[molpro-user] Installation issues when installing for a cluster with a Myrinet network

Gerald Knizia knizia at theochem.uni-stuttgart.de
Fri May 9 14:37:42 BST 2008

On Friday 09 May 2008 15:07, Evgeniy Gromov wrote:
> Many thanks for your help! I made the settings
> in my CONFIG similar to yours and managed to compile
> the code. However now I am again in troubles as
> I cannot run any test. It looks like the executable
> is dead or cannot start as the output and errout
> files are empty. 

You may need to include additional dynamic libraries either in the rpath when 
linking the executable or to the environment variable LD_LIBRARY_PATH. Both 
are ways to tell the dynamic linker where to find .so libraries.  You can 
find out which exactly need to be found by using 
	ldd molpro.exe
In the output of this command, each .so required should point to a concrete 
file on the file system with that name. You can include this command in your 
submit-script and inspect the output in order to see which are the missing 
libraries when molpro is executed by the queing engine.
In the case where some external launcher (like "parallel") is required, you 
may also need to make sure that this one can be executed (try to run it and 
see if the OS complains).

Examples for a library specification with rpath (in this case for the ACML 
math library, you will most likely need other libraries! Which that are is 
what ldd can tell you.):
   BLASLIB=-L/software/ACML-gnu64/lib/ -lacml -lacml_mv -lg2c 
Here the -L tells the static linker where to find the .lib files, and the 
Wl,-rpath tells it to embed the actual directories into the executable, so 
that the dynamic linker (which is run when the program is) can find them.
Such linker flags are specified at link time (i.e., when you build molpro)

Example for LD_LIBRARY_PATH:
   bash: export LD_LIBRARY_PATH=/software/ACML-gnu64/lib/:$LD_LIBRARY_PATH
   csh: setenv LD_LIBRARY_PATH /software/ACML-gnu64/lib/:$LD_LIBRARY_PATH
these need to be specified before molpro is run. (i.e., in some shell-script 
that is run before molpro is invoked).
Gerald Knizia

More information about the Molpro-user mailing list