CP2K and Basis sets

dbu... at gmail.com dbu... at gmail.com
Thu Feb 8 08:40:56 CET 2018


Hello Yingchun,
thanks a lot for reply. That is what I did. I verified the procedure 
actually. Copied the entire Basis set stuff to the working directory and 
performed a run. Same result as reported. Thats why I am a little bit 
worried.
BR
Dirk

Am Mittwoch, 7. Februar 2018 13:22:41 UTC+1 schrieb dbu... at gmail.com:

> Dear all,
> most likely a nasty question answered several times but I did not get any 
> useful hint when searching with Google. I am using CP2K für round about two 
> years running a precompiled binary in Windows Environments. 
> Since yesterday I succeded to compile/install CP2K-5.1 as Linux Version on 
> the High Performance Cluster of the University of Hamburg datacenter,
> Unfortunately I got trouble when running a test with the recognition of 
> Basis set data files. I have had this problem in Windows Environment as 
> well. But there I was able to solve this by copying the Basis set files 
> into the working directory containing the Input file.
> Doing this in the Linux Environment did not have any effect. Even running 
> CP2K from the command line instead of starting a batch job using SLURM as 
> queuing system did not work, 
> Worth to mention that I also included the full path definition in the 
> input file with negative result. The directory mentioned in the error 
> message contains the Basis set files definitely.
> Append the Input and the Output file as well. 
> Would be fine to get some further hints soon.
> Kind regards
> Dirk
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180207/a08ab7bf/attachment.html>


More information about the CP2K-user mailing list