Hallo,<br><br>inp="md.out"<br>grep "Geometry step" $inp > step<br>grep "Total Energy" $inp > etot<br>grep "Total MD Energy" $inp > etot_md<br>grep "MD Temperature" $inp > etot_mdTemp<br>
<br>grep "Total Energy" $inp | cut -b 15- > etot<br>grep "Geometry step" $inp | cut -b 18- > step<br>grep "Total MD Energy" $inp | cut -b 18- > etot_md<br>grep "MD Temperature" $inp | cut -b 17- > etot_mdTemp<br>
<br>paste step etot > step_etot<br>paste step etot_md > step_etotMD<br>paste step etot_mdTemp > step_MDtemp<br><br>just a little `grep` you have your plots...<br><br>Ezgi <br><br><br><br><br><div class="gmail_quote">
2010/4/29 <span dir="ltr"><<a href="mailto:dftb-plus-user-request@dftb-plus.info">dftb-plus-user-request@dftb-plus.info</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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1. Re: Utility to represent MD results (B?lint Aradi)<br>
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Message: 1<br>
Date: Thu, 29 Apr 2010 09:40:54 +0200<br>
From: B?lint Aradi <<a href="mailto:balint.aradi@bccms.uni-bremen.de">balint.aradi@bccms.uni-bremen.de</a>><br>
Subject: Re: [DFTB-Plus-User] Utility to represent MD results<br>
To: <a href="mailto:hthp12@yahoo.com">hthp12@yahoo.com</a>, User list for DFTB+ related questions<br>
<<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <<a href="mailto:4BD93806.7010503@bccms.uni-bremen.de">4BD93806.7010503@bccms.uni-bremen.de</a>><br>
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Dear Nam, Tran Van<br>
<br>
> I'm a new user of DFTB +, please let me know if there is a tool for drawing graphs, for example Etot - Temperature from output file? I think it would be inconvenient if you have to get results from the output file by hand.<br>
<br>
At the moment, we do not have such a tool. However, md.out contains<br>
already a lot of those things you need, you just have to 'grep' it or<br>
use some scrpiting language with regular expressions (Python, Perl, ...)<br>
<br>
Best regards<br>
<br>
B?lint<br>
<br>
--<br>
Dr. B?lint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/en/%7Eb_aradi" target="_blank">http://www.bccms.uni-bremen.de/en/~b_aradi</a><br>
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End of DFTB-Plus-User Digest, Vol 28, Issue 17<br>
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