Accessing calculations/group computer remotely

Timothy Su timothys at
Wed Sep 2 13:02:53 PDT 2020

Hi All,
This email is mostly directed at Josh for his calculations, but thought I would include the rest of you in case you ever need to access the group computer remotely. If anyone else is interested in learning how to run DFT calculations, let me know.

Remote Access:
1) Open "Terminal" or "XQuartz" (for mac users, not sure what it is for windows)
2) Enter "ssh username at". For most of you, your username is first inital then full last name (i.e., jwong).
3) Enter your group computer password. (Josh, your password is also "jwong".) 

Copying and moving files between your computer and group computer:
Use cyberduck (mac) or WinSCP (windows).
Create a connection using SFTP, with as the server, and port 22.
Enter your username and password in as well.

Running Calculations:
• You can easily move and copy files using cyberduck or WinSCP.
• The easiest thing to do is make the .gjf input file on your own computer, then drag that file to the /Volumes/username/batch folder using cyberduck/winscp.
• After you have ssh'd into the group computer, type "cd /Volumes/Data/username/batch" and hit enter to have your terminal window access your calculations folder specifically

• If you have multiple .gjf files that you would like to run sequentially, use the command "./g16_batch.bash" and it run the next .gjf file after the previous one finishes. This only works if you are in the batch folder.
• If you only want to run a single .gjf file, you can run your file as "g16 yourfile.gjf", where yourfile is whatever you named your input file. Note that you can use the tab key to autocomplete the file name.

• Note that you cannot close your terminal window, as that will terminate the process. If you would like your calculation to keep running while your computer is asleep, you can hit ctrl + Z, then run the command "bg" to move the process to the background. It will keep running, even if your computer is asleep, as long as you don't close the terminal window.

The calculations computer has 12 CPUs. You can specify which cpus you want to use in your .gjf input file as %cpu=0-n, where n can be any number up to 11.  If more people start using it, we may have to figure out how to budget cpu processor time. 

If you have any questions, google it first. Then ask me if you can't figure it out!


Timothy A. Su
Assistant Professor
Department of Chemistry
University of California, Riverside
Phone: 951.827.1778
Email: timothys at

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