| 10:21:16 AM PST - Mon, Nov 4th 2013 |
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hi there everyone
im getting started with nwchem, checked the documentation, looked up what i needed to do and how, set my input script, quite straightforward compared to some other codes. so i'm done testing on my local compute node, and would like to run the actual calculations on a remote cluster i've got access to...
the problem here is that NWCHEM is already compiled on that server, and i'm not allowed to compile a new version on my own into my home dir, so i have to make it work as is
the host provides me with a hideous running script, and no more than that
had to restart the testing, and picked up a simple N2 scf energy calculation
everything goes fine for about 1.3 seconds, then the code tries to compute the initial guess and this error pops up
"guess_dens: ma_push failed 2813500"
i've spent some time trying to figure out what's with it, even tried to google it with really really poor results
any idea or suggestion? anything would be appreciated
freddy
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