Job run for Lammps Jobs broken on 2024-08-19

[LAPikachu]

Since I switched to the newer pyiron version in the kernel selector on Jupyter-hub, the job management for Lammps seems to have a bug
I usually configure jobs as stated below:

job = pr.create.job.Lammps(job_name=f'test_relax_quickmin_elcrack_epsilon_{epsilon_str}', delete_existing_job=True)    
job.structure = ase_to_pyiron(crack_structure_ase)    
job.potential = custom_potential    
job.structure.set_array('selective_dynamics', crack_structure_ase.arrays['selective_dynamics'] )    
job.calc_minimize(
    ionic_force_tolerance =1e-5,
    max_iter=200,
    n_print=10, # number of printed steps dump.out, set to large val for big sys
    style='quickmin',
)    
job.input.control["dump_modify___1"] = 'sort id format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g"'    
job.input.control['thermo_style'] = 'custom step temp fnorm fmax pe etotal pxx pxy pxz pyy pyz pzz vol'    
# some adjustments to the input scripts
job.server.queue = 'cmti'    
job.server.cores = 200    
job.server.run_time = 3600 * 4    
job.run()    

The error message in the woking directory reads: "ERROR on proc 0: Cannot open input script control.inp: No such file or directory (../lammps.cpp:510)"
Where indeed no control.inp file has been created.

On 2024-07-01, the issue did not exist.

[jan-janssen]

@HaithamGaafer had a similar issue. Which version of pyiron_base are you using? Can you post the output of the following command?

conda list pyiron

[LAPikachu]

Certainly:
packages in environment at /cmmc/ptmp/pyironhb/mambaforge/envs/pyiron_mpie_cmti_2024-08-19:

Name Version Build Channel
pyiron 0.5.2 pyhd8ed1ab_1 conda-forge
pyiron-data 0.0.30 hd8ed1ab_0 conda-forge
pyiron_atomistics 0.6.9 pyhd8ed1ab_0 conda-forge
pyiron_base 0.9.10 pyhecae5ae_0 conda-forge
pyiron_contrib 0.1.17 pyhd8ed1ab_0 conda-forge
pyiron_gpl 0.0.5 pyhd8ed1ab_0 conda-forge
pyiron_gui 0.0.12 pyhd8ed1ab_1 conda-forge
pyiron_potentialfit 0.3.4 pyhd8ed1ab_0 conda-forge
pyiron_snippets 0.1.3 pyhd8ed1ab_1 conda-forge
pyiron_workflow 0.9.4 pyhd8ed1ab_1 conda-forge

[jan-janssen]

I guess this is again the issue of an outdated pyiron_base version based on the restrictions in pyiron_workflow. The bug was fixed in https://github.com/pyiron/pyiron_base/pull/1574 which is included in pyiron_base=0.9.11. @niklassiemer Can you update the pyiron_base version and pyiron_workflow version on the cluster?

[jan-janssen]

The only workaround I can provide right now is to create your own environment with pyiron_atomistics=0.6.10 and pyiron_base=0.9.11.

[LAPikachu]

Okay - thank you. :)