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