[gmx-users] GROMACS 4.5.1 and MPI

simon sham ssham44 at yahoo.com
Thu Sep 23 17:58:42 CEST 2010

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.



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