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, May 13 2011

May 13, 2011 2:38 pm EDT

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

ANNOUNCEMENTS

Scheduled Power Outage, June 4 2011

Please note that there is a scheduled power outage for the MoSE Building scheduled for Saturday, June 4 2001. This power outage will affect the CCMST clusters fgate and ggate. Both clusters will have to be shut down and powered off. All jobs running will be killed. Please plan accordingly.

Please conract Massimo (massimo.malagoli@chemistry.gatech.edu) if you have any question.

STATISTICS

GGATE

Uptime: 14 days
/home directory usage: 21% (8.7 TB available)
/backups directory usage: 59%

Utilization for period from: 04/12/2011 to: 05/12/2011

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: 119 days
/home directory usage: 81% (1.2 TB available)
/backups directory usage: 99%

LSF usage for Week 18 (5/2-5/8) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 25 182344 9% 7294 2111 8564
Hernandez 10 291343 15% 29134 24777 55328
Sherrill 3603 385673 20% 107 241 367
Other 2 13457 1% 6729 0 6740
Total 3640 872817 45% 240 321 578

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

Most productive user of the Week: loriab 364592.

LSF usage for Month of April (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Bredas 152 433564 5% 2852 2101 4208
Hernandez 681 1422447 17% 2089 2192 4401
Sherrill 1550 1233947 15% 796 1528 2402
Other 57 169435 2% 2973 11 1934
Total 2440 3259393 39% 1336 1713 3062

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

 

EGATE

Uptime: 67 days
/theoryfs/common directory usage: 32% (1113 GB available)
/theoryfs/ccmst directory usage: 93% (66 GB available)

LSF usage for Week 18 (5/2-5/8) (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 218 64 0% 0 58 243
Other 48 50271 3% 1047 1 1052
Total 266 50334 3% 189 47 389

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

Most productive user of the Week: mmahmoud7 32082.

LSF usage for Month of April (times are in minutes)
GroupJobsTotal CPUAvg CPUAvg WaitAvg Trnr.
Hernandez 261908 3557829 55% 14 600 617
Sherrill 702 150819 2% 215 83 299
Other 967 412719 6% 427 14 445
Total 263577 4116351 64% 16 596 615

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

TIP OF THE WEEK

By Massimo

Working on Ggate: OPENMPI

The other MPI installation available on ggate is OpenMPI. To access the compilation and link wrapper scripts for OpenMPI, one has to load the corresponding modules. For compiling with GNU compilers + OpenMPI:

module load openmpi/gnu

For compiling with Intel compilers and OpenMPI:

module load openmpi/intel

Once you are done using OpenMPI, or to go back to MPICH, unload the corresponding module:

module unload openmpi/gnu

The OpenMPI accessible via the module command are installation of OpenMPI version 1.4. A newer OpenMPI version 1.5, built for the Intel compilers, is installed under /opt/openmpi-1.5.1_intel. To use this latter version, one has to modify the environment variables PATH and LD_LIBRARY_PATH. For instance (bash syntax)

export PATH=/opt/openmpi-1.5.1_intel/bin:${PATH}
export LD_LIBRARY_PATH=/opt/openmpi-1.5.1_intel/lib:${LD_LIBRARY_PATH}

For csh:

setenv PATH /opt/openmpi-1.5.1_intel/bin:${PATH}
setenv LD_LIBRARY_PATH /opt/openmpi-1.5.1_intel/lib:${LD_LIBRARY_PATH}

Program using OpenMPI can be run using the mpirun command.

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.