e-Research Office & Information Communications Technology
TECHNICAL BACKGROUND Please go to the following web page for information on how to register for NOTE 1: use of the Gaussian server: http://www.latrobe.edu.au/eresearch/services
ACCESS TO Any problems with the system should be reported to the ICT service desk on x1500 or [email protected]. General queries can be GAUSSIAN directed to the e-Research Office on x5482 or [email protected]. You username and password are the Active Directory credentials you APPLICATION normally use at La Trobe. Please note that the username is case sensitive, and some usernames are mixed case. SERVER Gaussian 09 is installed on nanog.latrobe.edu.au. The application is installed at:
/usr/local/gaussian/g09
The tmp scratch space is the standard:
SUMMARY /tmp
This note outlines how to access the Your home directory will be located at: Gaussian application server, nanog.latrobe.edu.au, for terminal /home/
Trobe network.
Author: Benji Wakely & Mark Kosten Date: 7 July, 2010 Version: 2.2
La Trobe University Tel: +61 3 9479 5482 Victoria 3086, Australia Fax: +61 3 9479 1237 email: [email protected] Web: www.latrobe.edu.au/eresearch Page 1
SERVER ACCESS
Access to the Gaussian server can only be done through secure means, via ssh through port 6022. It is not available outside the La Trobe network, unless via VPN or via another computer on the La Trobe network.
To connect via ssh:
Macintosh OSX/Linux/Unix:
Select a terminal emulator (for example, ‘Terminal’ on the Macintosh and ‘xterm’, ‘konsole’, or ‘gnome-terminal’ under in Linux/Unix.)
Then run: ssh –X –p6022
(where
Windows
Download putty from http://www.putty.org and run using SSH and port 6022 and host nanog.latrobe.edu.au.
FILE TRANSFER
For file transfers, use rsync, scp or sftp on port 6022.
From the Linux/Macintosh OSX command line, to copy a file from nanog (note the . at the end): rsync –Pvae “ssh –p6022”
From Windows, please use WinSCP (download from http://winscp.net/eng/download.php)
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RUNNING GAUSSIAN FROM THE COMMAND LINE
Gaussian 09 may be run interactively from the command-line using one of two command styles: g09 job-name g09 < input-file > output-file
In the first form, the program reads input from job-name.com and writes its output to job-name.log. When job-name is not specified, the program reads from standard input and writes to standard output, and these can be redirected or piped in the usual UNIX fashion. Either form of command can be forced in the background in the same manner as any shell command using &.
Please see http://gaussian.com/g_tech/g_ur/g09help.htm for more details regarding running the program.
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RUNNING GAUSSIAN FROM THE GRAPHICAL USER INTERFACE (GAUSSVIEW)
Once your display is set up correctly, simply invoke ‘gv’ to run gaussview.
If you are running a unix-like operating system, connecting via SSH using the ‘-X’ option will automatically set up your display to be exported securely to your desktop.
If you’re running windows, there’s slightly more work involved. There’s an excellent tutorial at: http://www.math.umn.edu/systems_guide/putty_xwin32.html
In summary, or if that link is down:
1) Install X software on your windows desktop (‘xming’ at http://www.straightrunning.com/XmingNotes/ is recommended.) 2) Set up ‘putty’ or your ssh client of choice to forward X connections as follows: In putty, this is an option under the ‘connection --> SSH --> X11’ configuration option:
After the X software (e.g. xming) is running, and you have connected to the server with the the ‘X11 forwarding’ option ticked, your graphical program should work and display on your desktop.
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