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.
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:
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.