Hello Ross and Steve, the issue is fixed. When modifying some parts of the interface to introduce further parallelism for the colvars calculation, I inadvertently disabled the function call that updates the position of the dummy atom (hence, it was set to zero).
You can download an updated version of the colvars module and update the LAMMPS tree from here:
https://github.com/colvars/colvars
Apologies for the error: the fix will be in the next coming update of LAMMPS.
Giacomo
Hello Ross and Steve, the issue is fixed. When modifying some parts of
the interface to introduce further parallelism for the colvars calculation,
I inadvertently disabled the function call that updates the position of the
dummy atom (hence, it was set to zero).You can download an updated version of the colvars module and update the
LAMMPS tree from here:
https://github.com/colvars/colvarsApologies for the error: the fix will be in the next coming update of
LAMMPS.
FYI, it is already included in the 15 April 2016 patch.
axel.
Excellent, I didn’t know that the update had been incorporated already!
Excellent, I didn't know that the update had been incorporated already!
yup. had sent out an update to steve with the accumulated changes from the
last month or so, and then piggybacked this on them.
axel.
Thank you all for making this correction so quickly!
I will compile the newest version of colvars/LAMMPS, give it a try, and let you know if I have any issue.