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

Sergio sgaray at fbcb.unl.edu.ar
Tue Jan 22 22:32:06 CET 2008

Dear Diego I'm not sure whether I am understanding well what you suggest 
me. The fact is that I have 1000 energy files to concatenate in one PC. 
My bash script takes the fist two files and concatenates them to produce 
a temporary output file (using eneconv), after that it concatenates the 
last temporary file with the next one to produce a new temp file, and so 
on. Thank you Diego Enry wrote: 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.

-- Diego Enry B. Gomes Laboratório de Modelagem e Dinamica Molecular 
Universidade Federal do Rio de Janeiro - Brasil. 

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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