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WebMO saves GBs of killed NWChem 6.1.... Log Out | Topics | Search
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WebMO Support Forum » Bug Reports » WebMO Version 12.X » WebMO saves GBs of killed NWChem 6.1.1 jobs « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Thursday, February 14, 2013 - 1:26 pm:   

Is this a bug? When NWChem 6.1.1 runs a multi-processor job it creates one 250+ MB input.anoits.N file for each processor (core). If the job is killed by WebMO, say because it exceeds a time limit, all these files are moved by WebMO from the compute node's /scratch directory to the user's directory on the webmo server.
JR Schmidt
Username: Schmidt

Post Number: 334
Registered: 11-2006
Posted on Thursday, February 14, 2013 - 5:55 pm:   

I am pretty sure the issue is that (by default) NWChem stores scratch files in the current directory. Thus they were probably never in /scratch on the compute node anyway, but rather in the directory WebMO was using on the compute node.

Try adding the "scratch_dir" directive right in the input file, before WebMO submits it. That fixes things in my testing. I will add this feature to the next release of WebMO. In the mean time, you can simple add this to the NWChem job templates to make this the default.
John Keller
Unregistered guest
Posted on Thursday, February 14, 2013 - 8:47 pm:   

Thanks, JR. That works! Sorry I did not pick up on that suggestion from the previous post on this issue.

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