The following are required or strongly recommended for installation
from source code.
- A Fortran 2003 compiler. On HPC systems the latest vendor-supplied
compiler should be used. The program is regularly tested with recent
versions of GNU and Intel Fortran compilers.
- GNU make, freely available from
GNU make must be used; most system-standard makes do not work. In
order to avoid the use of a wrong make, it may be useful to set an
alias, e.g., alias make='gmake -s'. A recent version of GNU
make is required, 3.80 or above.
- Libxml2 library and header files.
- About 10GB disk space (strongly system-dependent; more with
large-blocksize file systems, and where binary files are large) during
compilation. Typically 100Mb is needed for the finally installed
program. Large calculations will require larger amounts of disk space.
- One or more large scratch file systems, each containing a directory that
users may write on. There are parts of the program in which demanding
I/O is performed simultaneously on two different files, and it is
therefore helpful to provide at least two filesystems on different
physical disks if other solutions, such as striping, are not available.
The directory names should be stored in the environment variables
$TMPDIR, $TMPDIR2, $TMPDIR3,.
These variables should be set before the program is installed
(preferably in .profile or .cshrc), since at some stages the
installation procedures will check for them (cf. section
- If the program is to be built for parallel execution then the Global Arrays
toolkit or the MPI-2 library is needed. For building MOLPRO with the
Global Arrays toolkit, we recommend the latest stable version (although earlier
versions may also work). This is available from
and should be installed prior to
For building MOLPRO with the MPI-2 library, we recommend to
use the built-in MPI-2 library, which may have advantages of optimization
on some platforms. If there is no built-in one on the platform,
a fresh MPI-2 library ( e.g.: MPICH2, see http://http://www.mpich.org/
) should be installed prior to compiling MOLPRO.
Many MPI-2 libraries, including Intel MPI, Bull MPI, MPICH2, and Open MPI, have been tested,
and others untested could also work.
- The source distribution of MOLPRO, which consists of a compressed tar
archive with a file name of the form molpro.2015.1.tar.gz. The
archive can be unpacked using gunzip and tar.