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 23, 2010

July 23, 2010 4:18 pm EDT
1. Announcements
2.
New Software
3. Statistics
4. Tip of the Week

ANNOUNCEMENTS

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 Thursdays in MSE 4202A from 2-3pm, starting from Thursday August 3. The new theory/computational graduate students, and anyone else who is interested are cordially invited to attend.

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

NEW SOFTWARE

AMBER

Amber version 11 and AmberTools 1.4 are now available on egate and fgate. Both serial and parallel versions are installed.

For instructions and sample LSF scripts please consult the CCMST wiki pages:
http://www.ccmst.gatech.edu/wiki/index.php?title=Egate#Amber
http://www.ccmst.gatech.edu/wiki/index.php?title=Fgate#Amber

STATISTICS

FGATE

Uptime: 8 day
/home directory usage: 68% (1.9TB available)
/backups directory usage: 83%


LSF usage for Week 28 (7/12-7/18) (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Bredas 27393 925040 ( 48%) 34 65 102
Hernandez 170 31712 ( 2%) 187 63 251
Sherrill 70 38948 ( 2%) 556 70 647
Other 13 1950 ( 0%) 150 0 150
Total 27646 997651 ( 52%) 36 65 104

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

Most productive user of the Week: pwinget 772736

EGATE

Uptime: 236 days
/theoryfs/common directory usage: 36% (430GB available)
/theoryfs/ccmst directory usage: 81% (173GB available)

LSF usage for Week 28 (7/12-7/18) (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Hernandez 49 17991 ( 1%) 367 0 370
Sherrill 231 183797 ( 12%) 796 777 1632
Other 97 536347 ( 35%) 5529 2252 7836
Total 377 738135 ( 49%) 1958 1055 3064

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

Most productive user of the Week: rnear 485707

TIP OF THE WEEK

By Massimo

The most useful vi command

If I had to chose the most useful command of the vi editor, my vote would go to the "." (dot) command. This command allows you the repeat the last modification (insertion, deletion, substitution) without having to retype it. Say that you have just deleted a word (using the sequence dw): Now if you want to delete another word you can just position the cursor and then type ".", and the word under the cursor will be deleted.

This command is most useful when you have to repeat the same task a lot of times, but the repetitions are not well defined enough to be executed by a substitution command. For instance if you have to replace some occurrences of a word scattered throughout the file, or add or delete text from scattered lines. In this case using "." in conjunction with a search will make life easier, saving a lot of key strokes and minimizing errors.

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.