[gmx-developers] Install and run Gromacs

Li Dawei phyldw at nus.edu.sg
Sat May 15 02:36:03 CEST 2004

Hi, Dear Erik:
The cluster is maintained by our computer center. Other mpi programs run
OK, including MOIL, CFD. I have also succeed in running a non-mpi
This is the reason that confused me. The guys in computer center have no
idea, neighter. I have found one same report in this user list, which
receive no answer. 
Any suggest?

-----Original Message-----
From: gmx-developers-bounces at gromacs.org
[mailto:gmx-developers-bounces at gromacs.org] On Behalf Of Erik Lindahl
Sent: Friday, May 14, 2004 5:01 PM
To: Discussion list for GROMACS development
Subject: Re: [gmx-developers] Install and run Gromacs


On May 14, 2004, at 9:53 AM, Li Dawei wrote: 

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

No, I'm pretty sure this isn't a bug in Gromacs. Try and test some
trivial example MPI program (there is for instance one to calculate PI
in the MPICH distribution) and see if that works first, and make sure
that the non-parallel version of Gromacs works too. 



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