[gmx-users] mdrun_mpi error

[David]

On Thu, 2004-06-10 at 22:16, Seonah Kim wrote:
> Hello All,
> 
> I am trying to run mdrun_mpi version under Linux box.
> My input file is 
> 
> #!/bin/csh -f
> 
> lamboot host.list
> 
> mpirun -np 2 /scr_2/kim/lib/bin/mdrun_mpi -s topol.tpr -o villin_mpi.trr -c 
> villin_mpi.gro -g villin_mpi.log -e villin_mpi.edr      
> 
> lamhalt
> 
> and also my host.list file is
> 
> arwen10 cpu=2
> 
> arwen10 is the name of your machine.
> 
> 
> When I submit my script, I have some error message as follows,
> 
> LAM 7.0.4/MPI 2 C++/ROMIO - Indiana University
> 
> /scr_2/kim/lib/bin/mdrun_mpi: error while loading shared libraries: libXm.so.3: 
> cannot open shared object file: No such file or directory
> /scr_2/kim/lib/bin/mdrun_mpi: error while loading shared libraries: libXm.so.3: 
> cannot open shared object file: No such file or directory
> -----------------------------------------------------------------------------
> 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.
> -----------------------------------------------------------------------------
> 
> LAM 7.0.4/MPI 2 C++/ROMIO - Indiana University
> 
> Why gromacs couldn't find mdrun_mpi file? I think I installed mpi version 
> without any error and serial version works fine.


you need to install Motif on your compute node, or compile gromacs
without motif support.

> 
> Any suggestions will be helpful for me....
> Thanks.
> 
> Seonah Kim
> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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