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 3 2010

September 3, 2010 12:17 pm EDT

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

ANNOUNCEMENTS

Summer Lecture Series in Electronic Structure Theory

The Summer Theory program will continue through September with a series of advanced lectures. Lectures will be on Thursdays in MSE 4202A from 2-3pm. 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:

  • Sept 9: Advanced SAPT (Hohenstein).

The complete schedule of the lectures can be found at http://vergil.chemistry.gatech.edu/opp/sched.html.

AACP Seminar Series

September 7, 2010 7:30 PM – 9:00 PM

Emory University 316 Atwood Hall

Prof. Scott Kable, University of Sydney, Australia

Reactions that don't follow the transition state path

STATISTICS

FGATE

Uptime: 23 days
/home directory usage: 70% (1.8 TB available)
/backups directory usage: 79%

LSF usage for Week 34 (8/23-8/29) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 8605 180739 9% 21 4 23
Hernandez 1015 109449 6% 108 5 118
Sherrill 239 51838 3% 217 139 918
Other 24 39008 2% 1625 0 1571
Total 9883 381033 20% 39 7 58

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

Most productive user of the Week: pwinget 85102.

EGATE

Uptime: 278 days
/theoryfs/common directory usage: 36% (429GB available)
/theoryfs/ccmst directory usage: 85% (138 GB available)

LSF usage for Week 34 (8/23-8/29) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wait Avg Trnr.
Hernandez 146 157803 10% 1081 0 1119
Sherrill 269 96242 6% 358 3 372
Other 109 202004 13% 1853 6 2263
Total 524 456049 30% 870 3 973

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

Most productive user of the Week: rnear 202004.

TIP OF THE WEEK

By Massimo

Grep

Grep is an utility to do basic searches. When alpplied to a file it returns all the lines of the files matching a certain expression. The most simple form of expression is a string, thus:

  • grep foo file returns all the lines of file matching the string foo.

Instead of operating to a file, grep can search the standard input. This is usually accomplished throug a pipe. For example:

  • ls | grep erorr lists all files containing the string error (kind of silly example, as the same result can be achieved with ls *error*).

The art of using grep is all in mastering the regular expression used to specify the pattern to be searched for. Here are few hints on how to construct the regular expressions:

  • The simplest wildcard is the dot "." caratcter. This stand for exactly one occurrence of any character. Thus grep c.t will match the words cat and cut, but not crate.
  • The wildcard "*" placed after a character will match any number (including zero) of repetition of that character. Thus grep a* will match words as blah, blaah, blaaah, etc. The "*" placed after "." will match any number of any chracter. This correspond to the wilcard as normally used in unix commands like ls. For instance, grep c.*t will match all the words cat , cut and crate.
  • To match the occurence of a special character, like those used as wildcards, one has to escape the character with a "\" (backslash). Thus grep \. will match the "dot" character, grep \* will match an asteriscs, and grep \\ will match a backslash character.

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.