[molpro-user] running benchmarks...

Manhui Wang wangm9 at cardiff.ac.uk
Sun Jan 31 14:47:28 GMT 2010

Hi Stefan,
   It's a known problem with benchmark job small_small3.com. It fails
with 64 processes for GA and MPI-2 versions of Molpro, while
it works with less processes(8,16,32) for both versions.  Another is
mpp_verybig_normal_mrci.com, which fails with 16(4 nodes), 32(8 nodes),
64(16nodes) processes for  GA version of Molpro, but works for MPI-2
version. Except the above two jobs, all others should work fine for both
versions with 1-64 processes.
   The mpiexec line could be set up automatically by configure.
Something like LAUNCHER="/software/intel/impi/ -n
%n %x" can be seen in bin/molpro after compilation.

Stefan Becuwe wrote:
> Hello,
> I've installed 2009.1 with
>   icc/11.1.064, ifort/11.1.064, imkl/
> which is, apart from version numbers, the same software config as
> arcca_mpi2_n* on the benchmark page.  Trying to run a simple test as
> small_small3.n64 using impi/ and Torque/PBS seems to run
> forever...
> I was wondering if you could post the mpiexec line that starts the
> benchmark jobs...
> Kind regards
> Stefan Becuwe

Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637

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