ICODE-ADC/lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3508 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-12-04 21:03:54 +00:00
parent 39edb1a6c2
commit 97cfbf8fb4
57 changed files with 272 additions and 232 deletions
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src/compute_pe_atom.cpp
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@ -35,7 +35,7 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
if (narg < 3) error->all("Illegal compute pe/atom command");
peratom_flag = 1;
size_peratom = 0;
size_peratom_cols = 0;
peatomflag = 1;
timeflag = 1;
comm_reverse = 1;
@ -87,7 +87,7 @@ void ComputePEAtom::compute_peratom()
nmax = atom->nmax;
energy = (double *)
memory->smalloc(nmax*sizeof(double),"pe/atom:energy");
scalar_atom = energy;
vector_atom = energy;
}
// npair includes ghosts if either newton flag is set