<div dir="ltr"><div><div><div><div><div>Dear Hanning Chen,<br><br></div>Thanks for your interest in plumed and its interface to cp2k. I will be in touch with the plumed developers to integrate the cp2k-related functionality.<br>
<br>In the meantime I have uploaded a modified version of plumed under the following link:<br> <a href="https://docs.google.com/file/d/0B2fydPxv8acJRl9BdVRONHVYNEU/edit?usp=sharing">https://docs.google.com/file/d/0B2fydPxv8acJRl9BdVRONHVYNEU/edit?usp=sharing</a><br>
<br></div><br></div>Some brief installation instructions:<br><font><span style="font-family:courier new,monospace"> -- get the latest version of cp2k from the svn repository (the code and makefile are prepared for plumed)</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> -- unpack the plumed-1.3 archive somewhere (the metadyn.c/.h are already updated in that archive)</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> -- set the environment variable $plumedir to the root directory of the plumed distribution</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> export plumedir=/users/xyz/plumed-1.3</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> -- symlink the plumed/patches/plumedpatch_cp2k.sh into the cp2k src directory</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> ln -s $plumedir/patches/plumedpatch_cp2k.sh cp2k/src/</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> -- run the plumedpatch_cp2k script with parameter -patch, it should create a subdirectory src-plumed containing a number </span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> of cpp files and a plumed.inc</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> ./plumedpatch.sh -patch</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> -- compile plumed with </span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> make plumed -j ARCH=... VERSION=popt PLUMED=yes</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> -- test and run</span><br style="font-family:courier new,monospace"></font><br><br></div>And to use plumed, insert the following in the FREE_ENERGY section of a cp2k input file:<br>
<span style="font-family:courier new,monospace"> &METADYN</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> USE_PLUMED .TRUE.</span><br style="font-family:courier new,monospace">
<span style="font-family:courier new,monospace"> PLUMED_INPUT_FILE ./filename.inp</span><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"> &END METADYN</span><br>
<br></div>So far we have only tested it with gfortran on a linux machine.<br>Let me know if you have any issues.<br><br>Regards,<br>Ralph<br><div><div><div><div><br></div></div></div></div></div><div class="gmail_extra">
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<br><div class="gmail_quote">On Fri, May 10, 2013 at 5:31 PM, Hanning Chen <span dir="ltr"><<a href="mailto:chenh...@gmail.com" target="_blank">chenh...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div><div><div>Dear CP2K developers,<br><br></div> I am interested in trying the new replica-exchange molecular dynamics feature driven by PLUMED. <br></div> Could someone kindly share the PLUMED patch for cp2k with me? It seems to me that the official PLUMED repository does not provide the needed cp2k patch file.<br>
<br></div> Thanks.<span class="HOEnZb"><font color="#888888"><br><br></font></span></div><span class="HOEnZb"><font color="#888888">Hanning <br></font></span></div><span class="HOEnZb"><font color="#888888">
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