[CP2K:9970] CP2K and Basis sets

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Feb 8 09:22:54 CET 2018


Hi

this seems to be a problem with your job setup. CP2K does what
you asked to do, namely, to look for the BASIS_SET file in a
defined directory.
I would suggest that you try to access the same file outside
of CP2K within your job script in order to see if this directory
is mounted and accessible form your job environment.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: DBU... at gmail.com
Sent by: cp... at googlegroups.com
Date: 02/07/2018 01:22PM
Subject: [CP2K:9970] CP2K and Basis sets

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  
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