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, August 6, 2010

August 6, 2010 5:08 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 August with a series of advanced lectures. Lectures will be on Thursdays in MSE 4202A from 2-3pm, starting from Thursday August 3. 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:

  • August 10: Coupled-Perturbed Hartree-Fock; Electric and Magnetic Properties (Malagoli).

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

STATISTICS

FGATE

Uptime: 22 day
/home directory usage: 69% (1.8TB available)
/backups directory usage: 84%

LSF usage for Week 30 (7/26-8/1) (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Bredas 128 269088 14% 2102 22 2533
Hernandez 528 250374 13% 474 1 476
Sherrill 61 35123 2% 576 2 390
Other 15 49655 3% 3310 0 2832
Total 732 604240 31% 825 4 877

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

Most productive user of the Week: simone 171694

LSF usage for Month of July (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Bredas 27724 1732599 20% 62 65 133
Hernandez 916 309239 4% 338 17 358
Sherrill 223 227928 3% 1022 479 1478
Other 40 10357 0% 259 0 211
Total 28903 2280125 27% 79 67 151

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

EGATE

Uptime: 250 days
/theoryfs/common directory usage: 36% (427GB available)
/theoryfs/ccmst directory usage: 82% (162 available)

LSF usage for Week 30 (7/26-8/1) (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Hernandez 156 147763 10% 947 0 958
Sherrill 93 208343 14% 2240 4 2255
Other 227 556437 37% 2451 7 2458
Total 476 912543 60% 1917 4 1927

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

Most productive user of the Week: rnear 325294

LSF usage for Month of July (times are in minutes)
Group Jobs Total CPU Avg CPU Avg Wait Avg Trnr.
Hernandez 349 274701 4% 787 61 856
Sherrill 1361 866876 13% 637 304 954
Other 869 2676184 40% 3080 415 3516
Total 2579 3817758 57% 1480 309 1804

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

TIP OF THE WEEK

By Massimo

Vimdiff

This is a command that starts vim on two (or three) files. Each file gets its own window, and the differences between the files are highlighted. This is a nice way to compare different version of a file, inspect changes and move changes from one version to the other.

The syntax is the following:

  • vimdiff [options] file1 file2 [file3]
Once vim is started, you can use Cntrl-w followed by a movement command (l or h) to move between the windows. You can edit each file independently, or you can manipulate the differences.

To interact with the differences, move to one region of a file containing a difference. Now you can obtain the difference from the other window typing do (d followed by o). Or you can send the modifications to the other window by typing dp (d followed by p). You can repeat these operations for each of the regions that contain differences. To recompute the differences (after some editing on one or both of the files) type :diffupdate.

You can find a "quick and dirty" tutorial for vimdiff at: http://amjith.blogspot.com/2008/08/quick-and-dirty-vimdiff-tutorial.html"

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.