[gmx-users] mdrun_mpi error

[Seonah Kim]

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.

Any suggestions will be helpful for me....
Thanks.

Seonah Kim