         ggid                        = gid[iidx];
 367         /* Update potential energies */
 368         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 369         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 370
 371         /* Increment number of inner iterations */
 372         inneriter                  += j_index_end - j_index_start;
 373
 374         /* Outer loop uses 9 flops */
 375     }
 376
 377     /* Increment number of outer iterations */
 378     outeriter        += nri;
 379
 380     /* Update outer/inner flops */
 381
 382     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*69);
 383 }
 384 /*
 385  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_double
 386  * Electrostatics interaction: Ewald
 387  * VdW interaction:            LJEwald
 388  * Geometry:                   Particle-Particle
 389  * Calculate force/pot:        Force
 390  */
 391 void
 392 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_double
 393                     (t_nblist                    * gmx_restrict       nlist,
 394                      rvec                        * gmx_restrict          xx,
 395                      rvec                        * gmx_restrict          ff,
 396                      t_forcerec                  * gmx_restrict          fr,
 397                      t_mdatoms                   * gmx_restrict     mdatoms,
 398                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 399                      t_nrnb                      * gmx_restrict        nrnb)
 400 {
 401     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 402      * just 0 for non-waters.
 403      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 404      * jnr indices corresponding to data put in the four positions in the SIMD register.
 405      */
 406     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 407     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 408     int              jnrA,jnrB;
 409     int              j_coord_offsetA,j_coord_offsetB;
 410     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 411     real             rcutoff_scalar;
 412     real             *shiftvec,*fshift,*x,*f;
 413     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 414     int              vdwioffset0;
 415     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 416     int              vdwjidx0A,vdwjidx0B;
 417     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 418     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 419     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 420     real             *charge;
 421     int              nvdwtype;
 422     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 423     int              *vdwtype;
 424     real             *vdwparam;
 425     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 426     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 427     __m128d           c6grid_00;
 428     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 429     real             *vdwgridparam;
 430     __m128d           one_half = _mm_set1_pd(0.5);
 431     __m128d           minus_one = _mm_set1_pd(-1.0);
 432     __m128i          ewitab;
 433     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 434     real             *ewtab;
 435     __m128d          dummy_mask,cutoff_mask;
 436     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 437     __m128d          one     = _mm_set1_pd(1.0);
 438     __m128d          two     = _mm_set1_pd(2.0);
 439     x                = xx[0];
 440     f                = ff[0];
 441
 442     nri              = nlist->nri;
 443     iinr             = nlist->iinr;
 444     jindex           = nlist->jindex;
 445     jjnr             = nlist->jjnr;
 446     shiftidx         = nlist->shift;
 447     gid              = nlist->gid;
 448     shiftvec         = fr->shift_vec[0];
 449     fshift           = fr->fshift[0];
 450     facel            = _mm_set1_pd(fr->epsfac);
 451     charge           = mdatoms->chargeA;
 452     nvdwtype         = fr->ntype;
 453     vdwparam         = fr->nbfp;
 454     vdwtype          = mdatoms->typeA;
 455     vdwgridparam     = fr->ljpme_c6grid;
 456     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 457     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 458     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 459
 460     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 461     ewtab            = fr->ic->tabq_coul_F;
 462     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 463     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 464
 465     /* Avoid stupid compiler warnings */
 466     jnrA = jnrB = 0;
 467     j_coord_offsetA = 0;
 468     j_coord_offsetB = 0;
 469
 470     outeriter        = 0;
 471     inneriter        = 0;
 472
 473     /* Start outer loop over neighborlists */
 474     for(iidx=0; iidx<nri; iidx++)
 475     {
 476         /* Load shift vector for this list */
 477         i_shift_offset   = DIM*shiftidx[iidx];
 478
 479         /* Load limits for loop over neighbors */
 480         j_index_start    = jindex[iidx];
 481         j_index_end      = jindex[iidx+1];
 482
 483         /* Get outer coordinate index */
 484         inr              = iinr[iidx];
 485         i_coord_offset   = DIM*inr;
 486
 487         /* Load i particle coords and add shift vector */
 488         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 489
 490         fix0             = _mm_setzero_pd();
 491         fiy0             = _mm_setzero_pd();
 492         fiz0             = _mm_setzero_pd();
 493
 494         /* Load parameters for i particles */
 495         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 496         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 497
 498         /* Start inner kernel loop */
 499         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 500         {
 501
 502             /* Get j neighbor index, and coordinate index */
 503             jnrA             = jjnr[jidx];
 504             jnrB             = jjnr[jidx+1];
 505             j_coord_offsetA  = DIM*jnrA;
 506             j_coord_offsetB  = DIM*jnrB;
 507
 508             /* load j atom coordinates */
 509             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 510                                               &jx0,&jy0,&jz0);
 511
 512             /* Calculate displacement vector */
 513             dx00             = _mm_sub_pd(ix0,jx0);
 514             dy00             = _mm_sub_pd(iy0,jy0);
 515             dz00             = _mm_sub_pd(iz0,jz0);
 516
 517             /* Calculate squared distance and things based on it */
 518             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 519
 520             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 521
 522             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 523
 524             /* Load parameters for j particles */
 525             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 526             vdwjidx0A        = 2*vdwtype[jnrA+0];
 527             vdwjidx0B        = 2*vdwtype[jnrB+0];
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             r00              = _mm_mul_pd(rsq00,rinv00);
 534
 535             /* Compute parameters for interactions between i and j atoms */
 536             qq00             = _mm_mul_pd(iq0,jq0);
 537             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 538                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 539
 540             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 541                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 546             ewrt             = _mm_mul_pd(r00,ewtabscale);
 547             ewitab           = _mm_cvttpd_epi32(ewrt);
 548             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 549             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 550                                          &ewtabF,&ewtabFn);
 551             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 552             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 553
 554             /* Analytical LJ-PME */
 555             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 556             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 557             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 558             exponent         = gmx_simd_exp_d(ewcljrsq);
 559             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 560             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 561             /* f6A = 6 * C6grid * (1 - poly) */
 562             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 563             /* f6B = C6grid * exponent * beta^6 */
 564             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 565             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 566             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 567
 568             fscal            = _mm_add_pd(felec,fvdw);
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = _mm_mul_pd(fscal,dx00);
 572             ty               = _mm_mul_pd(fscal,dy00);
 573             tz               = _mm_mul_pd(fscal,dz00);
 574
 575             /* Update vectorial force */
 576             fix0             = _mm_add_pd(fix0,tx);
 577             fiy0             = _mm_add_pd(fiy0,ty);
 578             fiz0             = _mm_add_pd(fiz0,tz);
 579
 580             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 581
 582             /* Inner loop uses 59 flops */
 583         }
 584
 585         if(jidx<j_index_end)
 586         {
 587
 588             jnrA             = jjnr[jidx];
 589             j_coord_offsetA  = DIM*jnrA;
 590
 591             /* load j atom coordinates */
 592             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 593                                               &jx0,&jy0,&jz0);
 594
 595             /* Calculate displacement vector */
 596             dx00             = _mm_sub_pd(ix0,jx0);
 597             dy00             = _mm_sub_pd(iy0,jy0);
 598             dz00             = _mm_sub_pd(iz0,jz0);
 599
 600             /* Calculate squared distance and things based on it */
 601             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 602
 603             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 604
 605             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 606
 607             /* Load parameters for j particles */
 608             jq0              = _mm_load_sd(charge+jnrA+0);
 609             vdwjidx0A        = 2*vdwtype[jnrA+0];
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             r00              = _mm_mul_pd(rsq00,rinv00);
 616
 617             /* Compute parameters for interactions between i and j atoms */
 618             qq00             = _mm_mul_pd(iq0,jq0);
 619             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 620
 621             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 622
 623             /* EWALD ELECTROSTATICS */
 624
 625             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 626             ewrt             = _mm_mul_pd(r00,ewtabscale);
 627             ewitab           = _mm_cvttpd_epi32(ewrt);
 628             eweps            = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
 629             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 630             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
 631             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 632
 633             /* Analytical LJ-PME */
 634             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 635             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 636             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 637             exponent         = gmx_simd_exp_d(ewcljrsq);
 638             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 639             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 640             /* f6A = 6 * C6grid * (1 - poly) */
 641             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 642             /* f6B = C6grid * exponent * beta^6 */
 643             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 644             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 645             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 646
 647             fscal            = _mm_add_pd(felec,fvdw);
 648
 649             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 650
 651             /* Calculate temporary vectorial force */
 652             tx               = _mm_mul_pd(fscal,dx00);
 653             ty               = _mm_mul_pd(fscal,dy00);
 654             tz               = _mm_mul_pd(fscal,dz00);
 655
 656             /* Update vectorial force */
 657             fix0             = _mm_add_pd(fix0,tx);
 658             fiy0             = _mm_add_pd(fiy0,ty);
 659             fiz0             = _mm_add_pd(fiz0,tz);
 660
 661             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 662
 663             /* Inner loop uses 59 flops */
 664         }
 665
 666         /* End of innermost loop */
 667
 668         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 669                                               f+i_coord_offset,fshift+i_shift_offset);
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 7 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*59);
 683 }