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 4 2012

May 4, 2012 7:09 pm EDT

1. Announcements
2. Tip of the Week

ANNOUNCEMENTS

New software Available on Ggate

Following ggate upgrade, some of the computational software has been upgraded and new packages installed. Here follow a list of the software currently available on ggate. Note that some packages have special licenses restricted to individuals or research groups.

  • Dmol
  • Crystal09
  • Dalton 2011
  • Dftb+ 1.2
  • Quantum Espresso 4.3.1
  • Gamess
  • Gromacs 4.5.4
  • Molpro 2010
  • NWChem 6.1
  • Qchem 3.2.2
  • Turbomole 6.4
  • VASP 5.2.12

TIP OF THE WEEK

By Massimo

Compiling MPI programs on Ggate

There are several options for compiling MPI programs on Ggate:

  • MPI version part of Scyld Clusterware. Several MPI versions come bundles with the Scyld Clusterware software. There are versions for both the GNU and Intel compiler suites. These MPI version are accessible using the module facility:

- MPICH2 1.4: module load mpich2/gnu  or module load mpich2/intel

- MVAPICH2 1.7 module load mvapich2/gnu or module load mvapich2/intel

- OPENMPI 1.5.4 module load openmpi/gnu or module load openmpi/intel

  • OPEMPI 1.4.5 for Intel compiler. This version of OPENMPI does not come bundled with Scyld Clusterware. To use it set the following shell variables:
    export PATH=/opt/openmpi-1.4.5_intel/bin:${PATH}
    export LD_LIBRARY_PATH=/opt/openmpi-1.4.5_intel/lib:${LD_LIBRARY_PATH}
    

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.