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iRASPA / RASPA2

Classical molecular simulation code
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Problem in declaring RASPA_DIR #2

Closed ezpzbz closed 3 years ago

ezpzbz commented 5 years ago

RASPA v2.0.37 I recently came up with a weird situation while trying to run calculations in our HPC center. I was declaring the shared directory as:

export RASPA_DIR=path/to/shared/library

Even though the path was exported and available as environmental variable but RASPA could not use it within the calculation. Instead, RASPA was looking for shared files in the directory of:

RASPA_DIR=$HOME/RASPA/simulations

We tried different cases to solve the issue. 1) This solution does not work:

export RASPA_DIR=path/to/shared
unset RASPA2_DIR

2) This solution interestingly works:

export RASPA2_DIR=path/to/shared

Based on the source code: https://github.com/iRASPA/RASPA2/blob/4467e14c375c2e02f3839ffc63c14edf0bbde0a2/src/main.c#L57-L66 There should not be any issue but I do not know for what is the reason that RASPA is not able to read shared folder if it is declared as RASPA_DIR but it works perfectly when it is declared as RASPA2_DIR.

dubbelda commented 3 years ago

No other problems have been reported, closing the issue.