[CP2K-user] [CP2K:18821] Re: cp2k-2023.1-Linux-gnu-x86_64.ssmp aborts with data directory error

[Marcella Iannuzzi]

Dear AkS

The file name with path can be provided in input 

   - BASIS_SET_FILE_NAME 
   <https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#list_BASIS_SET_FILE_NAME>

Regards
Marcella

On Tuesday, May 16, 2023 at 10:38:56 PM UTC+2 AkS wrote:

> 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 
>

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