[gmx-users] MPI

simon sham ssham44 at yahoo.com
Fri Sep 24 21:15:34 CEST 2010

This is the same email that I'd sent yesterday but has not got posted?
I have some questions about installation of GROMACS with MPI.
Our system administrator
has installed the 4.5.1 version in our system. When I tested the
software with "openmpi/openmpi-1.3.3-gcc/bin/mpirun" with mdrun_mpi, I
got all sorts of error message such as
"opt/apps/gromacs/gromacs-4.5.1-mpi/bin/mdrun_mpi: Symbol
`ompi_mpi_byte' has different size in shared object, consider
re-linking", and many others.

My questions:
1. When I prepare my system for simulations, do I have to consistently use *_mpi functions in gromacs_4.5.1_mpi directory?
2. Are there any details that I need to pay attention when I configure the software with openmpi?

Thanks for your help in advance.


Simon Sham

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