[gmx-developers] Question about parallel computing

[Mark Abraham]

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.

Mark