If docking was run with dask support, it cannot be continued after the script restart. This happens due to incorrect storage of temporary files, which should be accessible across nodes. However, files are stored on the main node in /tmp dir. This should be changed to a custom directory provided by a user as it was previously. Uncomment arg --tempdir and check working of run_dock
If docking was run with dask support, it cannot be continued after the script restart. This happens due to incorrect storage of temporary files, which should be accessible across nodes. However, files are stored on the main node in
/tmpdir. This should be changed to a custom directory provided by a user as it was previously. Uncomment arg--tempdirand check working ofrun_dock