Hi,<br><br>The input files in the regtest folder are asking calling for some missing files or definition<br> *** INPP_@SET: Variable ${PRM01} not defined in file: argon-fit.inp  ***<br> *** The specified OLD file <REF-pos-1.xyz> cannot be opened. It does not ***<br>Where can I find the following files?<br>REF-frc-1.xyz<br>REF-1.cell<br>REF-pos-1.xyz<br><br>Yours,<br><br>Chuong<br>Le vendredi 27 juillet 2012 11:11:18 UTC+2, jgh a écrit :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>Have a look at the input files in the following directory
<br>
<br> cp2k/tests/optimize_input/<wbr>regtest-1
<br>
<br>regards
<br>
<br>Juerg
<br>
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<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="pLX49vehQRUJ">cp...@googlegroups.com</a> wrote: -----
<br>To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="pLX49vehQRUJ">cp...@googlegroups.com</a>
<br>From: Chuong 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="pLX49vehQRUJ">cp...@googlegroups.com</a>
<br>Date: 07/27/2012 11:05AM
<br>Subject: [CP2K:3939] Force matching with CP2K
<br>
<br>Hello,
<br>
<br>There is a force matching section in the manual of cp2k <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.html" target="_blank">http://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/OPTIMIZE_INPUT/<wbr>FORCE_MATCHING.html</a> but it is not very clear to me how can I define which parameters I would like to do fit or does it try to fit all the parameters? It also says that the filename of the reference forces, should also contain the energy  but in which order?, units? Is there an example available for the force matching procedure with cp2k?
<br>
<br>Yours,
<br>
<br>Nguyen Huu Chuong
<br>Institut für Festkörpertheorie
<br>Westfälische Wilhelms-Universität
<br>Wilhelm-Klemm-Straße 10, 48149 Münster
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