would be nice if pyiron can parse a failed lammps job

[jyang2009]

Dear all,

I recently realized that while pyiron can parse a failed vasp job to get the atomic positions, energies, etc, it cannot do so for a failed lammps job. This feature would be very useful for me to analyze my failed lammps calculations. I wonder if this could be implemented.

Best,
Jing

[samwaseda]

job.collect_output() or job.collect() doesn't work?

[jyang2009]

No. Here is the error message:

[samwaseda]

Did you check the log file? It's possible that there's no data at all in the file, i.e. it may have exploded in the first step.

[jyang2009]

Hi Sam,

this specific job is a failed md run, which ran for hundreds of steps. So I’m pretty sure there are some data to parse in the dump file.

Best,
Jing

[jyang2009]

Did you check the log file? It's possible that there's no data at all in the file, i.e. it may have exploded in the first step.

Hi Sam,

I'm wondering if you have taken a look into the problem. If you need an example, here is a failed lammps job I had (the compressed raw data file and the .h5 file).
https://datashare.mpcdf.mpg.de/s/LZQxsgkhHdO1mme

Best,
Jing