Author Topic: mpi libraray  (Read 5940 times)


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mpi libraray
« on: April 24, 2008, 10:03:26 PM »
Dear All,

If I install a TURBOMOLE on a beowulf cluster with openMPI will it use this library or it will use HP-MPI which comes with TURBOMOLE. I am using TURBOMOLE 5.9. If it uses HP-MPI I would like to know if it is possible to use the MPI library installed on the cluster and what I need to do to make it work. Any help will be appreciated.

Kind regards,


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Re: mpi libraray
« Reply #1 on: April 25, 2008, 03:24:26 PM »

Turbomole 5.9 and 5.10 are using HP-MPI. It is not possible to run a binary that has been compiled with one MPI implementation (OpenMPI, HP-MPI, MPICH, LAM, Intel-MPI,  ...) within a different MPI environment (there might be some exceptions though).

But HP-MPI supports all kinds of interconnects like Infiniband, Myrinet, SMP, Quadrics, TCP/IP,... and it comes fully integrated in the default Turbomole distribution. So you do not have to install it, you do not have to license it, just use it right out of the box.

The only thing you have to take care of is that you set $HOSTS_FILE which points to a file that contains the names of the nodes where your job shall run on (and the number of machines/lines has to match your $PARNODES setting). But even that is not necessary if you are using PBS as a queuing system.