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 18 2011

November 18, 2011 7:22 pm EST

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


Egate Reinstalled

Egate has been reinstalled and reconfigured and it is now back into production. Logins to egate are now managed through the campus directory, thus the cluster is now accessible using the Georgia Tech ID. Jobs are now managed by a PBS/Torque batch queue with the Moab scheduler. Please refer to the new wiki page for egate for info on the new configuration.

Fgate to be Reinstalled

Fgate will undergo a complete software reinstall starting next week. The expected down time is of three-four days. The new configuration of fgate will be similar to egate: login using campus ID and PBS/Torque batch scheduler. In preparation for the down time, users are advised not to submit long jobs, and to download off fgate any data that will be needed in the next few days. Please contact Massimo ( if you have any question.



Uptime: 7 days
/home directory usage: 51% (5.4 TB available)
/backups directory usage: 98%

Utilization for period from: 10/18/2011 to: 11/17/2011

Note: Full statistics for ggate are available online at: (the link works only for the Gatech Chemistry network)


By Massimo

New Development Environment on Egate

On egate, programs can be compiled using the GNU compilers (gcc, gfortran, g++) version 4.1.2 or using Intel compilers (icc, ifort, icpc) both versions 11 and 12. There are two version of the MPI message passing libraries, MPICH2 version 1.4.1p1 and OPENMPI version 1.4.4. Version of the MPI libraries for each of the three compiler set (GNU, intel-11 and intel-12) are available.

Interactive Development

For interactive development, the development environment can be accessed using the module facility. The GNU compilers are available by default, to load the Intel compilers do the following:

module load intel/intel-11

for version 11 compilers (and MKL)

module load intel/intel-12

For Intel compilers and MKL library version 12. The MPI environments can be loaded with the following commands (chose the one appropriate for the compiler you want to use):

module load mpi/mpich2-gnu
module load mpi/mpich2-intel-11
module load mpi/mpich2-intel-12
module load mpi/openmpi-gnu
module load mpi/openmpi-intel-11
module load mpi/openmpi-intel-12


module --help

to learn more about the module command

Do you have usage tips that you want to share with the other CCMST users? Please send them to Massimo ( for inclusion in the Tip of the Week section.