Variable in Colvars module

I am trying to run WHAM with the COLVARS module, and would like to run a parallel simulation with batches of the harmonic potentials simulated on different processors to save time. To do this, I would like to pass a world-dependent variable to the colvars input file, or reference the variable from the input file. Is this possible? Thank you.
-Teddy Baker

Hi Teddy, it is currently not possible to reference the variable by name in the input file, but there are some possibilities to load input configuration incrementally. Are you using a LAMMPS variable or a Python variable?

I am using a LAMMPS variable, but if a python variable is better I could use that. Because I was in a rush, I actually just manually made different .colvars files with different values for start and end points, but this certainly seems like overkill. If there is an option to make it easier I would use it in the future.

Yes, this is a good example of use case where you may want to do that, I’ll try to get it in LAMMPS before the next stable release.


Great, thanks so much!