AMBER Archive (2009)

Subject: RE: [AMBER] reg.parallel.run error

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sat Jan 24 2009 - 00:05:50 CST

Hi Balaji

>
> but at the end it is giving a message in the terminal
> --------------------------------------------------------------------------
> --
> It seems that [at least] one of the
> processes that was started with
> mpirun did not invoke MPI_INIT before
> quitting (it is possible that
> more than one process did not invoke
> MPI_INIT -- mpirun was only
> notified of the first one, which was on
> node n0).
>
>
>
> mpirun can *only* be used with MPI
> programs (i.e., programs that
> invoke MPI_INIT and MPI_FINALIZE). You
> can use the "lamexec" program
> to run non-MPI programs over the
> lambooted nodes.
> --------------------------------------------------------------------------
> ---but the run was complete !

This looks to me like you are trying to run the serial version of sander
using mpirun. Are you using sander.MPI as the executable?

If you are then please post the exact list of commands you use, the input
file and all output, error and log files.

All the best
Ross

/\
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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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