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Re: [ESPResSo-users] running on cluster

From: Stefan Kesselheim
Subject: Re: [ESPResSo-users] running on cluster
Date: Wed, 27 Nov 2013 10:59:28 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.1.0

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: => /usr/local/lib/ 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: => not found => not found => not found =>  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.


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