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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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QM call was not successful, aborting the run. during running a trajectory #56

Open sumanniser opened 1 year ago

sumanniser commented 1 year ago

After I successfully installed SHARC and OpenMolcas, I follow I SHARC manual and successfully did all the steps and created trajectory files (up to page no 33) without any errors, but after I run the trajectory using the command "./run.sh" or "$SHARC/sharc.x input" it shows error QM call was not successful, aborting the run. Error code 256. Then I also tried to run a test trajectory from sharc/ directory it shows the same error.

maisebastian commented 10 months ago

Without additional information, it is difficult to identify the source of the problem. What is written in the QM.log and QM.err files in the QM folder? What is the content of the scratch directory? Error code 256 could mean that some executable was not found, for example the OpenMolcas driver.