CP2K and Basis sets

DBU... at gmail.com DBU... at gmail.com
Wed Feb 7 12:22:41 UTC 2018


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/a264ae15/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O.inp
Type: chemical/x-gamess-input
Size: 1611 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180207/a264ae15/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CP2K_Test_1.job
Type: application/octet-stream
Size: 2765 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180207/a264ae15/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-505354.out
Type: application/octet-stream
Size: 5590 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180207/a264ae15/attachment-0001.obj>


More information about the CP2K-user mailing list