[gmx-users] GROMACS with MPICH on Sun Cluster

David van der Spoel spoel at xray.bmc.uu.se
Thu Jun 8 16:55:15 CEST 2006

Alok wrote:
> I tried mpirun mdrun_mpi -h but I got same error message
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
> p0_29243:  p4_error: : 0
> Thanks for your kind attention.
Apart from upgrading to FFTW3 and GROMACS 3.3.1, you could try

ldd `which mdrun` to check which libraries are being used. Maybe you are 
mixing different MPI libraries (i.e. compile with one, run with another).

You can also compile by
make distclean
make CFLAGS=-g install

in order to be able to debug

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://folding.bmc.uu.se

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