<br>Dear Marcella<br><br><div>Really thanks for your reply. So, as for the first problem, do you know how to locate the exact minimum of FE and find the corresponding structure? Sorry that I have no idea about it.</div><div><br></div><div>As for the second, since the FES is reconstructed, the data of "-point-a" should belong to the *.restart file rather than the values I got from the first step
'graph.popt -ndim 2 -ndw 1 2 -file *.restart -find-minima -cp2k' , right?<br></div><div><br></div><div>
<div>Regards</div><div>JHu</div>
</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 2, 2021 at 4:35:49 PM UTC+8 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><br></div>Dear JHu<div><br></div><div>It is not surprising that you do not find exactly the same CV values in the *-COLVAR.metadynLog.</div><div>The FES generated by graph is reconstructed from the metadynamics potential, made of Gaussian contributions centred on the points where the trajectory is found when the Gaussian is spawn. </div><div><br></div><div>The second issue is related to an error in reading the input.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 2, 2021 at 3:48:01 AM UTC+1 <a href data-email-masked rel="nofollow">hujin...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear cp2k users and developers</div><div><br></div><div>I'm learning the metadynamic recently and met the following problems about postprocessing.<br></div><div><br></div><div>The first one is that in the postprocessing of constructing the free energy surface, I used 'graph.popt -ndim 2 -ndw 1 2 -file *.restart -find-minima -cp2k' to get the minimum point on the free energy surface. I got three sets of data which include two CV values and corresponding free energy values, respectively. But awkwardly, I cannot find the corresponding
CV value in the original *-COLVAR.metadynLog file and thus fail to find the specific
structural configuration
. So, I want to know how to find the structural configuration
corresponding
to the minimum point on the free energy surface.</div><div><br></div><div>The second question is that I tried to use 'graph.popt -ndim 2 -ndw 1 2 -file *.restart -find path -point-a CVs -point-b CVs -cp2k' to get the path between the minimums, but the command lines went wrong as follows:</div><div><br></div><div>
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read<br>
Image PC Routine Line Source <br>
graph.popt 00000000004F55FB Unknown Unknown Unknown<br>
graph.popt 000000000051C5B1 Unknown Unknown Unknown<br>
graph.popt 000000000051B2D5 Unknown Unknown Unknown<br>
graph.popt 000000000040E935 MAIN__ 330 graph.F<br>
graph.popt 000000000040CA62 Unknown Unknown Unknown<br>
<a href="http://libc-2.17.so" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://libc-2.17.so&source=gmail&ust=1635943947618000&usg=AFQjCNGeI0--8DLTtlYmSjIfX_FDjKdlzw">libc-2.17.so</a> 00002B42666F4555 __libc_start_main Unknown Unknown<br>
graph.popt 000000000040C969 Unknown Unknown Unknow</div><div><br></div><div>I have no idea about this problem. If someone can offer some help on any question between these two, I would be really appreciate!<br></div><div><br></div><div>Regards!</div><div>JHu<br></div></blockquote></div></blockquote></div>
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