CCMST Weekly News, September 3 2010

Center for Computational Molecular Science and Technology

1. Announcements2. Statistics3. 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 ...

Read More