[gmx-developers] Install and run Gromacs

Li Dawei phyldw at nus.edu.sg
Fri May 14 09:53:45 CEST 2004

Dear developer:

I have installed Gromacs in a linux cluster with myrinet. 

Fellowing is the information:

Linux 7.3, kernel: 2.4.18 
MPICH 1.2.4 for mpi support 
GNU compiler 2.96 and linker.

However, when running it by "bsub -q linux_4p mpijob-gm -n 4 mpirun
./mdrun ........"
I get this error:
It seems that at least one rank invoked some MPI function before
invoking MPI_INIT. The only information that I can give is that it
was PID 3257 on host atlas11.nus.edu.sg.
It is very hard for me to understand this, since Gromacs surely will not
do this. I have searched the achive of Gromacs and MPICH and found no
Maybe it is a bug of MPICH or the compiler?
Thanks in advance.

Li, Dawei

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