A..3.4 Configuration of multiple executables in the same MOLPRO tree

On Linux systems, it may be desirable to have optimized versions for different hardware architectures, like p3, p4, athlon or x86_64 (see section A.3.3). Provided the compiler options are the same (i.e. neither p4, nor athlon specific), the different versions differ only by the use of specific BLAS libraries. It is then possible to install different executables for each case in the same MOLPRO tree, without the need to recompile the program. To do so, one first needs to run configure for each case, and specify the appropriate libraries when configure prompts for them. These library paths are all stored in the file CONFIG, generated by configure. Subsequently,

make ARCH=procname

will link the desired version, where procname can be p3, p4, or athlon. This will generate the executable molpros_2006_0_i4_procname.exe. If the ARCH option is not given, the last one configured will be generated.

In addition, a file molpros_2006_0_i4_procname.rc will be generated for each case, which defines the running environment and may also contain system dependent tuning parameters (see section A.3.7). A specific executable can then be requested using

molpro -rcfile molpros_2006_0_i4_procname.rc input

More conveniently, one can set the Unix environment variable MOLPRO_RCFILE to
molpros_2006_0_i4_procname.rc and then simply use molpro without an option. The recommended mechanism is to set the environment variable MOLPRO_RCFILE in the default environment (.cshrc, .profile) as appropriate on a given machine.

Similarly, different MPP version can also be installed in one MOLPRO tree (but the tree for parallel and serial versions must be distinct!). In this case, one can run configure for tcgmsg, mpi, and/or myrinet (and in addition with -p3, -p4, and/or -athlon), and then link using

make MPPLIB=libname

where libname can be tcgmsg, mpi, or myrinet. The ARCH and MPPLIB options can be combined, e.g.,

make MPPLIB=libname ARCH=procname

and this will generate the executable molprop_2006_0_i4_procname_libname.exe and the default file molprop_2006_0_i4_procname_libname.rc.

As described above, the different executables can then be chosen on a specific machine by setting the environment variable MOLPRO_RCFILE to molprop_2006_0_i4_procname_libname.rc.

Note that if MOLPRO_RCFILE is not set, molpro.rc will be used by default, which will correspond to the last molprop_2006_0_i4_procname_libname.rc generated.