Building MOLPRO

MOLPRO is a software package used for accurate quantum chemical ab
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.
Steps to building
To build MOLPRO, you will need to download the source,
configure it, and then build and test it. These steps, and any known
limitations, are described in the sections below.
Downloading MOLPRO
Building MOLPRO
Known limitations

Downloading MOLPRO
You can download the
MOLPRO source from the MOLPRO
website. We have built and tested version 2002.8.

Building MOLPRO
These Opteron build instructions are based on those found on the MOLPRO website.

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
BLAS
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.

Known limitations
There are no known limitations.

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.

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