problem with cp2k parallel version

stph... at gmail.com stph... at gmail.com
Tue May 22 11:58:52 UTC 2018


Dear All
I have a problem with cp2k_popt. when I submit a job on our cluster, it 
will stop writing output after 35 MD steps ( while I asked for 2000)  while 
the cluster server shows that the job is still running. Moreover, there is 
no error message. The same job runs till the end with the serial version 
cp2k_ssmp. I tried to play with the CPUs number  but was not succesful. 
Attached are the input files,  submission scripts and the file I used in 
the arch directory to compile cp2k.
Could someone help?
Regards 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180522/5c353d8e/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MD_KENMOE.zip
Type: application/zip
Size: 1035360 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180522/5c353d8e/attachment.zip>


More information about the CP2K-user mailing list