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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-04-15 16:25:31 +00:00
parent 552da3c342
commit e18f5a903b
3 changed files with 4 additions and 4 deletions
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2
src/MANYBODY/pair_tersoff_zbl.h
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@ -29,7 +29,7 @@ class PairTersoffZBL : public PairTersoff {
PairTersoffZBL(class LAMMPS *); PairTersoffZBL(class LAMMPS *);
~PairTersoffZBL() {} ~PairTersoffZBL() {}
private: protected:
double global_a_0; // Bohr radius for Coulomb repulsion double global_a_0; // Bohr radius for Coulomb repulsion
double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion
double global_e; // proton charge (negative of electron charge) double global_e; // proton charge (negative of electron charge)

2
src/MC/fix_gcmc.cpp
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@ -368,7 +368,7 @@ FixGCMC::~FixGCMC()
delete [] grouptypestrings[igroup]; delete [] grouptypestrings[igroup];
memory->sfree(grouptypestrings); memory->sfree(grouptypestrings);
} }
if (full_flag) { if (full_flag && group) {
int igroupall = group->find("all"); int igroupall = group->find("all");
neighbor->exclusion_group_group_delete(exclusion_group,igroupall); neighbor->exclusion_group_group_delete(exclusion_group,igroupall);
} }

4
src/compute_chunk_atom.cpp
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@ -441,7 +441,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
nmax = 0; nmax = 0;
chunk = NULL; chunk = NULL;
nmaxint = 0; nmaxint = -1;
ichunk = NULL; ichunk = NULL;
exclude = NULL; exclude = NULL;
@ -1989,7 +1989,7 @@ void ComputeChunkAtom::set_arrays(int i)
double ComputeChunkAtom::memory_usage() double ComputeChunkAtom::memory_usage()
{ {
double bytes = 2*nmaxint * sizeof(int); // ichunk,exclude double bytes = 2*MAX(nmaxint,0) * sizeof(int); // ichunk,exclude
bytes += nmax * sizeof(double); // chunk bytes += nmax * sizeof(double); // chunk
bytes += ncoord*nchunk * sizeof(double); // coord bytes += ncoord*nchunk * sizeof(double); // coord
if (compress) bytes += nchunk * sizeof(int); // chunkID if (compress) bytes += nchunk * sizeof(int); // chunkID