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Viewing changes to src/OPT/pair_morse_opt.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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src/OPT/pair_morse_opt.cpp
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  double factor_lj;
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  double evdwl = 0.0;
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  double** __restrict__ x = atom->x;
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  double** __restrict__ f = atom->f;
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  int* __restrict__ type = atom->type;
 
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  double** _noalias x = atom->x;
 
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  double** _noalias f = atom->f;
 
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  int* _noalias type = atom->type;
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  int nlocal = atom->nlocal;
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  double* __restrict__ special_lj = force->special_lj;
 
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  double* _noalias special_lj = force->special_lj;
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  inum = list->inum;
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  int* __restrict__ ilist = list->ilist;
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  int** __restrict__ firstneigh = list->firstneigh;
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  int* __restrict__ numneigh = list->numneigh;
 
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  int* _noalias ilist = list->ilist;
 
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  int** _noalias firstneigh = list->firstneigh;
 
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  int* _noalias numneigh = list->numneigh;
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  vec3_t* __restrict__ xx = (vec3_t*)x[0];
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  vec3_t* __restrict__ ff = (vec3_t*)f[0];
 
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  vec3_t* _noalias xx = (vec3_t*)x[0];
 
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  vec3_t* _noalias ff = (vec3_t*)f[0];
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  int ntypes = atom->ntypes;
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  int ntypes2 = ntypes*ntypes;
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  fast_alpha_t* __restrict__ fast_alpha =
 
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  fast_alpha_t* _noalias fast_alpha =
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    (fast_alpha_t*) malloc(ntypes2*sizeof(fast_alpha_t));
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  for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
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    fast_alpha_t& a = fast_alpha[i*ntypes+j];
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    a.d0 = d0[i+1][j+1];
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    a.offset = offset[i+1][j+1];
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  }
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  fast_alpha_t* __restrict__ tabsix = fast_alpha;
 
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  fast_alpha_t* _noalias tabsix = fast_alpha;
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  // loop over neighbors of my atoms
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    double ytmp = xx[i].y;
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    double ztmp = xx[i].z;
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    itype = type[i] - 1;
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    int* __restrict__ jlist = firstneigh[i];
 
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    int* _noalias jlist = firstneigh[i];
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    jnum = numneigh[i];
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    double tmpfx = 0.0;
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    double tmpfy = 0.0;
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    double tmpfz = 0.0;
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    fast_alpha_t* __restrict__ tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
 
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    fast_alpha_t* _noalias tabsixi = (fast_alpha_t*)&tabsix[itype*ntypes];
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    for (jj = 0; jj < jnum; jj++) {
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      j = jlist[jj];