Problems using data directory for a precompiled version of cp2k

Kendric Roberts robertsk... at gmail.com
Thu Jul 12 22:47:25 UTC 2018


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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