Building Qbox on BlueGene/Q

[fgygi]

This post describes the steps used to build Qbox on the Argonne National Laboratory BlueGene/Q computer (Mira).
The following assumptions are made:
- the bash shell is used
- the BLAS, FFTW2, LAPACK, SCALAPACK libraries are available in /soft/libraries/alcf/current/xl. This may have to be modified on another BG/Q installation.

1) Building the Xerces-C library
Choose a directory to build the library. In the following, we build the library in $HOME/software/xerces.

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$ mkdir -p $HOME/software/xerces
$ cd $HOME/software/xerces

Get a copy of the Xerces-C 2.8.0 library from apache.org:

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$ wget http://www.apache.org/dist/xerces/c/2/sources/xerces-c-src_2_8_0.tar.gz

Untar the Xerces-C source tar file

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$ tar zxf xerces-c-src_2_8_0.tar.gz

Go to the xerces-c-src_2_8_0 directory and define the XERCESCROOT environment variable to be that location

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$ cd xerces-c-src_2_8_0
$ export XERCESCROOT=$PWD

Go to the src/xercesc directory, run the runConfigure script and make

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$ cd src/xercesc
$ ./runConfigure -p linux -c bgxlc -x bgxlC -n fileonly -r none -s
$ make

The library is now available in $HOME/software/xerces/xerces-c-src_2_8_0/lib/libxerces-c.a.

2) Building Qbox
Get the Qbox distribution tar file and the bgp-omp.mk makefile in $HOME/qb/

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    $ mkdir $HOME/qb
$ cd $HOME/qb
$ wget http://fpmd.ucdavis.edu/software/qbox/qbox-1.58.0.tgz
$ tar zxf qbox-1.58.0.tgz
$ cd src
$ wget http://eslab.ucdavis.edu/software/qbox/makefiles/bgq-omp.mk

Define the TARGET environment variable as bgp-omp (note: do not include ".mk" in the TARGET string) and build

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$ export TARGET=bgp-omp
$ make

The Qbox executable is $HOME/qb/qbox-1.58.0/src/qb.