From owner-chemistry@ccl.net Mon Sep 18 06:02:00 2017
From: "Maria Dimitrova maria.dimitrova-x-helsinki.fi" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Disk space error in DoCrtU when optimizing geometry in Gaussian
Message-Id: <-53005-170918053215-8288-ImJI+MLUsLk8Ad/+oL+cbA*server.ccl.net>
X-Original-From: "Maria  Dimitrova" <maria.dimitrova**helsinki.fi>
Date: Mon, 18 Sep 2017 05:32:12 -0400


Sent to CCL by: "Maria  Dimitrova" [maria.dimitrova*o*helsinki.fi]
Hello,

I have a fairly big molecule, the structure of which I would like to optimise in Gaussian 16.03. The calculation crashes with the error message "Not enough space in DoCrtU". It does not mention memory, so I guess this refers to disk space instead of RAM memory. How can I specify another scratch directory? Do I need to give a certain amount of disk space when I submit the job through SLURM?

Best regards,
Maria Dimitrova

Email:
maria.dimitrova * helsinki.fi