Quantum Espresso on Seawulf (Version1.1 April-12-2008)


Installation

On Seawulf cluster, Quantum Espresso package  (version 3.2.3) is installed under /usr/local/espresso/ .
/usr/local/espresso/bin/  directory contains link to all QE programs.
Add it to you PATH so that you can excute QE programs directly.

/usr/local/espresso/Doc contains the documents for QE code.
/usr/local/espresso/atomic_doc  contains the document and examples for pseudo-potential generation code ld1.x .
/usr/local/espresso/pseudo contains some pseudo-potentials which are needed to run the examples.
/usr/local/espresso/examples contains the official example files.

Quantum Espresso runs on single CPU or multipule CPUs (using OpenMPI).

Running QE
 
To submit job on single CPU, use pbs script like the following
    #PBS -N silicon
    #PBS -l nodes=1:ppn=1
    LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/pkg/intel/fce/10.1.012/lib:/usr/local/pkg/iopenmpi-1.2.5/lib"
    export LD_LIBRARY_PATH
    export LD_LIBRARY_PATH 
    cd /nfs/user01/xshen/espresso/
    pw.x < si.scf.cg.in > si.scf.cg.out

To run job on multipule CPUs, specify the number of the CPUs and the number  of processes:
    #PBS -N silicon
    #PBS -l nodes=4:ppn=1
    LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/pkg/intel/fce/10.1.012/lib:/usr/local/pkg/iopenmpi-1.2.5/lib"
    export LD_LIBRARY_PATH
    cd /nfs/user01/xshen/espresso/
    mpirun -np 4 pw.x < si.scf.cg.in > si.scf.cg.out

Some QE programs cannot run on multipule CPUs, including some postprocessing programs and other tools. If you have problem, try to run the program on single CPU.


Tutorials

Mit OpenCouse. Materials Science and Engineering, 3.320 Atomistic Computer Modeling of Materials, Spring 2005, by Prof. G. Ceder and Prof. N. Marzari. Please look at the materials for Lab 2 and Lab 3.
Vlab Tutorial from Virtual Laboratory for Earth and Planetary Materials, University of Minnesota.  The lecture notes from 05/28 are relevant.
Official Website of Quantum Espresso http://www.pwscf.org.


Tips

(1) There is a typo in the INPUT_PW of 3.2.3 version. The "press_cov_thr" should be "press_conv_thr". It is corrected in 4.0cvs version.