Installing Ultrascan on a 64-bit AMD Opteron Cluster running CentOS 5 Linux
UltraScan "attempts to be a comprehensive data analysis tool for the hydrodynamic studies of macromolecules and macromolecular assemblies with analytical ultracentrifugation experiments."
Sounds like fun. Let's install it. Get the tarball, ignore the part of the site which uses frames and extract in a sensible place, such as /usr/local/src/ULTRASCAN (
tar xvf ultrascan-9.9-888-qt-3.3.8-ix86-linux.tar.gz).
Now things get slightly different. There are good MPI Build Notes. but ever machine is different. Lucky us, we already have QWT installed, so from the appopriate directory (
/usr/local/src/ULTRASCAN/ultrascan-mpi), we can copy some directories over (
rsync -ai lib/* /usr/local/qwt/4.2.0/lib,
rsync -ai include/* /usr/local/qwt/4.2.0/include/) and checkout ultrascan from svn (
svn co svn://bcf.uthscsa.edu/ultrascan/trunk ultrascan.
Then run the revision script (code>cd develop,
sh revision.sh); it needs to be run twice as first time it creates a file it needs for the second run.
Then load the appopriate gcc module. We've discovered it doesn't like pgi so use
module load openmpi-gcc/1.3.3), move to the right directory for this build (
cd us_fe_nnls_t_mpi, yeah, you'll remember that), run
qmake and edit the Makefile to include -DUSE_MPI to CFLAGS and CXXFLAGS.
Finally, you're ready for an install. Make the appropriate directory (
mkdir -p /usr/local/ultrascan/mpi), and run the makefile (
make -j4 CC=mpicc CXX=mpicxx LINK=mpicxx QWTDIR=/usr/local/qwt/4.2.0 ULTRASCAN=/usr/local/ultrascan/mpi) and create the modulefile.