Re: [ESPResSo] mpirun doesn't work for parallel

[Axel Arnold]

On Di, März 24, 2009 03:20, Ahmad A. J. Agung wrote:
> Dear all,
>
> We want run ESPResSo in parallel using MPICH. We install ESPResSo in a
> master node and 3 execution nodes (8 processor/node) respectively with the
> same configuration. Attached is the config.log of our installation.
> But when we run the command for parallel execution, we get the following
> error. Below I describe the error when we try 3 different execution
> command:
>
> 1. address@hidden:~> mpirun -stats cl1n001,cl1n003,cl1n004 24
> /usr/local/espresso/Espresso_mpi /agung1/dna12b.tcl
> MPI: cl1n001: 0x3944000049b980d0: 0: Script directory:
> /usr/local/espresso_mpi/share/espresso/scripts
> MPI: could not run executable (case #4)
>
> address@hidden:~> mpirun -stats cl1n001,cl1n003,cl1n004 24
> /usr/local/espresso/Espresso_mpi /agung1/dna12b.tcl 24
> MPI: cl1n001: 0x3944000049b980d3: 0: Script directory:
> /usr/local/espresso_mpi/share/espresso/scripts
> MPI: could not run executable (case #4)
>
> address@hidden:~> /usr/local/espresso/Espresso_mpi /agung1/dna12b.tcl
> 24
> by the third command, ESPResSo execute the tcl script only in master node,
> not in the other 3 execution nodes as we hope.
>
> Would anyone help us how to solve our problem? Is it might wrong in
> configuration or execution command?
>
> Thank you,
> Agung

Hi!

>From example 3 I guess that /usr/local/espresso/Espresso_mpi is actually a
link to <installdir>/bin/Espresso, which is a script that contains already
a simple mpirun command for Espresso. Therefore, you cannot execute it
using mpirun. If you need to run mpirun manually (for example to specify
the execution nodes), you need to execute Espresso_bin directly and set an
environment variable before, namely ESPRESSO_SCRIPTS. Look at the script
(/usr/local/espresso/Espresso_mpi probably) to see what you actually need
to export.

Apart from that I am also not quite sure about your
mpi invocations for MPICH in examples 1&2. I would expect something like
"mpirun -np 24 -machinefile <file> <path-to>/Espresso_bin <script>", where
file is a file containing the names of your execution nodes.

Axel