src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sse4_1_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
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   8  *
   9  * GROMACS is free software; you can redistribute it and/or
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  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse4_1_double
  54  * Electrostatics interaction: None
  55  * VdW interaction:            LJEwald
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  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     __m128d          dummy_mask,cutoff_mask;
  99     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 100     __m128d          one     = _mm_set1_pd(1.0);
 101     __m128d          two     = _mm_set1_pd(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116     vdwgridparam     = fr->ljpme_c6grid;
 117     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 118     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 119     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 120
 121     /* Avoid stupid compiler warnings */
 122     jnrA = jnrB = 0;
 123     j_coord_offsetA = 0;
 124     j_coord_offsetB = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     /* Start outer loop over neighborlists */
 130     for(iidx=0; iidx<nri; iidx++)
 131     {
 132         /* Load shift vector for this list */
 133         i_shift_offset   = DIM*shiftidx[iidx];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 145
 146         fix0             = _mm_setzero_pd();
 147         fiy0             = _mm_setzero_pd();
 148         fiz0             = _mm_setzero_pd();
 149
 150         /* Load parameters for i particles */
 151         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 152
 153         /* Reset potential sums */
 154         vvdwsum          = _mm_setzero_pd();
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 158         {
 159
 160             /* Get j neighbor index, and coordinate index */
 161             jnrA             = jjnr[jidx];
 162             jnrB             = jjnr[jidx+1];
 163             j_coord_offsetA  = DIM*jnrA;
 164             j_coord_offsetB  = DIM*jnrB;
 165
 166             /* load j atom coordinates */
 167             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 168                                               &jx0,&jy0,&jz0);
 169
 170             /* Calculate displacement vector */
 171             dx00             = _mm_sub_pd(ix0,jx0);
 172             dy00             = _mm_sub_pd(iy0,jy0);
 173             dz00             = _mm_sub_pd(iz0,jz0);
 174
 175             /* Calculate squared distance and things based on it */
 176             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 177
 178             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 179
 180             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 181
 182             /* Load parameters for j particles */
 183             vdwjidx0A        = 2*vdwtype[jnrA+0];
 184             vdwjidx0B        = 2*vdwtype[jnrB+0];
 185
 186             /**************************
 187              * CALCULATE INTERACTIONS *
 188              **************************/
 189
 190             r00              = _mm_mul_pd(rsq00,rinv00);
 191
 192             /* Compute parameters for interactions between i and j atoms */
 193             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 194                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 195             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 196                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 197
 198             /* Analytical LJ-PME */
 199             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 200             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 201             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 202             exponent         = gmx_simd_exp_d(ewcljrsq);
 203             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 204             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 205             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 206             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 207             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 208             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 209             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 210             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);
 211
 212             /* Update potential sum for this i atom from the interaction with this j atom. */
 213             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 214
 215             fscal            = fvdw;
 216
 217             /* Calculate temporary vectorial force */
 218             tx               = _mm_mul_pd(fscal,dx00);
 219             ty               = _mm_mul_pd(fscal,dy00);
 220             tz               = _mm_mul_pd(fscal,dz00);
 221
 222             /* Update vectorial force */
 223             fix0             = _mm_add_pd(fix0,tx);
 224             fiy0             = _mm_add_pd(fiy0,ty);
 225             fiz0             = _mm_add_pd(fiz0,tz);
 226
 227             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 228
 229             /* Inner loop uses 51 flops */
 230         }
 231
 232         if(jidx<j_index_end)
 233         {
 234
 235             jnrA             = jjnr[jidx];
 236             j_coord_offsetA  = DIM*jnrA;
 237
 238             /* load j atom coordinates */
 239             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 240                                               &jx0,&jy0,&jz0);
 241
 242             /* Calculate displacement vector */
 243             dx00             = _mm_sub_pd(ix0,jx0);
 244             dy00             = _mm_sub_pd(iy0,jy0);
 245             dz00             = _mm_sub_pd(iz0,jz0);
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 249
 250             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 251
 252             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 253
 254             /* Load parameters for j particles */
 255             vdwjidx0A        = 2*vdwtype[jnrA+0];
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             r00              = _mm_mul_pd(rsq00,rinv00);
 262
 263             /* Compute parameters for interactions between i and j atoms */
 264             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 265
 266             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 267
 268             /* Analytical LJ-PME */
 269             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 270             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 271             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 272             exponent         = gmx_simd_exp_d(ewcljrsq);
 273             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 274             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 275             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 276             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 277             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 278             vvdw             = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
 279             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 280             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);
 281
 282             /* Update potential sum for this i atom from the interaction with this j atom. */
 283             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 284             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 285
 286             fscal            = fvdw;
 287
 288             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 289
 290             /* Calculate temporary vectorial force */
 291             tx               = _mm_mul_pd(fscal,dx00);
 292             ty               = _mm_mul_pd(fscal,dy00);
 293             tz               = _mm_mul_pd(fscal,dz00);
 294
 295             /* Update vectorial force */
 296             fix0             = _mm_add_pd(fix0,tx);
 297             fiy0             = _mm_add_pd(fiy0,ty);
 298             fiz0             = _mm_add_pd(fiz0,tz);
 299
 300             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 301
 302             /* Inner loop uses 51 flops */
 303         }
 304
 305         /* End of innermost loop */
 306
 307         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 308                                               f+i_coord_offset,fshift+i_shift_offset);
 309
 310         ggid                        = gid[iidx];
 311         /* Update potential energies */
 312         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 313
 314         /* Increment number of inner iterations */
 315         inneriter                  += j_index_end - j_index_start;
 316
 317         /* Outer loop uses 7 flops */
 318     }
 319
 320     /* Increment number of outer iterations */
 321     outeriter        += nri;
 322
 323     /* Update outer/inner flops */
 324
 325     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*51);
 326 }
 327 /*
 328  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_double
 329  * Electrostatics interaction: None
 330  * VdW interaction:            LJEwald
 331  * Geometry:                   Particle-Particle
 332  * Calculate force/pot:        Force
 333  */
 334 void
 335 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse4_1_double
 336                     (t_nblist                    * gmx_restrict       nlist,
 337                      rvec                        * gmx_restrict          xx,
 338                      rvec                        * gmx_restrict          ff,
 339                      t_forcerec                  * gmx_restrict          fr,
 340                      t_mdatoms                   * gmx_restrict     mdatoms,
 341                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 342                      t_nrnb                      * gmx_restrict        nrnb)
 343 {
 344     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 345      * just 0 for non-waters.
 346      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 347      * jnr indices corresponding to data put in the four positions in the SIMD register.
 348      */
 349     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 350     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 351     int              jnrA,jnrB;
 352     int              j_coord_offsetA,j_coord_offsetB;
 353     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 354     real             rcutoff_scalar;
 355     real             *shiftvec,*fshift,*x,*f;
 356     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 357     int              vdwioffset0;
 358     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 359     int              vdwjidx0A,vdwjidx0B;
 360     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 361     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 362     int              nvdwtype;
 363     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 364     int              *vdwtype;
 365     real             *vdwparam;
 366     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 367     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 368     __m128d           c6grid_00;
 369     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 370     real             *vdwgridparam;
 371     __m128d           one_half = _mm_set1_pd(0.5);
 372     __m128d           minus_one = _mm_set1_pd(-1.0);
 373     __m128d          dummy_mask,cutoff_mask;
 374     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 375     __m128d          one     = _mm_set1_pd(1.0);
 376     __m128d          two     = _mm_set1_pd(2.0);
 377     x                = xx[0];
 378     f                = ff[0];
 379
 380     nri              = nlist->nri;
 381     iinr             = nlist->iinr;
 382     jindex           = nlist->jindex;
 383     jjnr             = nlist->jjnr;
 384     shiftidx         = nlist->shift;
 385     gid              = nlist->gid;
 386     shiftvec         = fr->shift_vec[0];
 387     fshift           = fr->fshift[0];
 388     nvdwtype         = fr->ntype;
 389     vdwparam         = fr->nbfp;
 390     vdwtype          = mdatoms->typeA;
 391     vdwgridparam     = fr->ljpme_c6grid;
 392     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 393     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 394     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 395
 396     /* Avoid stupid compiler warnings */
 397     jnrA = jnrB = 0;
 398     j_coord_offsetA = 0;
 399     j_coord_offsetB = 0;
 400
 401     outeriter        = 0;
 402     inneriter        = 0;
 403
 404     /* Start outer loop over neighborlists */
 405     for(iidx=0; iidx<nri; iidx++)
 406     {
 407         /* Load shift vector for this list */
 408         i_shift_offset   = DIM*shiftidx[iidx];
 409
 410         /* Load limits for loop over neighbors */
 411         j_index_start    = jindex[iidx];
 412         j_index_end      = jindex[iidx+1];
 413
 414         /* Get outer coordinate index */
 415         inr              = iinr[iidx];
 416         i_coord_offset   = DIM*inr;
 417
 418         /* Load i particle coords and add shift vector */
 419         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 420
 421         fix0             = _mm_setzero_pd();
 422         fiy0             = _mm_setzero_pd();
 423         fiz0             = _mm_setzero_pd();
 424
 425         /* Load parameters for i particles */
 426         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 427
 428         /* Start inner kernel loop */
 429         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 430         {
 431
 432             /* Get j neighbor index, and coordinate index */
 433             jnrA             = jjnr[jidx];
 434             jnrB             = jjnr[jidx+1];
 435             j_coord_offsetA  = DIM*jnrA;
 436             j_coord_offsetB  = DIM*jnrB;
 437
 438             /* load j atom coordinates */
 439             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 440                                               &jx0,&jy0,&jz0);
 441
 442             /* Calculate displacement vector */
 443             dx00             = _mm_sub_pd(ix0,jx0);
 444             dy00             = _mm_sub_pd(iy0,jy0);
 445             dz00             = _mm_sub_pd(iz0,jz0);
 446
 447             /* Calculate squared distance and things based on it */
 448             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 449
 450             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 451
 452             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 453
 454             /* Load parameters for j particles */
 455             vdwjidx0A        = 2*vdwtype[jnrA+0];
 456             vdwjidx0B        = 2*vdwtype[jnrB+0];
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             r00              = _mm_mul_pd(rsq00,rinv00);
 463
 464             /* Compute parameters for interactions between i and j atoms */
 465             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 466                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 467             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 468                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 469
 470             /* Analytical LJ-PME */
 471             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 472             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 473             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 474             exponent         = gmx_simd_exp_d(ewcljrsq);
 475             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 476             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 477             /* f6A = 6 * C6grid * (1 - poly) */
 478             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 479             /* f6B = C6grid * exponent * beta^6 */
 480             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 481             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 482             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);
 483
 484             fscal            = fvdw;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = _mm_mul_pd(fscal,dx00);
 488             ty               = _mm_mul_pd(fscal,dy00);
 489             tz               = _mm_mul_pd(fscal,dz00);
 490
 491             /* Update vectorial force */
 492             fix0             = _mm_add_pd(fix0,tx);
 493             fiy0             = _mm_add_pd(fiy0,ty);
 494             fiz0             = _mm_add_pd(fiz0,tz);
 495
 496             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 497
 498             /* Inner loop uses 46 flops */
 499         }
 500
 501         if(jidx<j_index_end)
 502         {
 503
 504             jnrA             = jjnr[jidx];
 505             j_coord_offsetA  = DIM*jnrA;
 506
 507             /* load j atom coordinates */
 508             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 509                                               &jx0,&jy0,&jz0);
 510
 511             /* Calculate displacement vector */
 512             dx00             = _mm_sub_pd(ix0,jx0);
 513             dy00             = _mm_sub_pd(iy0,jy0);
 514             dz00             = _mm_sub_pd(iz0,jz0);
 515
 516             /* Calculate squared distance and things based on it */
 517             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 518
 519             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 520
 521             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 522
 523             /* Load parameters for j particles */
 524             vdwjidx0A        = 2*vdwtype[jnrA+0];
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r00              = _mm_mul_pd(rsq00,rinv00);
 531
 532             /* Compute parameters for interactions between i and j atoms */
 533             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 534
 535             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 536
 537             /* Analytical LJ-PME */
 538             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 539             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 540             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 541             exponent         = gmx_simd_exp_d(ewcljrsq);
 542             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 543             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 544             /* f6A = 6 * C6grid * (1 - poly) */
 545             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 546             /* f6B = C6grid * exponent * beta^6 */
 547             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 548             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 549             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);
 550
 551             fscal            = fvdw;
 552
 553             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = _mm_mul_pd(fscal,dx00);
 557             ty               = _mm_mul_pd(fscal,dy00);
 558             tz               = _mm_mul_pd(fscal,dz00);
 559
 560             /* Update vectorial force */
 561             fix0             = _mm_add_pd(fix0,tx);
 562             fiy0             = _mm_add_pd(fiy0,ty);
 563             fiz0             = _mm_add_pd(fiz0,tz);
 564
 565             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 566
 567             /* Inner loop uses 46 flops */
 568         }
 569
 570         /* End of innermost loop */
 571
 572         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 573                                               f+i_coord_offset,fshift+i_shift_offset);
 574
 575         /* Increment number of inner iterations */
 576         inneriter                  += j_index_end - j_index_start;
 577
 578         /* Outer loop uses 6 flops */
 579     }
 580
 581     /* Increment number of outer iterations */
 582     outeriter        += nri;
 583
 584     /* Update outer/inner flops */
 585
 586     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*46);
 587 }