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added support for USER-AWPMD package

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This commit is contained in:
Steve Plimpton
2019-12-18 12:04:37 -07:00
parent b6374bacfb
commit ccc8f29d60
11 changed files with 86 additions and 46 deletions
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7
src/atom_vec.cpp
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@ -1368,7 +1368,7 @@ int AtomVec::size_restart()
int i,nn,cols,collength,ncols;
void *plength;
// NOTE: need to worry about overflow of returned int ??
// NOTE: need to worry about overflow of returned int N
int nlocal = atom->nlocal;
@ -1738,9 +1738,9 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, char **values)
// error checks applicable to all styles
if (atom->tag[nlocal] <= 0)
if (tag[nlocal] <= 0)
error->one(FLERR,"Invalid atom ID in Atoms section of data file");
if (atom->type[nlocal] <= 0 || atom->type[nlocal] > atom->ntypes)
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
// if needed, modify unpacked values or initialize other peratom values
@ -2388,7 +2388,6 @@ void AtomVec::setup_fields()
}
// set style-specific sizes
// NOTE: check for others vars in atom_vec.cpp/h ??
comm_x_only = 1;
if (ncomm) comm_x_only = 0;