Building MOLPRO
initio calculations, developed at the University of Birmingham, and
designed and maintained by H.J. Werner and P. J. Knowles. It consists
of ab initio Fortran 90 programs for molecular electronic structure
calculations. See the MOLPRO website for more information.
configure it, and then build and test it. These steps, and any known
limitations, are described in the sections below.
MOLPRO source from the MOLPRO
website. We have built and tested version 2002.8.
There is an RPM available with Opteron-specific ATLAS, BLAS, and LAPACK
libraries. It contains a 32-bit executable.
Serial build
When doing a serial build, pass to configure your choice of
integer size (-i4 or -i8) and your compiler choice
(PathScale -path):
./configure -i8 -path
If you do not select an integer size, 64-bit will be used. If you
do not select a compiler, the Intel compiler will be used for
32-bit and the Portland compiler for 64-bit.
NOTE: The PathScale compiler is currently only available for 64-bit
builds.
Parallel build
With the PathScale compiler, use version 3.4 beta of global arrays ga-3-4b.tgz, downloadable from the PNL
website and build global arrays using:
make TARGET=LINUX64 FC=pathf90
The default is Atlas BLAS atlas3.6.0_Linux_HAMMER64SSE2_2.tar.gz for 64-bit.
You can find more details and information about building MOLPRO at the MOLPRO website.
We recommend you record what steps you took, along with their output,
in case of problems. You can include this in your email to support.
Here is an example of changing a make command to record the output in a
text file:
make foo 2>&1 | tee make-foo-log.txt
If you have any comments or suggestions about additions to these
pages, please contact support@pathscale.com.