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Viewing changes to src/REAX/pair_reax.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
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src/REAX/pair_reax.cpp
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    error->all(FLERR,"Pair style reax requires atom IDs");
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  if (force->newton_pair == 0)
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    error->all(FLERR,"Pair style reax requires newton pair on");
 
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  if (!atom->q_flag)
 
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    error->all(FLERR,"Pair style reax requires atom attribute q");
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  if (strcmp(update->unit_style,"real") != 0 && comm->me == 0)
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    error->warning(FLERR,"Not using real units with pair reax");
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  int irequest = neighbor->request(this);
 
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  int irequest = neighbor->request(this,instance_me);
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  neighbor->requests[irequest]->newton = 2;
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  FORTRAN(readc, READC)();
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/* ---------------------------------------------------------------------- */
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int PairREAX::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
 
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int PairREAX::pack_forward_comm(int n, int *list, double *buf, 
 
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                                int pbc_flag, int *pbc)
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{
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  int i,j,m;
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    }
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  }
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  return 1;
 
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  return m;
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}
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/* ---------------------------------------------------------------------- */
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void PairREAX::unpack_comm(int n, int first, double *buf)
 
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void PairREAX::unpack_forward_comm(int n, int first, double *buf)
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{
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  int i,m,last;
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  for (i = first; i < last; i++)
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    buf[m++] = wcg[i];
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  return 1;
 
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  return m;
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}
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/* ---------------------------------------------------------------------- */