src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecNone_VdwLJEw_GeomP1P1_sparc64_hpc_ace_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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_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 "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     int              nvdwtype;
  85     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  89     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  90     _fjsp_v2r8           c6grid_00;
  91     real                 *vdwgridparam;
  92     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  93     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
  94     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
  95     _fjsp_v2r8       itab_tmp;
  96     _fjsp_v2r8       dummy_mask,cutoff_mask;
  97     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  98     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  99     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     nvdwtype         = fr->ntype;
 113     vdwparam         = fr->nbfp;
 114     vdwtype          = mdatoms->typeA;
 115     vdwgridparam     = fr->ljpme_c6grid;
 116     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 117     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 118     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 119
 120     /* Avoid stupid compiler warnings */
 121     jnrA = jnrB = 0;
 122     j_coord_offsetA = 0;
 123     j_coord_offsetB = 0;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     /* Start outer loop over neighborlists */
 129     for(iidx=0; iidx<nri; iidx++)
 130     {
 131         /* Load shift vector for this list */
 132         i_shift_offset   = DIM*shiftidx[iidx];
 133
 134         /* Load limits for loop over neighbors */
 135         j_index_start    = jindex[iidx];
 136         j_index_end      = jindex[iidx+1];
 137
 138         /* Get outer coordinate index */
 139         inr              = iinr[iidx];
 140         i_coord_offset   = DIM*inr;
 141
 142         /* Load i particle coords and add shift vector */
 143         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 144
 145         fix0             = _fjsp_setzero_v2r8();
 146         fiy0             = _fjsp_setzero_v2r8();
 147         fiz0             = _fjsp_setzero_v2r8();
 148
 149         /* Load parameters for i particles */
 150         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152         /* Reset potential sums */
 153         vvdwsum          = _fjsp_setzero_v2r8();
 154
 155         /* Start inner kernel loop */
 156         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 157         {
 158
 159             /* Get j neighbor index, and coordinate index */
 160             jnrA             = jjnr[jidx];
 161             jnrB             = jjnr[jidx+1];
 162             j_coord_offsetA  = DIM*jnrA;
 163             j_coord_offsetB  = DIM*jnrB;
 164
 165             /* load j atom coordinates */
 166             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 167                                               &jx0,&jy0,&jz0);
 168
 169             /* Calculate displacement vector */
 170             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 171             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 172             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 176
 177             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 178
 179             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 180
 181             /* Load parameters for j particles */
 182             vdwjidx0A        = 2*vdwtype[jnrA+0];
 183             vdwjidx0B        = 2*vdwtype[jnrB+0];
 184
 185             /**************************
 186              * CALCULATE INTERACTIONS *
 187              **************************/
 188
 189             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 190
 191             /* Compute parameters for interactions between i and j atoms */
 192             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 193                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 194
 195             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 196                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 197
 198             /* Analytical LJ-PME */
 199             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 200             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 201             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(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             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 205             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 206             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 207             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 208             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 209             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 210             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 211
 212             /* Update potential sum for this i atom from the interaction with this j atom. */
 213             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 214
 215             fscal            = fvdw;
 216
 217             /* Update vectorial force */
 218             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 219             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 220             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 221
 222             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 223
 224             /* Inner loop uses 50 flops */
 225         }
 226
 227         if(jidx<j_index_end)
 228         {
 229
 230             jnrA             = jjnr[jidx];
 231             j_coord_offsetA  = DIM*jnrA;
 232
 233             /* load j atom coordinates */
 234             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 235                                               &jx0,&jy0,&jz0);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 239             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 240             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 244
 245             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 246
 247             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 248
 249             /* Load parameters for j particles */
 250             vdwjidx0A        = 2*vdwtype[jnrA+0];
 251
 252             /**************************
 253              * CALCULATE INTERACTIONS *
 254              **************************/
 255
 256             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 257
 258             /* Compute parameters for interactions between i and j atoms */
 259             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 260
 261             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 262
 263             /* Analytical LJ-PME */
 264             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 265             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 266             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 267             exponent         = gmx_simd_exp_d(-ewcljrsq);
 268             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 269             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 270             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 271             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 272             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 273             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 274             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 275             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 276
 277             /* Update potential sum for this i atom from the interaction with this j atom. */
 278             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 279             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 280
 281             fscal            = fvdw;
 282
 283             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 284
 285             /* Update vectorial force */
 286             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 287             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 288             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 289
 290             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 291
 292             /* Inner loop uses 50 flops */
 293         }
 294
 295         /* End of innermost loop */
 296
 297         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 298                                               f+i_coord_offset,fshift+i_shift_offset);
 299
 300         ggid                        = gid[iidx];
 301         /* Update potential energies */
 302         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 303
 304         /* Increment number of inner iterations */
 305         inneriter                  += j_index_end - j_index_start;
 306
 307         /* Outer loop uses 7 flops */
 308     }
 309
 310     /* Increment number of outer iterations */
 311     outeriter        += nri;
 312
 313     /* Update outer/inner flops */
 314
 315     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*50);
 316 }
 317 /*
 318  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
 319  * Electrostatics interaction: None
 320  * VdW interaction:            LJEwald
 321  * Geometry:                   Particle-Particle
 322  * Calculate force/pot:        Force
 323  */
 324 void
 325 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
 326                     (t_nblist                    * gmx_restrict       nlist,
 327                      rvec                        * gmx_restrict          xx,
 328                      rvec                        * gmx_restrict          ff,
 329                      t_forcerec                  * gmx_restrict          fr,
 330                      t_mdatoms                   * gmx_restrict     mdatoms,
 331                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 332                      t_nrnb                      * gmx_restrict        nrnb)
 333 {
 334     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 335      * just 0 for non-waters.
 336      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 337      * jnr indices corresponding to data put in the four positions in the SIMD register.
 338      */
 339     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 340     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 341     int              jnrA,jnrB;
 342     int              j_coord_offsetA,j_coord_offsetB;
 343     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 344     real             rcutoff_scalar;
 345     real             *shiftvec,*fshift,*x,*f;
 346     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 347     int              vdwioffset0;
 348     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 349     int              vdwjidx0A,vdwjidx0B;
 350     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 351     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 352     int              nvdwtype;
 353     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 354     int              *vdwtype;
 355     real             *vdwparam;
 356     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 357     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 358     _fjsp_v2r8           c6grid_00;
 359     real                 *vdwgridparam;
 360     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 361     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 362     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 363     _fjsp_v2r8       itab_tmp;
 364     _fjsp_v2r8       dummy_mask,cutoff_mask;
 365     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 366     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 367     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 368
 369     x                = xx[0];
 370     f                = ff[0];
 371
 372     nri              = nlist->nri;
 373     iinr             = nlist->iinr;
 374     jindex           = nlist->jindex;
 375     jjnr             = nlist->jjnr;
 376     shiftidx         = nlist->shift;
 377     gid              = nlist->gid;
 378     shiftvec         = fr->shift_vec[0];
 379     fshift           = fr->fshift[0];
 380     nvdwtype         = fr->ntype;
 381     vdwparam         = fr->nbfp;
 382     vdwtype          = mdatoms->typeA;
 383     vdwgridparam     = fr->ljpme_c6grid;
 384     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 385     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 386     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 387
 388     /* Avoid stupid compiler warnings */
 389     jnrA = jnrB = 0;
 390     j_coord_offsetA = 0;
 391     j_coord_offsetB = 0;
 392
 393     outeriter        = 0;
 394     inneriter        = 0;
 395
 396     /* Start outer loop over neighborlists */
 397     for(iidx=0; iidx<nri; iidx++)
 398     {
 399         /* Load shift vector for this list */
 400         i_shift_offset   = DIM*shiftidx[iidx];
 401
 402         /* Load limits for loop over neighbors */
 403         j_index_start    = jindex[iidx];
 404         j_index_end      = jindex[iidx+1];
 405
 406         /* Get outer coordinate index */
 407         inr              = iinr[iidx];
 408         i_coord_offset   = DIM*inr;
 409
 410         /* Load i particle coords and add shift vector */
 411         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 412
 413         fix0             = _fjsp_setzero_v2r8();
 414         fiy0             = _fjsp_setzero_v2r8();
 415         fiz0             = _fjsp_setzero_v2r8();
 416
 417         /* Load parameters for i particles */
 418         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 419
 420         /* Start inner kernel loop */
 421         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 422         {
 423
 424             /* Get j neighbor index, and coordinate index */
 425             jnrA             = jjnr[jidx];
 426             jnrB             = jjnr[jidx+1];
 427             j_coord_offsetA  = DIM*jnrA;
 428             j_coord_offsetB  = DIM*jnrB;
 429
 430             /* load j atom coordinates */
 431             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 432                                               &jx0,&jy0,&jz0);
 433
 434             /* Calculate displacement vector */
 435             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 436             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 437             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 438
 439             /* Calculate squared distance and things based on it */
 440             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 441
 442             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 443
 444             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 445
 446             /* Load parameters for j particles */
 447             vdwjidx0A        = 2*vdwtype[jnrA+0];
 448             vdwjidx0B        = 2*vdwtype[jnrB+0];
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 455
 456             /* Compute parameters for interactions between i and j atoms */
 457             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 458                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 459
 460             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 461                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 462
 463             /* Analytical LJ-PME */
 464             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 465             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 466             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 467             exponent         = gmx_simd_exp_d(-ewcljrsq);
 468             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 469             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 470             /* f6A = 6 * C6grid * (1 - poly) */
 471             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 472             /* f6B = C6grid * exponent * beta^6 */
 473             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 474             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 475             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 476
 477             fscal            = fvdw;
 478
 479             /* Update vectorial force */
 480             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 481             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 482             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 483
 484             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 485
 486             /* Inner loop uses 48 flops */
 487         }
 488
 489         if(jidx<j_index_end)
 490         {
 491
 492             jnrA             = jjnr[jidx];
 493             j_coord_offsetA  = DIM*jnrA;
 494
 495             /* load j atom coordinates */
 496             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 497                                               &jx0,&jy0,&jz0);
 498
 499             /* Calculate displacement vector */
 500             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 501             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 502             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 503
 504             /* Calculate squared distance and things based on it */
 505             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 506
 507             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 508
 509             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 510
 511             /* Load parameters for j particles */
 512             vdwjidx0A        = 2*vdwtype[jnrA+0];
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 519
 520             /* Compute parameters for interactions between i and j atoms */
 521             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 522
 523             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 524
 525             /* Analytical LJ-PME */
 526             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 527             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 528             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 529             exponent         = gmx_simd_exp_d(-ewcljrsq);
 530             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 531             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 532             /* f6A = 6 * C6grid * (1 - poly) */
 533             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 534             /* f6B = C6grid * exponent * beta^6 */
 535             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 536             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 537             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 538
 539             fscal            = fvdw;
 540
 541             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 542
 543             /* Update vectorial force */
 544             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 545             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 546             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 547
 548             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 549
 550             /* Inner loop uses 48 flops */
 551         }
 552
 553         /* End of innermost loop */
 554
 555         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 556                                               f+i_coord_offset,fshift+i_shift_offset);
 557
 558         /* Increment number of inner iterations */
 559         inneriter                  += j_index_end - j_index_start;
 560
 561         /* Outer loop uses 6 flops */
 562     }
 563
 564     /* Increment number of outer iterations */
 565     outeriter        += nri;
 566
 567     /* Update outer/inner flops */
 568
 569     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*48);
 570 }