Hi,
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.
Best,
Simon
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