Problems using data directory for a precompiled version of cp2k

Matthias Krack matthia... at
Fri Jul 13 07:29:38 UTC 2018

Hi Kendric

you can overwrite the default cp2k/data folder path defined at compilation 
time by

   - setting the environment variable CP2K_DATA_DIR to your local data 
   folder path
   - defining the full path for each data file in your CP2K input file
   - copying the data files like BASIS_SETS to the current working directory

On Friday, 13 July 2018 00:47:25 UTC+2, Kendric Roberts wrote:
> I am using a precompiled shell to run the program, so the only thing I can 
> change is in the input file, however when I try to run the program it 
> always stops with the error at my basis set. Saying that it does not 
> recognize the file I want to use does not exist. I think the issue is that 
> the precompiled version automatically sends it searching down the assigned 
> data path directory: /gpfs/data/krack/rt/released/cp2k/data even if I put 
> the files full address in the basis file name. Unfortunately even after 
> creating a file on my computer titled as such, the computer will still not 
> recognize that the file exists. I am wondering if there is someway to view 
> the libraries that cp2k is accessing even if I only have the executable, 
> and if not, if there is someway through the input that you can overwrite 
> cp2k's default data directory that it tries to link to.
> I am running an ununtu-18.04. with an intelx86 64 architechture. And I 
> downloaded the cp2k-6.1-Linux-x86_64.sopt
> -Thank you for any help
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