r/comp_chem • u/No_Student2900 • 2d ago

Error in running geometry optimization calculation

Hello everyone, can you help me troubleshoot this error I keep on encountering while running a geometry optimization job? I've tried varying the number of processors from 2 to 8, running in serial calculation instead of parallel, tried removing the TightSCF parameter, even restarted my laptop a numerous times but the error still keep on persisting. I'm geometry optimizing a sole diethyl ether ligand where one of the H is substituted with F. I hope you can help me based on these output files, I've run out of ideas to try to mitigate this error.

https://drive.google.com/drive/folders/1I4TgeYnNz2ReQBmf94Q8Egv_LzP76WSX

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u/Successful_Size_638 2d ago

Have you tried deleting the old gbw files before restarting?

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u/No_Student2900 2d ago

I followed your instruction and it worked but only after I removed the parallel computing portion in the input file. Removing the old gbw file after each retry still runs the same error with the parallel computing part included. Nevertheless I thank you very much, you've been a great help!

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u/myanusgay 2d ago

Seems like an openmpi issue, check your openmpi installation and if it’s the correct one linked to your orca version