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, December 16 2011

December 16, 2011 4:03 pm EST

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

ANNOUNCEMENTS

Fgate at Full Capacity

All the hardware issues that fgate developed after the reinstall have now been solved, and fgate is on line at full capacity. Logins to fgate are now managed through the campus directory, thus the cluster is accessible using the Georgia Tech ID. Jobs are managed by a PBS/Torque batch queue with the Moab scheduler. Please refer to the new wiki page for fgate for info on the new configuration.

STATISTICS

GGATE

Uptime: 34 days
/home directory usage: 65% (3.9 TB available)
/backups directory usage: 100%

Utilization for period from: 11/17/2011 to: 12/15/2011

TIP OF THE WEEK

By Massimo

Sofware Currently Available on Egate and Fgate

Here is a short recap of the software that is available on egate and fgate after the reinstall:

  • Compilers

Gnu compilers version 4.1 : gcc, g++, gfortran.

Gnu compilers version 4.4: gcc44, g++44, gfortran44

Gnu compilers version 3.4: gcc34, g++34, g77

Intel compilers and MKL libraries version 11: ifort, icc, icpc (module load intel/intel-11)

intel compilers and MKL libraries version 12: ifort, icc, icpc (module load intel/intel-12)

  • MPI and paralllel software

MPICH2 version 1.4 for gnu, intel-11, intel-12

OPENMPI version 1.4.4 for gnu, intel-11, intel-12

Global Arrays version 5.0 for intel-11 and MPICH2

  • Python

Python 2.4 (default)

Python 2.7 including numpy (/opt/python/python2.7)

Python 3.2 (/opt/python/python3.2)

  • FFT

FFTW3 for gnu, intel-11 and intel-12

  • Computational software (note that some software licenses are limited by group or individual)

Nwchem 6.0

Qchem 3.2

Molpro 2010

Turbomole 6.1

Crystal 09

Quantum Espresso 4.3.2

GROMACS 4.5.5

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.