Re: [ESPResSo-users] running on cluster

[Stefan Kesselheim]

Dear guozhicheng222,

On 11/27/2013 06:55 AM, guozhicheng222 wrote:

 

Dear Stefan:

Thanks for your reply. Based on your suggestion, I installed the fftw3 in /usr/local directory and used 'ldd Espresso' command  which showed the correct information: libfftw3.so.3 => /usr/local/lib/libfftw3.so.3. However, it is not working as the same as before when I am submitting the job to subordinate node for simulation using IBM cluster PBS script . Subsequently, I logined into the subordinate node and found that the following message:

libfftw3.so.3 => not found

libtk8.6.so => not found

libtcl8.6.so => not found

libmpi.so.1 =>  not found

But it is ok in the main node of cluster.

On our cluster(s), we need to load these things (at least fftw) by using
module load numlib/fftw/3.3.2-openmpi-1.4.3-gnu-4.5

It is important that you choose the right combination of compiler, fftw and mpi.

On some cluster you can log into the subordinate nodes by qsub -I, and then you can look araound where the libraries are.

But you should know that this is standard Unix/Cluster stuff, but the Espresso mailing list likes to answer questions about Espresso.

Regards
Stefan