A strange problem when running CP2K

Crashlinger cypl... at gmail.com
Thu Mar 17 08:09:01 UTC 2011

Hi, yoman!

Maybe it is not really your case, but I know that on my cluster I
can't run GEO_OPT with the 32 or with higher number of nodes. I can
see ,like you, that server shows the cp2k is running, but the output
file is empty. The geo_opt works for me only with 16 and less nodes.
Though cp2k never stopped after 500 steps without explanation. I have
problems only in the beginning.
 And sometimes my MD also didn't work when I try to use 64 or higher
nodes. I think it is the problem of nodes. There are several queues on
my cluster, may be you should try the others if there are on your
cluster. and somebody said that it is better to use number of nodes
multiplied by 8 : 8, 16, 24, 32, 40, 64.

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