QuantumATK Forum

NanoLab => General Questions => Topic started by: Ranjana Dangi on September 14, 2021, 00:26

Title: geometry optimization of bulk configuration error
Post by: Ranjana Dangi on September 14, 2021, 00:26
Dear all,
I have been trying to optimize the bulk configuration. every time I submit the job. it runs for some time and return back with this error;

/opt/local/atk/2016.0/lib/python27.zip/NL/CommonConcepts/Configurations/Utilities.py:212: RuntimeWarning: invalid value encountered in less
/var/lib/torque/mom_priv/jobs/88764.gibbs.gibbs.alliance.unm.edu.SC: line 39:  4351 Segmentation fault      (core dumped) /opt/local/atk/2016.0/bin/atkpython 2mephthp_opt5.py

what can I do to overcome this error?
Thank you so much
Ranjana
Title: Re: geometry optimization of bulk configuration error
Post by: Anders Blom on September 15, 2021, 20:33
Never seen this, if you can attach the script we can try it in the new version, but 2016 is an ancient version that is no longer supported