The distribution of MOLPRO consists of a base compressed tar archive with a file name of the form molpro.2000.4 .tar.gz, together, possibly, with one or more module archives with file names of the form molpro.module.2000.4 .tar.gz. The modules contain code which is not generally distributed, or features which are not always required to install the code. Examples of the former include the program developers' kit (module=develop), code for massively-parallel processors (module=mpp), integral-direct functionality (module=direct), and the local correlation methods (module=local); examples of the latter include the documentation (module=doc) and the benchmark suite (module=bench). The archives can be unpacked using gunzip and tar. It is essential that the base archive is unpacked first, and advisable that any modules are unpacked before further installation.
There may also be a number of patch files available and recommended for use. After unpacking the distribution and any modules, all currently-available patches should be applied as described later. Note that patches can be applied or removed before or after initial installation, but it is usually advisable to patch first. All module files should be unpacked before any patches are applied, otherwise chaos will result.
Having set up the distribution in this way, identify the root directory which was created (normally molpro2000.4 ). In the following description, all directories are given relative to this root. Having changed to the root directory, you should check that the directory containg the fortran compiler you want to use is in your PATH (see special notes below for Linux!). Then run the command
./configure
which creates the files CONFIG and CONFIG_FRONT. These files contain machine-dependent parameters, such as compiler options. CONFIG_FRONT is normally identical to CONFIG, but in cross-compilation situations (e.g., Cray T3D) CONFIG_FRONT contains the parameters appropriate for the front-end machine. Normally CONFIG will not need changing, but you should at the least examine it, and change any configuration parameters which you deem necessary. For further information, see any comments in the CONFIG file.
The configure procedure may be given command line options, and, normally, additionally prompts for a number of parameters:
A special situation arises if 64-bit integers are in use (-i8), since on many platforms the system BLAS and LAPACK libraries only supports 32-bit integer arguments. In such cases (e.g., HP, IBM, SGI, SUN) either 0 or 4 can be given for the blas level. BLAS=0 should always work and means that the MOLPRO Fortran BLAS routines are used. On some platforms (IBM, SGI, SUN) BLAS=4 will give better performance; in this case some 32-bit blas routines be used from the system library (these are then called from wrapper routines, which convert 64 to 32-bit integer arguments). No system LAPACK Library must be used together with BLAS=4.
Note: BLAS=4 does presently not work under HP-UX 11.0 (compiler problem!)
The latter two parameters are relevant only if the documentation is also going to be installed from this directory (see below).
The following command-line options are recognized by configure.
After configuration, the remainder of the installation is accomplished using the unix make command. The makefiles have been constructed as far as possible to work correctly with make on all supported architectures. However, in case of difficulties, the freely available GNU make can be used. On Digital Unix systems, GNU make is required. Everything needed to make a functioning program together with all ancillary files is carried out by default. The program can then be accessed by making sure the bin/ directory is included in the PATH and issuing the command molpro. You will probably want to review the contents of the file bin/molpro.rc, paying particular attention to the destinations of permanent files, and the choice of scratch directories.
At this stage, it is essential to check that the program has compiled correctly. The makefile target test (i.e., command make test) will do this using the full suite of test jobs, and although this takes a significantly long time, it should always be done when porting for the first time. A much faster test, which checks the main routes through the program, can be done using make quicktest.
Although the program can be used in situ, it is usually convenient to copy only those files needed at run time into appropriate installation directories; the complete source tree can then be archived and deleted. To install the program in this way, do make install.
When the program has been verified and/or installed, the command make clean can be used to remove compilation logs. make veryclean will remove all binary and object files, retaining only those files included in the original distribution; it is usually recommended that this is not done, as it implies that to apply future updates and bug fixes, the whole program will have to be recompiled.
P.J. Knowles and H.-J. Werner