Open LAPikachu opened 5 months ago
Can you post your thermo
and thermo_modify
commands? Pyiron tries to parse the log.lammps
file but seems to not find the right tags.
Certainly - these are the different instances:
thermo 100
thermo_style custom step pe fnorm fmax vol lx ly lz pxx pyy pzz pxy pxz pyz c_eatoms
...
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms fnorm
...
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms fnorm
Based on your input script having multiple thermo
and thermo_style
commands, I conclude that you also have multiple minimize
/ run
commands, correct? This is currently not supported in pyiron_atomistics
. We recommend to have one minimize
/ run
command per pyiron job and then connect those jobs with the job.restart()
function. This allows us to track the dependence of multiple calculation already on the pyiron database level.
I am running a Pyiron job with customized lammps input files. It creates the dump files as expected but fails when trying to collect. The following error.out is created in the projects directory:
pandas.errors.EmptyDataError: No columns to parse from file
What could be the problem here?