ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

8
src/compute_pe.cpp
View File

@ -34,8 +34,8 @@ using namespace LAMMPS_NS;
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 3) error->all("Illegal compute pe command");
if (igroup) error->all("Compute pe must use group all");
if (narg < 3) error->all(FLERR,"Illegal compute pe command");
if (igroup) error->all(FLERR,"Compute pe must use group all");
scalar_flag = 1;
extscalar = 1;
@ -60,7 +60,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
else error->all("Illegal compute pe command");
else error->all(FLERR,"Illegal compute pe command");
iarg++;
}
}
@ -72,7 +72,7 @@ double ComputePE::compute_scalar()
{
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
error->all(FLERR,"Energy was not tallied on needed timestep");
double one = 0.0;
if (pairflag && force->pair)