Dear LAMMPS Users,
I encountered a strange issue while using the colvars library and simulation restart, in which I would appreciate your opinion.
I first ran a simulation for 5000steps with no restart frequency, but just a write_restart command after the end. Also, in the colvars input file I used colvarsTrajFrequency as 5000 and I did not use the colvarsRestartFrequency. As expected, the system completed the 5000 steps and saved the system in a binary file. The same happened with colvars which saved the out.colvars.state file.
Then, I tried to restart from the point I left, using the fix colvars as:
fix metadynamics all colvars meta.colvarsinp input out.colvars.state tstat thermostat
Instead of having the same behaviour as before, colvars started saving its state every 2 timesteps in rest.colvars.state. However, I had not defined a colvarsRestartFrequency so apparently, colvars took this from the main input file. Since no restart command is used in the main file apart from the write_restart, I wonder why and how colvars chose to save a restart every 2 steps. Do you have any ideas, suggestions or corrections to my methodology?
I found a solution to my problem by manually assigning colvarsRestartFrequency to 5000 but I would like to avoid having double state files (rest/out).