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 1 2011

July 1, 2011 2:07 pm EDT

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

ANNOUNCEMENTS

Quantum Espresso on Ggate

Quantum Espresso version 4.3.1 is now available on ggate. Quantum Espresso is a code for plane waves DFT electronic structure calculations and materials modelling.

STATISTICS

GGATE

Uptime: 13 days
/home directory usage: 29% (7.8 TB available)
/backups directory usage: 71%

Utilization for period from: 05/31/2011 to: 06/30/2011

Note: Full statistics for ggate are available online at: http://ggate.chemistry.gatech.edu:8080 (the link works only for the Gatech Chemistry network)

FGATE

Uptime: 25 days
/home directory usage: 83% (2.4 TB available)
/backups directory usage: 98%

LSF usage for Week 25 (6/20-6/26) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 4 11 0% 3 0 3
Hernandez 215 228658 12% 1064 336 1401
Sherrill 272 492888 25% 1812 890 2775
Total 491 721558 37% 1470 640 2151

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

Most productive user of the Week: kennedy 318674.

EGATE

Uptime: 116 days
/theoryfs/common directory usage: 39% (407 GB available)
/theoryfs/ccmst directory usage: 95% (50 GB available)

LSF usage for Week 25 (6/20-6/26) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 30609 509451 34% 17 3914 43336
Sherrill 87 298653 20% 3433 305 3773
Other 1 0 0% 0 79 79
Total 30697 808104 53% 26 3904 43222

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

Most productive user of the Week: galen 509451.

TIP OF THE WEEK

By Massimo

Cleaning Whitespace in Vim

Sometimes, specially when files are edited by several people in different platforms and using different editors, one is left to deal with a file that is a whitespace mess: mixture of spaces and Tabs, unwanted spaces at the beginning or end of lines, etc. Here are some simple vim commands for cleaning up such files.

  • Highlighting whitespaces: one can use  simple search commands to highlight withespace on a file:
    " Show all tabs:
    /\t

    " Show trailing whitespace:
    /\s\+$

    " Show spaces before a tab:
    / \+\ze\t
  • Converting tabs to spaces. The expandtab option is used to insert space characters when the tab key is pressed:
    :set expandtab
    The number of spaces inserted is controlled by the tabstop option:
    :set tabstop=4
    The expandtab option will convert to spaces only the newly inserted tabs. To convert the existing tabs to match the current settings:
    :retab 
  • Delete all trailing whitespace at the end of each line:
    :%s/\s\+$//
  • Delete all whitespace at the beginning of each line:
    :%s/^\s\+//

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.