[gmx-developers] Question about parallel computing

Mark Abraham Mark.Abraham at anu.edu.au
Fri Dec 15 03:46:50 CET 2006

张倩 wrote:
> Hi
>    I have the question about how to run GROMACS in parallel.
>    I use the GROMACS3.3.1 , FFTW3.0.1 and MPICH1.2.7 on ROCKS 4.1.
>    I have compiled the GROMACS like this:
>       ./configure --enable-mpi --disable-nice
>       make
>      make install
>    And it can works well with less than 5 computing nodes,when using 
> more than 5 computing nodes,
> some of the computing nodes will run all the while, and I have to 
> kill the processes by myself.
>   How can  I solve the problem?

Broadly speaking, use LAM wherever possible. Otherwise, searching the 
GROMACS mailing list archive using the link available on the web page 
might turn up some useful ideas.


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