Center for Computational Molecular Science and Technology Georgia Institute of Technology Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry

CCMST Weekly News, July 16, 2010

July 16, 2010 3:33 pm EDT
1. Announcements
3. Maintenance
4. Tip of the Week


Summer Lecture Series in Electronic Structure Theory

Throughout the summer, a series of lectures in electronic structure theory will be presented at the advanced undergraduate / beginning graduate level. Lectures will be held Tuesdays and Thursdays in MSE 4202A from 2-3PM. The summer students, the new theory/computational graduate students, and anyone else who is interested are cordially invited to attend.

The series will continue next week with the following schedule:

  • July 20: Density Fitting and DF-LMP2 (Sherrill)
The complete schedule of the lectures can be found at



Uptime: 1 day
/home directory usage: 67% (1.9TB available)
/backups directory usage: 83%

LSF usage for Week 27 (7/5-7/11) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wai tAvg Trnr.

Note: percentages refer to the total CPU time available for the period.

Most productive user of the Week: pwinget 196435.


Uptime: 229 days
/theoryfs/common directory usage: 36% (430GB available)
/theoryfs/ccmst directory usage: 81% (173GB available)

LSF usage for Week 27 (7/5-7/11) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.

Note: percentages refer to the total CPU time available for the period.

Most productive user of the Week: rnear 778742.


As you all probably know, this pas week fgate was down from Wednesday 18:30 pm up to Thursday 2:00 pm. The system is now up and running again, and it looks like the crash was not caused by any hardware issues. We will continue to monitor the machine, please let me know if you notice anything wrong with the machine.


By Massimo

GNU screen

This is a command I discovered only recently. Basically it is a screen manager for text terminals that allows you to share a terminal between several processes, typically interactive shells. It allows you to detach and reattach to interactive sessions as needed, and becomes very useful for remote use. For instance, it allows you to suspend a session on a remote machine, say fgate, then go home, login from home to fgate and resume the previous session. This is very useful in case you are running jobs using the interactive feature of LSF, as in this way it is possible to detach and reattach to the job without having to kill it.

Here is a quick and dirty tutorial for screen (type man screen for more help):

  • Start the screen command by typing screen. Now you are running an interactive shell controlled by Screen. The commands to screen are all prefixed by Ctrl-a.
Here are some of the screen commands:
  • Ctrl-a A (that is, type Ctrl-a followed by Shift-A) enter a name for the current window (useful if you have more than one)
  • Ctrl-a c Create a new window
  • Ctrl-a 0 switch to screen 0
  • Ctrl-a 1 switch to scrren 1 (and so on )
  • Ctrl-a d detach from the Screen session
Once you are detached, the screen session is still running, but it is not connected to a terminal. Now you can log off, then log on again (perhaps from another computer), and you can rettach to the screen session by typing:
  • screen -r
  • .
To terminate screen, just terminate all the windows connected to the current screen session.

Do you have usage tips that you want to share with the other CCMST users? Please send them to Massimo ( for inclusion in the Tip of the Week section.