Correaa: first edition

2008-09-23T00:32:40Z

first edition

← Older revision		Revision as of 00:32, 23 September 2008
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	In this document, we describe how to compile QBOX program on wcr.stanford.edu (Linux parallel cluster). We then give an example of how to use QBOX to compute the bulk modulus of Au.		In this document, we describe how to compile QBOX program on wcr.stanford.edu (Linux parallel cluster). We then give an example of how to use QBOX to compute the bulk modulus of Au.


			First step is to get the source code from [http://fpmd.ucdavis.edu/software/qbox/download.htm Qbox download page] and decompress it.

			wget http://fpmd.ucdavis.edu/software/qbox/qbox-1.45.0.tgz
			tar -zxvf qbox-1.45.0.tgz

			and

			cd qbox-1.45.0/src

			Based on the [http://eslab.ucdavis.edu/software/qbox/build.htm Qbox build instructions page] we will give some additional details. The difficult part of the installation is to correctly build the dependence libraries.
			In particular

			# BLACS http://www.netlib.org/blacs
			# ScaLAPACK http://www.netlib.org/scalapack
			# FFTW 2.1.5 http://www.fftw.org
			# Apache Xerces-C http://xerces.apache.org/xerces-c

			these libraries will have to be installed in your local directory. To achieve this I use to create a directory called usr where libraries and header files will stay:

			mk $HOME/usr

			I also use to download software package at ~/soft. This will make easier to establish absolute compilation paths for BLACS and Scalapack which have a non-standard installation procedure.

			mk $HOME/soft

			I will assume that

			# BLAS (or ATLAS) http://www.netlib.org or http://math-atlas.sourceforge.net
			# LAPACK http://www.netlib.org/lapack

			are installed system wide already (as they are currently in wcr.stanford).

			The easiest library to install is FFTW 2.1.5 (FFTW3 is available but to the best of my knowledge incompatible with FFTW2). Simple download it from the [http://www.fftw.org/download.html FFTW download page] and decompress it:

			cd ~/soft
			wget http://www.fftw.org/fftw-2.1.5.tar.gz
			tar -zxvf fftw-2.1.5.tar.gz
			cd fftw-2.1.5

			The we do the configure and make install procedure, also indicating that we want a private installation in our ~/usr directory

			./configure --prefix=$HOME/usr
			make
			make install

			This will install the FFTW2 libraries in ~/usr/include and ~/usr/lib.

			Next download and untar BLACS from [http://www.netlib.org/blacs/BLACS/Papers.html BLACS papers page]:

			cd ~/soft
			wget http://www.netlib.org/blacs/mpiblacs.tgz
			tar -zxvf mpiblacs.tgz
			cd BLACS

			We have to have our own version of a file called Bmake.inc in the ~/soft/BLACS directory. The following file will serve a [[media: BLACS_Bmake.inc BLACS/Bmake.inc]]

Correaa: initial edit

2008-09-23T00:00:49Z

initial edit

New page

In this document, we describe how to compile QBOX program on wcr.stanford.edu (Linux parallel cluster). We then give an example of how to use QBOX to compute the bulk modulus of Au.

How to compie Qbox - Revision history

Correaa: first edition

Correaa: initial edit