Lubos -
If you really need this, for pmemd just edit get_cmdline.f90 to
include -execer_id as something that is filtered out in the mpi code. First
grep for "-np", see what is done to filter it out, and do the same thing
for -execer_id. You can do the same thing in sander; the relevant code is
in mdfil.f.
Regards - Bob
----- Original Message -----
From: "Lubos Vrbka" <shnek.tiscali.cz>
To: <amber.scripps.edu>
Sent: Saturday, April 10, 2004 12:50 PM
Subject: AMBER: amber/pmemd with mpiexec
> hi guys,
>
> is anyone using amber with mpich, PBS queuing system and mpiexec?
>
> it seems for me that mpiexec is adding one parameter to the end of
> command line and sander/pmemd thinks that this parameter (-execer_id)
> belongs to its own parameters and immediately exits with error (unknown
> flag).
>
> is there any way how to avoid this / force sander/pmemd to ignore
> unknown flags on command line?
>
> is it possible that this is just misconfiguration on my side? (i can see
> these problems on sander7 with mpich 1.2.5 and mpiexec 0.74 and on pmemd
> 3.1 with mpich 1.2.5.2 and mpiexec 0.75). shmem versions work fine.
> there is also no problem when mpirun is used.
>
> i'd like to use mpiexec mainly because it allows for more transparent
> handling of jobs in the pbs queuing system...
>
> regards,
>
> --
> Lubos
> _._"
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Received on Sat Apr 10 2004 - 18:53:00 PDT
