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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Sharc + Orca error #58

Open diamondpinkstart opened 1 year ago

diamondpinkstart commented 1 year ago

Hello,

I am using Sharc 3.0.1 with Orca. When I try to calculate the initial conditions I get the error:

FileNotFoundError: [Errno 2] No such file or directory: '/beegfs/xxx/Sharc/init/ICOND_00000/master_1/ORCA.molden.input'

It does not seem to create the file ORCA.molden.input in my scratch.

I have provided initconds (via wigner.py) and ORCA.template

Thank you very much.

maisebastian commented 1 year ago

This sounds like the ORCA calculation might not have succeeded. Unfortunately, our interface cannot always determine if the ORCA calculation converged/terminated properly, so it continues sometimes and then later encounters a problem. Hence, the error message might not be perfectly accurate.

Please inspect the ORCA output file in /beegfs/xxx/Sharc/init/ICOND_00000/master_1/ and check whether it was successful.