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 2 2011

September 2, 2011 1:17 pm EDT

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

 

ANNOUNCEMENTS

New Software
  • GROMACS version 4.5.4 is now available on fgate and ggate. Single and double precision version are available. Please refer to the CCMST wiki page for usage information.
  • GAMESS is now available on ggate. Please refer to the CCMST wiki for usage information.
School Colloquium

September 8, 2011 4:00 PM – 5:00 PM
MoSE G011
Prof. Kenneth Poeppelmeier, Northwestern University
TARGETING NONCENTROSYMMETRIC STRUCTURES AND OTHER NEW MATERIALS

STATISTICS

GGATE

Uptime: 76 days
/home directory usage: 39% (6.8 TB available)
/backups directory usage: 87%

Utilization for period from: 08/02/2011 to: 09/01/2011

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: 40 days
/home directory usage: 78% (1.3 TB available)
/backups directory usage: 86%

LSF usage for Week 34 (8/22-8/28) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 77 90748 5% 1179 203 1445
Hernandez 4 801 0% 200 19 133
Sherrill 1770 565621 29% 320 681 1163
Other 8 22395 1% 2799 9 1146
Total 1859 679565 35% 366 657 1172

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

Most productive user of the Week: loriab 329622.

EGATE

Uptime: 8 days
/theoryfs/common directory usage: 44% (373 GB available)
/theoryfs/ccmst directory usage: 96% (43 GB available)

LSF usage for Week 34 (8/22-8/28) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 92 3129 0% 34 0 34
Hernandez 80 59011 4% 738 3016 3770
Sherrill 3 64505 4% 21502 1350 23005
Other 136 312950 21% 2301 0 2657
Total 311 439595 29% 1413 789 2364

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

Most productive user of the Week: rnear 311110.

TIP OF THE WEEK

By Massimo

CCMST Manuals

The CCMST wiki now has a manual's page containing links to useful user and administrator documentation. Manuals for LSF and Scyld Clusterware are currently available.

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.