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 2, 2010

July 2, 2010 12:06 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 6: Basis Sets and Extrapolation (Burns) (notes)
  • July 8: coupled_cluster Theory (Thanthiriwatte)
The complete schedule of the lectures can be found at http://vergil.chemistry.gatech.edu/opp/sched.html.

STATISTICS

FGATE

Uptime: 316 days
/home directory usage: 65% (2.1TB available)
/backups directory usage: 75%

LSF usage for Week 25 (6/21-6/27) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas361787589%49651195909
Hernandez8218401010%22445813165
Sherrill289568593%197315519
Total40741962722%10313511529

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

Most productive user of the Week: atucker 184010.

EGATE

Uptime: 215 days
/theoryfs/common directory usage: 35% (432GB available)
/theoryfs/ccmst directory usage: 80% (177GB available)

LSF usage for Week 25 (6/21-6/27) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas1200%000
Hernandez6246426131%748807538
Sherrill41121450214%52245566
Other171416359%833108353
Total50282039954%1634371677

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

Most productive user of the Week: atucker 425854.

TIP OF THE WEEK

By Michael S. Marshall and Massimo

Cleanup Script for Scratch Directories on Fgate

/share/apps/bin/cleanup4.py
This script can be used to delete stale files on the scratch directories of the compute nodes. The script will produce a list of nodes to clean by selecting all the nodes without jobs of the current user runni ng on it (it handles parallel jobs). Then it will issue a command to delete all the scratch files of the current user in the selected nodes.

This command takes the following options:
cleanup4.py [-c ] [-n] [-n]

  • -c : can be used to specify the cleaning command (the default is rm -rvf). Alternate syntax: --command=.
  • -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.

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.