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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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6
src/compute_pe_atom.cpp
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@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all("Illegal compute pe/atom command");
if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command");
peratom_flag = 1;
size_peratom_cols = 0;
@ -53,7 +53,7 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
else error->all("Illegal compute pe/atom command");
else error->all(FLERR,"Illegal compute pe/atom command");
iarg++;
}
}
@ -77,7 +77,7 @@ void ComputePEAtom::compute_peratom()
invoked_peratom = update->ntimestep;
if (update->eflag_atom != invoked_peratom)
error->all("Per-atom energy was not tallied on needed timestep");
error->all(FLERR,"Per-atom energy was not tallied on needed timestep");
// grow local energy array if necessary
// needs to be atom->nmax in length