Author Topic: Inquiry regarding reconvening a run  (Read 331 times)


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Inquiry regarding reconvening a run
« on: January 26, 2023, 09:30:50 PM »
Hello everyone,
I hope you are all doing well,

I am currently working on a project related to gas separation by adsorption on MOFs using GCMC on RASPA on an HPC. I made a run of 120,000 cycles thinking that they will be enough to equilibrate, yet I found that couple of 10,000 cycles are additionally needed. After my first run was completed, I wanted to continue running the job for the additional cycles instead of repeating the entire run from the beginning. I tried the option of ContinueAfterCrash, and RestartFile but neither worked and showed the same previous output file. Are there any other possible ways to reconvene the run from where it stopped without the need to repeat it?

Your guidance is appreciated and many thanks in advance.


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Re: Inquiry regarding reconvening a run
« Reply #1 on: June 24, 2023, 08:46:18 AM »
Hi, actually I met with the same problem. I still dont know how to solve this yet. I tried this to make it continue, but I DONT know if it is correct:

1.Copy the whole simulation files, including input,output...
2.Rename  "Restart" folder to "RestartInitial"
3.Add "RestartFile  yes" to the simulation.input file and run

This will start new simulation cycles after the last results.

In the Raspa manual, it says "ContinueAfterCrash yes" will work, however, I tried it many times and it won't. My senior said he used to run it successfully, but now he can't either. Maybe this is becuase we uploaded Raspa to the latest version?

I also tried to interrupt some still running simulations, change the input file, increase the number of cycles, add "ContinueAfterCrash yes", and continue. After this, I checked the output file, it still continue after the original inputfile, not the one I changed. For example, the origin inputfile:"NumberOfCycles   100000", changed to "NumberOfCycles   200000", it still finished at 100000 sycles.

I am still finding a way that can continue the simulation in the same outputfile directory.