[Beowulf] qsub script and input files

[Bogdan Costescu]

On Tue, 16 Aug 2005, decon brody wrote:

> c29b2_xxlarge_mpi < inputfile.inp

You don't specify, but based on the name of the executable I think 
that you are trying to run CHARMM.

> if I wanted to run it with mpirun and I do this:
> 
> mpirun c29b2_xxlarge_mpi < inputfile.inp
> 
> this of course doesn't work.

This is most likely a problem of the current LAM/MPI 7.1.x which
should be fixed in the current beta which will eventually become
7.1.2. It's a matter of redirection of stdin which doesn't work
properly; it works fine with the slightly older LAM/MPI 7.0.x (I use
7.0.3 with CHARMM).

This information exists in both the CHARMM forum and the LAM/MPI 
mailing lists archives. Usage of a web search engine would have given 
you the answer much sooner...

-- 
Bogdan Costescu

IWR - Interdisziplinaeres Zentrum fuer Wissenschaftliches Rechnen
Universitaet Heidelberg, INF 368, D-69120 Heidelberg, GERMANY
Telephone: +49 6221 54 8869, Telefax: +49 6221 54 8868
E-mail: Bogdan.Costescu at IWR.Uni-Heidelberg.De