[CP2K-user] [CP2K:18820] cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error

AkS aham.arunsharma at gmail.com
Tue May 16 20:38:56 UTC 2023

I am new to cp2k community and wanted to start with trying out the 
precompiled version located at https://github.com/cp2k/cp2k/releases. I 
downloaded the binary cp2k-2023.1-Linux-gnu-x86_64.ssmp and it seems to 
work fine to perform MD simulation with the water.inp file attached here. 
However, the program fails when I use the benchmarking file H2O-32.inp 
attached to this message. The program aborts and the error message is:

The specified OLD file <GTH_BASIS_SETS> cannot be opened. It does * 
*  \___/                     not exist. Data directory path: 
*    |                  /home/krack/github/cp2k/cp2k-2023.1/data 

I wonder if there is a way to supply the data folder from the command line 
to the binary. It appears to me that the binary is looking at a location on 
the computer it was compiled. 

Thank you,

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/be46592c-d3c0-4cb0-acee-dbb86cd0d80en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230516/bd56b1f5/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.inp
Type: chemical/x-gamess-input
Size: 10269 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230516/bd56b1f5/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-32.inp
Type: chemical/x-gamess-input
Size: 5856 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230516/bd56b1f5/attachment-0003.inp>

More information about the CP2K-user mailing list