[gmx-users] mdrun using mpirun

jianzou zouj01 at mails.tsinghua.edu.cn
Wed Nov 3 04:49:47 CET 2004


I'm a newbie for running gromacs.

Now I'm in trouble when I try to run gromacs in parallel on a 2-Xeon 
computer running SuSE 9.1.

I've installed lam & lam-devel v7.0.4-26, fftw & fftw-devel & fftw-mpi & 
fftw-mpi-devel v2.1.3-1102, all from YaST.
First I compiled a normal gromacs, as ./configure; make; make install; make 
Then I compiled an MPI version of mdrun, as 
./configure --enable-mpi --program-suffix=_mpi; make mdrun; make 
install-mdrun; make links.

When I try the example the mixture of water and methanol in .../tutor/mixed 
as a test, I failed. (I ran this example successfully under a normal version 
of gromacs)
the commands I use are (in the working dir)
> echo bhost
> lamboot -v bhost
> grompp -np 2
> mpirun -np 2 mdrun_mpi -- -v

the error message is
One of the processes started by mpirun has exited with a nonzero exit
code.  This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 22459 failed on node n0 ( due to signal 11.

Did I miss something or misuse some option?

Thanks in advance.


Jian Zou

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