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, April 1 2011

April 1, 2011 3:25 pm EDT

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

ANNOUNCEMENTS

Upcoming Seminars

April 4, 2011 7:30 PM – 9:00 PM
AACP Seminar Series
MoSE G011
Prof. James Kindt, Emory University
Atomistic simulation of mixed-lipid bilayers: Mixed methods for mixed membranes

April 6, 2011 4:00 PM – 5:00 PM
MoSE G011
Peter B. Sherry Lecture
Prof. Zhenan Bao, Stanford University
Materials Design and Processes for Large-Area Flexible Electronics

April 7, 2011 11:30 AM – 12:30 PM
MoSE 1201A
Undergraduate Seminar
Prof. Zhenan Bao, Stanford University
Organic Transistor Based Sensors for Flexible Artificial Electronic Skin

April 11, 2011 11:00 AM – 12:00 PM
MoSE 3201A
Physical Chemistry Seminar
Prof. Enrico Clementi, University of Insubria, Italy
With computers from atoms to macromolecular systems

April 14, 2011 4:00 PM – 5:00 PM
MoSE G011
School Colloquia
Prof. Ben McCall, University of Illinois at Urbana-Champaign
Astrochemistry: From H3+ to C60

STATISTICS

FGATE

Uptime: 77 days
/home directory usage: 77% (1.4 TB available)
/backups directory usage: 97%

LSF usage for Week 12 (3/21-3/27) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg W aitAvg Trnr.
Bredas 38 148107 8% 3898 376 2300
Hernandez 1104 576674 30% 522 516 1149
Sherrill 1069 141179 7% 132 538 773
Other 13 30354 2% 2335 278 1282
Total 2224 896313 46% 403 523 988

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

Most productive user of the Week: atucker 258826.

EGATE

Uptime: 25 days
/theoryfs/common directory usage: 44% (377GB available)
/theoryfs/ccmst directory usage: 93% (62 GB available)

LSF usage for Week 12 (3/21-3/27) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 879 1275149 84% 1451 548 2110
Sherrill 8 69524 5% 8690 111 9048
Other 426 140446 9% 330 158 473
Total 1313 1485118 98% 1131 419 1621

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

Most productive user of the Week: galen 840724.

TIP OF THE WEEK

 

By Massimo

Working With Ggate: Compute Nodes

Here are some commands and tips for checking the status of the compute nodes of ggate, to get an idea of how many processors are available at any given time:

  1. Ganglia web interface. Point your web browser to http://ggate.chemistry.gatech.edu/ganglia/ (this works only within the Chemistry Department) to access the Ganglia report for the cluster, showing the CPU and memory load of each node.
  2. bpstat command. This command gives you the general status of the cluster (how many compute nodes are on-line).
  3. beostat command. This command gives a detailed output for each compute node, showing the load level of every CPU and the overall memory usage. This command has two output modes: the cursor interface (-c option) sends output directly to the terminal, and can be used from remote ssh connection. The X-windows interface (default) requires a connection with X11 forwarding enabled (i.e: ssh -X), gives a graphical view of the compute nodes, and one can chose between several different representation modes (see the mode menu).
  4. pbsnodes command. This command prints the usage status of the compute nodes: how many jobs are running, and other information.

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.