A..2.2 Prerequisites

The following are required or strongly recommended for installation from source code.

  1. 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.

  2. GNU make, freely available from http://www.fsf.org and mirrors. 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.

  3. Libxml2 library and header files.

  4. 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.

  5. 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, $TMPDIR3,$\dots$. 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 A.2.5).

  6. 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 http://www.emsl.pnl.gov/docs/global and should be installed prior to compiling MOLPRO. 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.

  7. 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.

molpro@molpro.net 2018-09-21