[gmx-developers] Install and run Gromacs

Erik Lindahl lindahl at csb.stanford.edu
Fri May 14 11:01:02 CEST 2004


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 answer.
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.


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: text/enriched
Size: 897 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20040514/7fad07b4/attachment.bin>

More information about the gromacs.org_gmx-developers mailing list