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, September 16 2011

September 16, 2011 1:15 pm EDT

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

 

ANNOUNCEMENTS

School Colloquium

September 22, 2011 4:00 PM – 5:00 PM
MoSE G011
Prof. Jake Soper, Georgia Tech
The Radical Fringe: Harnessing Non-innocent Ligands for Redox Control in Catalysis

Physical Chemistry Seminar Series

September 27, 2011 4:00 PM – 5:00 PM
MoSE 3201A
Prof. Jose Gascon, University of Connecticut
Quantum Chemistry in biologically relevant molecules and molecular events

STATISTICS

GGATE

Uptime: 90 days
/home directory usage: 40% (6.6 TB available)
/backups directory usage: 92%

Utilization for period from: 08/16/2011 to: 09/15/2011

Note: Full statistics for ggate are available online at: http://ggate.chemistry.gatech.edu:8080 (the link works only for the Gatech Chemistry network)

FGATE

Uptime: 54 days
/home directory usage: 79% (1.3 TB available)
/backups directory usage: 87%

LSF usage for Week 36 (9/5-9/11) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 190 50201 3% 264 185 483
Hernandez 1 0 0% 0 15038 103872
Sherrill 783 640033 33% 817 2245 3102
Other 3 13404 1% 4468 0 4481
Total 977 703637 36% 720 1850 2700

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

Most productive user of the Week: parker 420100.

EGATE

Uptime: 22 days
/theoryfs/common directory usage: 44% (373 GB available)
/theoryfs/ccmst directory usage: 96% (38 GB available)

LSF usage for Week 36 (9/5-9/11) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 100 14924 1% 149 0 150
Sherrill 1 39563 3% 39563 1878 42776
Other 68 169591 11% 2494 0 2505
Total 169 224077 15% 1326 11 1350

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

Most productive user of the Week: rnear 169591.

TIP OF THE WEEK

By Massimo

Using Python on Ggate

On ggate, the default python installation is python version 2.4, thus by entering the command python the 2.4 python interpreter is invoked. A newer python installation, python 2.6, is accessible with a separate command: python26. The python 2.6 installation includes the numpy and imaging modules. Please contact Massimo (massimo.malagoli@chemistry.gatech.edu) if you are interested in additional python modules.

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.