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, January 28 2011

January 28, 2011 4:51 pm EST

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

ANNOUNCEMENTS

AACP Seminar Series

January 31, 2001 :30PM-9:00 PM
Emory University 316 Atwood Hall
Prof. Thomas Orlando, Georgia Tech
Particle-induced Surface Processes in the Solar System

Reminder: Planned Power Outage Scheduled for 3/26-3/27 2011

The MS&E building will be without power during the week end of 03/26-03/27 2011. As consequence, the CCMST clusters venom, fgate and the new ggate cluster will all be powered down. Any job still running by the time of the shut down will be killed. The power outage will not affect egate.

If you are planning on launching large, non restartable jobs on the CCMST clusters that are expected to be still running at the time of the outage, you might want to wait to submit them after the power outage, or, if possible, submit them to egate.

For more information please contact Massimo (massimo.malagoli@chemistry.gatech.edu).

STATISTICS

FGATE

Uptime: 15 days
/home directory usage: 80% (1.2 TB available)
/backups directory usage: 100%

LSF usage for Week 3 (1/17-1/23) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 147 299897 15% 2040 1257 3410
Hernandez 937 85125 4% 91 16 142
Sherrill 82 82775 4% 1009 5153 6189
Other 118 170571 9% 1446 2 1458
Total 1284 638368 33% 497 485 1023

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

Most productive user of the Week: pwinget 181821.

EGATE

Uptime: 95 days
/theoryfs/common directory usage: 40% (403GB available)
/theoryfs/ccmst directory usage: 86% (124 GB available)

LSF usage for Week 3 (1/17-1/23) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 20 132378 9% 6619 70 6730
Hernandez 114 166926 11% 1464 41 1988
Sherrill 1553 1561070 103% 1005 7018 8035
Total 1687 1860375 123% 1103 6464 7611

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

Most productive user of the Week: sahan 1044355.

TIP OF THE WEEK

By Massimo

The Avogadro Molecular Editor

Avogadro (avogadro.openmolecules.net) is an open source cross-platform advanced molecular editor and visualizer. Avogadro has an intuitive builder, and can build either single molecules or periodic structures. It has interfaces for the most common computational chemistry packages: Games, Q-Chem, Nwchem, Gaussian and others, and can be used to visualize and render properties like MOs, electron density and electrostatic potential.

Pre-built packages are available for Linux, Mac and Windows. If you are considering using Avogadro under Linux, try to install the pre-built binaries first. If these do not work, you can try compiling the source code, but the latter is by no means a trivial task. Ask Massimo (massimo.malagoli@chemistry.gatech.edu) if you need help with compiling Avogadro under Linux. 

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.