How to only "collect" a LAMMPS finished calculation

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How to only "collect" a LAMMPS finished calculation #62

Open aageo25 opened 2 months ago

aageo25 commented 2 months ago

I've performed a LAMMPS calc.minimize job but ran out of memory in the submitted job during the collect pyiron status.

Is there a way to iterate over the job table to collect the output from a calculation?
Can I redefine n_prints (I suppose I am running out of memory when converting the data from dump.out)?

jan-janssen commented 2 months ago

You can try collecting locally again using:

job.status.collect = True 
job.run()

But we currently do not have the option to change the n_prints after the simulation. If the file does not fit in memory, I guess you have to break the parser apart and execute it step by step.

aageo25 commented 2 months ago

Thanks for sharing job.status.collect = True.

1 out of my 5 calculations has the status finished after I increased n_print to 100000, which makes pyiron only store the input and the final configuration. As my job is a geometry minimization (calc_minimize), I am mostly interested in the last step.

The other jobs are running.