I would like to understand a bit more about the output files from a parallel tempering run. I have attached an input file here (in.system). This is a toy file that I am using to figure out how the tempering is implemented etc…
- The output file “log.lammps” contains:
Step, T1, T2, …
Does this describe the replica-index at this instant in time present at the first
temperature, at the second temperature and so on?
I get the thermodynamic information in files: “log.lammps.0, log.lammps.1, …”
If I would like to look at the instantaneous potential energy of the system that is at 300K,
which file should I look at? Or, should this value be picked up from different files,
depending on which replica ID is currently at 300K?
My dump files are named: dump.300.system, dump.302.system, …
Is the file named dump.300.system, the one that has the configurations for 300K? It
appears obvious, but I thought I would get this confirmed.
Thanks for your help,
in.system (782 Bytes)