cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error

[AkS]

Hello,

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,

AkS 

[Marcella Iannuzzi]

Dear AkS

The file name with path can be provided in input 

• BASIS_SET_FILE_NAME

Regards

Marcella