CCMST Weekly News, July 23, 2010

Center for Computational Molecular Science and Technology


1. Announcements
2. New Software3. Statistics4. Tip of the WeekANNOUNCEMENTS
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#Amberhttp://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 ...

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