how to run MD in 20000 steps continuously

Conrad cjohns... at qub.ac.uk
Sun Aug 14 13:03:09 CEST 2016


Dear Andre,

Just a thought - Is there a scheduler on your machine?
CP2K is not exiting cleanly, so I wonder if the processes are being killed 
by a scheduler? Perhaps you're hitting the wall-time?

Also, to run continuously for 20,000 steps, at the rate you're going, it'll 
take about 25 days of computer time. If you're sharing your machine, 
you're likely going to have a to do a few restarts anyway.

Best wishes,
Conrad 
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