Errors with VASP

[Saurabh Bajaj]

Hi all,

I'm posting this here as I was not sure if there is a custodian-related group. I was running some high-throughput defect calculations on Mendel, and whereas some jobs completed without any errors, others stopped after a few ionic steps with the following error in FW_job.error,

mpirun: killing job...

ERROR:custodian.custodian:{u'handler': VaspErrorHandler, u'errors': [u'eddrmm'], u'actions': [{u'action': {u'_set': {u'ALGO': u'Normal'}}, u'dict': u'INCAR'}, {u'action': {u'_file_delete': {u'mode': u'actual'}}, u'file': u'CHGCAR'}, {u'action': {u'_file_delete': {u'mode': u'actual'}}, u'file': u'WAVECAR'}]}

ERROR:custodian.custodian:MaxErrors

Traceback (most recent call last):

  File "/global/u1/s/sbajaj/sb_vasp/codes/fireworks/fireworks/core/rocket.py", line 202, in run

    m_action = t.run_task(my_spec)

  File "/global/u1/s/sbajaj/sb_vasp/codes/MPWorks/mpworks/examples/firetasks_ex.py", line 59, in run_task

    c.run()

  File "/global/u1/s/sbajaj/sb_vasp/codes/custodian/custodian/custodian.py", line 221, in run

    .format(self.total_errors, ex))

RuntimeError: 1 errors reached: MaxErrors. Exited...

INFO:rocket.launcher:Rocket finished

Also, in the output file vasp.out, I noticed the following warning,

WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 11

I am using ALGO = Normal, and tried using both vasp/5.2 and vasp/5.3.3_vtst.matgen with the same issue. Any suggestions as to what might be causing this?

Thanks

Saurabh

[Anubhav Jain]

Can you post on matproj-develop?

https://groups.google.com/forum/#!forum/matproj-develop

 This group is for FireWorks *only* and unrelated to Materials Project

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