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I have been running a few growing string test calculations with gsm to determine a reaction energy barrier using QM cluster calculations with ORCA. When gsm added the eighth node, the job would die because, for whatever reason, the input would be duplicated. I managed a workaround by adding the line
awk -i inplace '!seen[$0]++' $ofile
to ograd before running ORCA.
I will gladly upload my files if you wish so that you can reproduce the error. I am using the cloned git repo - cloned today - compiled with gcc 12.3.0 and intel mkl.
Best regards,
Marcos
The text was updated successfully, but these errors were encountered:
Dear developers,
I have been running a few growing string test calculations with
gsmto determine a reaction energy barrier using QM cluster calculations with ORCA. When gsm added the eighth node, the job would die because, for whatever reason, the input would be duplicated. I managed a workaround by adding the lineawk -i inplace '!seen[$0]++' $ofileto
ogradbefore running ORCA.I will gladly upload my files if you wish so that you can reproduce the error. I am using the cloned git repo - cloned today - compiled with gcc 12.3.0 and intel mkl.
Best regards,
Marcos
The text was updated successfully, but these errors were encountered: