Re: AMBER: problems with running sander in parallel on linux

From: David E. Konerding DSD staff <dekonerding.lbl.gov>
Date: Tue, 15 Feb 2005 12:48:50 -0800

Piotr Cieplak wrote:

>Dear All
>I compiled mpi sander on my linux box using ifort intel compiler
>(under most recent mpi/mpd).
>When I tried to run it (in this case on 2 processors) I got the following error message:
>
>sander: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory
>sander: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory
>
>
>

I see you are using MPD job starting daemon with MPICH-2. The MPD job
daemon starts
jobs on remote nodes with a minimal environment. One solution,
mentioned by others, is to add the libimf.so directory to
/etc/ld.so.conf, and run ldconfig, on all machines.

The solution is to add some env vars at the command line when you start
sander with mpirun; see:

http://amber.ch.ic.ac.uk/archive/200404/0353.html

for an example. It was badly documented in the MPICH manual how to use
this before;
I thought MPD in MPICH-2 was better, but I haven't had the time to try it.

Dave
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Feb 15 2005 - 20:53:00 PST
Custom Search