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, August 27 2010

August 27, 2010 12:47 pm EDT

1. Announcements
2.
Statistics
3. Tip of the Week

ANNOUNCEMENTS

New CCMST Web Site

The new version of the CCMST web site is now on-line. Please check out www.ccmst.gatech.edu and explore it. Now the CCMST weekly news are posted to the web site, and you can subscribe to the RSS feed to make sure you do not miss any CCMST new and announcements. Please contact me (massimo.malagoli@chemistry.gatech.edu) if you have any comments and suggestions about the CCMST web pages.

 

Summer Lecture Series in Electronic Structure Theory

The Summer Theory program will continue through August with a series of advanced lectures. Lectures will be on Thursday in MSE 4202A from 2-3pm. 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:

  • Sept 2: Advanced SAPT (Hohenstein)

The complete schedule of the lectures can be found at http://vergil.chemistry.gatech.edu/opp/sched.html.

 

STATISTICS

FGATE

Uptime: 16 days
/home directory usage: 70% (1.8 TB available)
/backups directory usage: 82%

LSF usage for Week 33 (8/16-8/22) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 509 170443 9% 335 8 596
Hernandez 753 572929 30% 761 126 910
Sherrill 95 112283 6% 1182 3799 6268
Other 1 0 0% 0 0 0
Total 1358 855656 44% 630 338 1166

 

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

Most productive user of the Week: atucker 491069.

EGATE

Uptime: 271 days
/theoryfs/common directory usage: 36% (429GB available)
/theoryfs/ccmst directory usage: 84% (143GB available)

LSF usage for Week 33 (8/16-8/22) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 278 91952 6% 331 67 409
Sherrill 2 7 0% 4 0 4
Other 112 266436 18% 2379 56 2447
Total 392 358395 24% 914 63 989

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

Most productive user of the Week: rnear 230248.

TIP OF THE WEEK

By Thodoris and Massimo

Shell History and Command Recall

One of the best features of command shells (both csh and bash) is the possibility of recalling previous commands and re executing them, perhaps slightly modified. Here are some useful tips for manipulating the command history that work for both csh/tcsh and bash:

  • The history command displays the command history (the number of previous commands displayed is set by the environment variable history).
  • The easiest way to recall previous commands is through the arrow keys up and down. These allow you to move through the history stack.

 

To recall a specific command do the following:

  • !! re execute the last command
  • !n re execute the command number n in the history list
  • !-n as before, but the number is relative to the current command
  • !str re execute the first command genning with str
  • !?str? re execute the first command containing the string str.

 

Now some more commands specific to bash:

  • Ctrl-r followed by a string will recall the first command including the string without executing it, allowing for modifications. Type Ctrl-r again to recall the next command containing your string.
  • To manipulate the command history with vi style commands type set -o vi (or better, add this line to your .bashrc). Now by pressing the Esc key you can initiate a vi editing session on your command history: use k and j to move up and down on the list, /str to go to the command containing str (n or N to search up an down for the next occurrence), and so on.
  • If you prefer to use emacs instead of vi, you can use emacs style commands for manipulating the history by entering set -o emacs.

 

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