[molpro-user] molpro + GA + scalapack?

Andy May MayAJ1 at cardiff.ac.uk
Fri Jul 30 08:50:52 BST 2010


I don't think this relates to the Intel compiler versions (11.x), since
the compilers don't ship with MPI wrappers. This appears instead related
to the version of Intel MPI installed, for 3.2 this is the link information:

~]$ mpiicc -link_info
icc -I/software/intel/impi/
-L/software/intel/impi/ -Xlinker --enable-new-dtags
-Xlinker -rpath -Xlinker $libdir -Xlinker -rpath -Xlinker
/opt/intel/mpi-rt/3.2 -lmpi -lmpiif -lmpigi -lrt -lpthread -ldl
~]$ mpigcc -link_info
gcc -I/software/intel/impi/
-L/software/intel/impi/ -Xlinker --enable-new-dtags
-Xlinker -rpath -Xlinker $libdir -Xlinker -rpath -Xlinker
/opt/intel/mpi-rt/3.2 -lmpi -lmpigf -lmpigi -lrt -lpthread -ldl

and 'lmpigf' is only present in the mpigcc case, not the mpiicc case. As
you point out, when using Intel MPI 4.0 the link options for mpiicc also
includes lmpigf:

 ~]$ mpiicc -link_info
icc -ldl -ldl -ldl -ldl -I/software/intel/mpi/
-L/software/intel/mpi/ -Xlinker --enable-new-dtags
-Xlinker -rpath -Xlinker /software/intel/mpi/
-Xlinker -rpath -Xlinker /opt/intel/mpi-rt/4.0.0 -lmpi -lmpigf -lmpigi
-lpthread -lpthread -lpthread -lpthread -lrt

which is pretty annoying. But actually it is the removal of 'lmpiif' for
mpiicc which causes Molpro's configure script to trip up.

In terms of building Molpro though, there is nothing to worry about
since the settings for intel-mpi-gfortran and intel-mpi-ifort are the
same, so you can just ignore the fact configure prints intel-mpi-gfortran.

Best wishes,


On 30/07/10 07:46, Stefan Becuwe wrote:
> Hi Andy,
>> For Molpro with GA and MPI, you should build a TCGMSG-MPI version of the
>> library, ie. USE_MPI=y.
> Thanks for clarifying this!
>> The configure script has selected intel-mpi-gfortran because it has
>> found MPILIB variable to contain 'lmpigf'. The value of MPILIB is
>> determined by searching through PATH for mpi* compilers and running
>> -link_info etc. to try and get the linking options. Probably you have
>> mpicc before mpiicc in PATH, try setting PATH to ensure the mpiicc
>> appears before other mpi compilers.
> Intel's mpi* wrapper scripts contain the following line:
> which adds mpigf and mpigi, AFTER Intel's default mpi.
> "MPI_OTHERLIBS      - Other libraries needed in order to link"
> mpiif, which is looked for by configure to generate "intel-mpi-ifort", is 
> never generated by Intel's mpi* (version 11.x, don't know about other 
> versions)...
> Regards
> Stefan
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