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 10 2010

September 10, 2010 11:13 am EDT

1. Announcements
2. New Software
3. Statistics
4. Tip of the Week

ANNOUNCEMENTS

New Postdoctoral Fellow

Welcome to Sukrit Mukhopadhyay, new postdoctoral researcher in the Brédas group. Sukrit is from west Bengal India and is receiving is Ph.D. in Solid State and Structural Chemistry from the Indian Institute of Science in Bangalore, India.

NEW SOFTWARE

AutoDock

AutoDock version 4.2 is now installed on Fgate. The executable is available under /share/apps/autodock-4.2/.

STATISTICS

FGATE

Uptime: 30 days
/home directory usage: 72% (1.7 TB available)
/backups directory usage: 84%

LSF usage for Week 35 (8/30-9/5) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wait Avg Trnr.
Bredas 72 176453 9% 2451 413 3077
Hernandez 2164 164404 8% 76 73 150
Sherrill 386 171251 9% 444 880 1331
Other 8 46028 2% 5753 0 5340
Total 2630 558137 29% 212 201 419

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

Most productive user of the Week: kennedy 153374.

LSF usage for Month of August (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wait Avg Trnr.
Bredas 10329 894209 10% 87 24 120
Hernandez 4037 1804160 21% 447 30 492
Sherrill 784 295721 3% 377 515 1204
Other 38 129021 2% 3395 8 3169
Total 15188 3123481 36% 206 51 282

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

EGATE

Uptime: 285 days
/theoryfs/common directory usage: 36% (428GB available)
/theoryfs/ccmst directory usage: 85% (134 GB available)

LSF usage for Week 35 (8/30-9/5) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wait Avg Trnr.
Hernandez 593 228089 15% 385 59 455
Sherrill 263 69773 5% 265 94 365
Other 115 232627 15% 2023 0 2053
Total 971 530488 35% 546 61 620

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

Most productive user of the Week: rnear 232627.

LSF usage for Month of August (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg Wait Avg Trnr.
Hernandez 1356 744030 11% 549 32 595
Sherrill 442 180293 3% 408 590 1004
Other 554 1242295 19% 2242 70 2397
Total 2352 2166616 32% 921 146 1097

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

TIP OF THE WEEK

By Thodoris and Massimo

Find

Find is an useful (if a little tricky) utility to search a file system for a specific file (or set of files). Used in its simplest form, find will display all files on a directory tree starting from the specified root point. For instance:

  • find ~ will display the complete file three of your home directory. You can search several directory trees at the same time: find /bin /usr will display the directory trees under /bin and /usr.

To search for a specific file name, add the -name modifier:

  • find . -name myfile will diplay all occurences of myfile under the current directory tree. To search for a file name matching a regular expression, include the expression in double quotes: find . -name "*.inp". To make the search case insensitive use -iname instead of -name.

To search for a specific file type, use the -type modifier:

  • -type d will look for directories; -type f will look for normal files; -type l will look for symbolic links.

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.