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, July 9, 2010

July 9, 2010 12:31 am EDT
1. Announcements
2.
Statistics
3. Tip of the Week

ANNOUNCEMENTS

Summer Lecture Series in Electronic Structure Theory

Throughout the summer, a series of lectures in electronic structure theory will be presented at the advanced undergraduate / beginning graduate level. Lectures will be held Tuesdays and Thursdays in MSE 4202A from 2-3PM. The summer students, the new theory/computational graduate students, and anyone else who is interested are cordially invited to attend.

The series will continue next week with the following schedule:

  • July 13: Density Functional Theory (Parrish)
  • July 15: Many-body Perturbation Theory (Marshall)
The complete schedule of the lectures can be found at http://vergil.chemistry.gatech.edu/opp/sched.html.

STATISTICS

FGATE

Uptime: 323 days
/home directory usage: 66% (2.0TB available)
/backups directory usage: 80%

LSF usage for Week 26 (6/28-7/4) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas6519743110%303712744538
Hernandez276808204%29329323
Sherrill109880135%80716362454
Total45036626519%8145981448

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

Most productive user of the Week: pwinget 122963.

LSF usage for Month of June (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas264499788112%377283930
Hernandez63282007710%12982731629
Sherrill5133464804%67518532551
Other100%001
Total3790216443826%5714941266

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

EGATE

Uptime: 222 days
/theoryfs/common directory usage: 35% (431GB available)
/theoryfs/ccmst directory usage: 80% (175GB available)

LSF usage for Week 26 (6/28-7/4) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez2121294199%610136767
Sherrill90436496224%404205610
Other33438970326%1167671241
Total145088408458%610163778

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

Most productive user of the Week: rnear 365743.

LSF usage for Month of June (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas6051210%85086
Hernandez379140145822%3698593792
Sherrill442667428710%15243231
Other2452887884%1179211205
Total5110236965537%46443540

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

TIP OF THE WEEK

By Michael S. Marshall

Some more utility scripts for fgate

/share/apps/bin/killal.py
This script can be used to kill stale processes left by jobs run amok. This script is similar to the cleanup script of last week: it will produce a list of nodes to be cleaned by selecting all the nodes witho ut jobs of the current user running on it (it handles parallel jobs). Then it will issue a command to kill all the processes of the current user running in the selected nodes.

This command takes the following options:
killall.py [-h] [-n]

  • -h Prints a short help message. Alternate syntax: --help.
  • -n Dry run: print out the cleaning command but do not execute it. Alternate syntax: --no.

/share/apps/bin/untar
This script will uncompress a file, applying the appropriate compression command based on the file extension (zip, gz, tar, bz2, you name it). If you never r emember which command to use to uncompress and extract a certain file, this script is for you.

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.