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, November 5 2010

November 5, 2010 4:35 pm EDT

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

NEW SOFTWARE

MGL Tools

The MGL Tools are now installed on fgate. The software is available at
/share/apps/MGLTools-1.5.4/

STATISTICS

FGATE

Uptime: 86 days
/home directory usage: 62% (2.3 TB available)
/backups directory usage: 100%

LSF usage for Week 43 (10/25-10/31) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 71 238933 12% 3365 5104 8517
Hernandez 1674 233892 12% 140 48 193
Sherrill 221 276699 14% 1252 8811 9698
Other 12 69267 4% 5772 0 5778
Total 1978 818790 42% 414 1208 1588

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

Most productive user of the Week: sahan 226018.

LSF usage for Month of October (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 505 491482 6% 973 1550 2614
Hernandez 7811 712995 8% 91 34 128
Sherrill 1166 1711934 20% 1468 7995 9189
Other 114 132284 2% 1160 2 1165
Total 9596 3048717 36% 318 1081 1372

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

 

EGATE

Uptime: 11 days
/theoryfs/common directory usage: 36% (427GB available)
/theoryfs/ccmst directory usage: 86% (128 GB available)

LSF usage for Week 43 (10/25-10/31) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 1 8765 1% 8765 0 9000
Hernandez 307 8145 1% 27 38 101
Sherrill 167 371604 25% 2225 2858 5108
Other 353 283507 19% 803 106 929
Total 828 672022 44% 812 636 1475

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

Most productive user of the Week: rnear 283507.

LSF usage for Month of October (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 30 13316 0% 444 0 453
Hernandez 511 12972 0% 25 110 159
Sherrill 1894 3345344 50% 1766 10332 12842
Other 536 715718 11% 1335 151 1526
Total 2971 4087346 61% 1376 6633 8494

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

 

TIP OF THE WEEK

By Massimo

LSF Backup Scripts

In the CCMST clusters, all user data are backed up daily, nevertheless it is always a good idea to compress and back up old data, in order to free disk storage for the user home directories. One efficient way of achieving this is to use LSF jobs to compress and store directories of data. You can find examples for how to setup these LSF backup jobs on the CCMST wiki page. Once the files are compressed in this way, it is easy to transfer them to a different storage.

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.