[molpro-user] parallel molpro and PBSPro on more than 1 node

Ulrike Nitzsche U.Nitzsche at ifw-dresden.de
Fri Sep 9 14:45:06 BST 2011

I'm asking for help in the following situation:

We would like to use molpro (2010.1pl23) on a cluster running
PBSPro_10.4.5.110853. The connections are done over infiniband.

Usually we use the openmpi implementation for parallel computing without
any problem. I tried to compile molpro both with openmpi-1.4.3 and the 
beta version openmpi-1.5.4 as well. In both cases the error reported in
this post:


and an unexpected "eating of memory" for the parallel benchmarks is
observed when jobs run on more than 1 node.
As suggested I tried the compilation with mvapich2 (again with stable 1.6
and the beta 1.7rc1) and an interactive mpiexec of the jobs is running fine -
no finalizing problem, no memory problem.
But: mvapich2 is only running up to PBSPro version 7 (that's the state more
than 5 years ago). Of course I asked for help at the mpiexec mailing list
and at PBSPro too. Up to now without any hints. Therefore I asked here on the
application mailing list:

1. Is there any report about running molpro with openmpi and infiniband on
   more than 1 node? If not - are there any ideas about the internal problems?
2. Is there any report about molpro with mvapich2 and PBSPro version 8 and
   above using the select-syntax to submit a job?
3. Any other ideas how to get molpro running in parallel on several hosts
   under the control of PBSPro?

Thanks in advance for your help,
Ulrike Nitzsche

Ulrike Nitzsche           | email: u.nitzsche at ifw-dresden.de
                          | phone: +49-351-4659-463

Standards are wonderful. Everyone should have one! 

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