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 12 2011

August 12, 2011 10:50 pm EDT

1. Statistics
2. Tip of the Week

STATISTICS

GGATE

Uptime: 48 days
/home directory usage: 36% (7.0 TB available)
/backups directory usage: 82%

Utilization for period from: 07/12/2011 to: 08/11/2011

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: 19 days
/home directory usage: 63% (2.2 TB available)
/backups directory usage: 96%

LSF usage for Week 31 (8/1-8/7) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 113 35135 2% 311 231 598
Hernandez 63 938223 48% 14892 13903 29686
Sherrill 2595 615205 32% 237 1690 2012
Other 20 14405 1% 720 126 808
Total 2791 1602967 83% 574 1896 2571

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

Most productive user of the Week: atucker 716717.

LSF usage for Month of July (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 766 313794 4% 410 172 673
Hernandez 263 706552 8% 2687 753 4248
Sherrill 1611 1677533 20% 1041 784 2025
Other 5 107902 1% 21580 0 7204
Total 2645 2805788 33% 1061 602 1864

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

EGATE

Uptime: 158 days
/theoryfs/common directory usage: 42% (385 GB available)
/theoryfs/ccmst directory usage: 95% (44 GB available)

LSF usage for Week 31 (8/1-8/7) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 137 141198 9% 1031 3843 4917
Sherrill 513 1304598 86% 2543 2478 5048
Total 650 1445797 96% 2224 2766 5020

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

Most productive user of the Week: marshall 856638.

LSF usage for Month of July (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 695 2567745 38% 3695 7066 10916
Sherrill 632 2535770 38% 4012 2823 6925
Other 294 620558 9% 2111 4897 7023
Total 1621 5724076 85% 3531 5018 8654

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

Most productive user of the Week: galen 200699.

TIP OF THE WEEK

By Massimo

Chemistry Apps

Here are some chemistry apps for iPod Touch/iPhone/iPad that I found recently:

  • Periodic Table: there are several Periodic Table apps out there. EleMints  is a full featured periodic table, with nice graphics and a lot of info. Mild Elemints is a light, free version of EleMints that links to Wikipedia or WebElements for further information on each element. Memorex is another free Periodic Table app. It has a lot of features, but unfortunately it has also annoying ads. 
  • Molecule visualizers: Molecules is a free molecular structure visualizer app that can display PDB structures. Structures can be rotated and zoomed, and one can choose between ball and stick and space-filling display style. New molecules can be downloaded from the web or imported from iTunes.

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.