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, March 16 2012

March 16, 2012 2:54 pm EDT

1. Announcements
2. Tip of the Week

ANNOUNCEMENTS

Physical Chemistry Seminar Series

March 20, 2012 4:00 pm - 5:00 pm
MoSE 3201A
Prof. George Schatz, Northwestern University
Gold Nanoparticle Structures and Optical Properties

COPE Seminar Series

March 29, 2012 4:00 pm - 5:00 pm
MoSE G011
Prof. Takao Someya, University of Tokyo
Stretchable and Ultraflexible Electronics using Printed Organic Transistors

TIP OF THE WEEK

By Massimo

VASP release 5.2.12

The latest release of VASP, 5.2.12, is now available on ggate. Please refer to the VASP web page for info on the new release.

The new VASP release has been compiled with a different version of OPENMPI, so the scripts for running VASP 5.2.12 need a slight modification. Here follow sample scripts for single processor and parallel jobs on ggate. As usual these script are available under /usr/examples on ggate.

  • Single processor job
    #!/bin/bash
    #
    # script for  running a single processor VASP 5 job
    #
    #PBS -j oe
    #PBS -N vasp_example_single
    #PBS -l pmem=1900mb
    #PBS -V
    
    cd ${PBS_O_WORKDIR}
    cat ${PBS_NODEFILE}
    
    ulimit -s unlimited  # remove limit on stack size
    
    /opt/VASP/bin/vasp5.2.12_s >& VASP_job.out
    
  • Parallel job
    #!/bin/bash
    #
    # script for  running a parallel VASP 5 job
    #
    #PBS -j oe
    #PBS -N vasp_example_para
    #PBS -l nodes=16:ppn=8
    #PBS -l pmem=1900mb
    #PBS -V
    
    export LD_LIBRARY_PATH=/opt/openmpi-1.4.5_intel/lib:$LD_LIBRARY_PATH
    cd ${PBS_O_WORKDIR}
    cat ${PBS_NODEFILE}
    
    ulimit -s unlimited  # remove limit on stack size
    
    /opt/openmpi-1.4.5_intel/bin/mpirun /opt/VASP/bin/vasp5.2.12_p >& VASP_job.out 

Please note that the VASP program is available only to licensed users.

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.