[ESPResSo-users] Saving and loading checkpoints

[Evyatar Arad]

Hello everyone,

After the implementation of the new integrator, I’m now in the testing phase and could use some assistance in saving and loading of checkpoints.

I’ve noticed there are two phases for a system warmup:

1)     The first warmup, with a default 20 times of 100 steps and warm_time_step, a smaller dt.

2) The second warmup where force cap starts at 1000 and while using the main_time_step as dt.

I would like to be able to reload a configuration from the end of either of the two phases, and continue the warmup\simulation with varying time step parameters for inspection (the warmup time step is the same for all sims).

If I try using the  file ./simplebilayer//simplebilayer.0000.gz  as a checkpoint to load by changing it’s name to checkpoint.latest.gz and re-running with simplebilayer.top still in folder, Espresso produces the following output without running the sim:

:: >  loaded version 1.0.0 of analysis

:: >  loaded version 1.3.3 of cmdline

:: >  loaded version 1.0.0 of system_generation

:: >  using paramsfile: simplebilayer.tcl

:: >  loading parameter file .. done

::mbtools::utils >  reading Checkpoint ./simplebilayer//checkpoint.latest.gz

::mbtools::utils >  initializing vmd to : offline

::mbtools::analysis >  setting up analysis

:: >  

finished

Thanks in advance for your help,

Evyatar