[gmx-users] Is there any chance to concatenate (fast) more than 1000 energy files....

Diego Enry diego.enry at gmail.com
Tue Jan 22 18:38:56 CET 2008

I think it would take more time to transfer files than doing it on a
single machine, but here is what I suggest:

Assuming you have a cluster of 5 nodes you may concatenate by parts
than put it all together, something like this:

transfer .edr files to /tmp/ of each node than eneconv the fragments
node1 fragments 1-199
node2 fragments 200-399
node3 fragments 400-599
node4 fragments 600-799
node5 fragments 800-1000
transfer all back to your $HOME and eneconv all five fragments.

On Jan 22, 2008 3:56 PM, Sergio <sgaray at fbcb.unl.edu.ar> wrote:
> Hi all
> I'm trying to concatenate more than 1000 energy files, using a bash script
> which runs eneconv program. The problem is that it takes a lot of time to do
> it. Could anyone give me any suggestion of how to improve this task?
> Thank you in advance.
> --
> Alberto Sergio Garay
> Practica Profesional - Departamente de Física
> Facultad de Bioquímica Y Cs. Biológicas
> Santa Fe - 3000 - Ciudad Universitaria
> Santa Fe - Argentina
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.

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