Hi Kordia,<div><br /></div><div>The error message exactly states why the NNP MD does not run: The symmetry functions you would like to use are not supported in CP2K (see here at line 486: https://github.com/cp2k/cp2k/blob/master/src/nnp_environment.F).</div><div><br /></div><div>If you would like to run the simulation with CP2K you need to stick to the radial symmetry function of type 2 and angular one of type 3. Regarding cutoff functions, cosine (type 1) and hyperbolic tangent (type 2) are supported.</div><div><br /></div><div>Best,</div><div>Vincente<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Kordia Bulrat schrieb am Dienstag, 11. April 2023 um 04:02:30 UTC+2:<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 dir="ltr">Dear Mostafa,<div><br></div><div>Thank you for your kind suggestion.</div><div>Yes, I trained the potential for the present system. Reference data were obtained from first-principles MD simulation carried out using VASP but smaller cell size.</div><div>I reduced the number of symmetry functions using nnp-prune program in n2p2 </div><div>OK. I will try LAMMPS</div><div><br></div><div>Kordia</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2023年4月10日(月) 21:19 Mostafa Abedi <<a href data-email-masked rel="nofollow">abedimo...@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi.</div><div>Did you do the NNP training for this system? Your symmetry function (SF) set is really big, especially the angular part. Did you optimize the number of SFs before training? <br></div><div>I haven't tried using NNP in CP2K, but you can have a look at the water example: <br></div><div><br></div><div><a href="https://github.com/cp2k/cp2k/tree/master/tests/NNP/regtest-1" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/tree/master/tests/NNP/regtest-1&source=gmail&ust=1681288850311000&usg=AOvVaw11upHHWGwL86M54kUyrvYH">https://github.com/cp2k/cp2k/tree/master/tests/NNP/regtest-1</a></div><div><a href="https://github.com/cp2k/cp2k/tree/master/data/NNP/bulkH2O-jcp2020-cnnp" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/cp2k/tree/master/data/NNP/bulkH2O-jcp2020-cnnp&source=gmail&ust=1681288850311000&usg=AOvVaw0x9xlU0cFqm5Zpc6IPFmoU">https://github.com/cp2k/cp2k/tree/master/data/NNP/bulkH2O-jcp2020-cnnp</a></div><div><br></div><div>I use the LAMMPS interface. You can also try that.</div><div><br></div><div>Mostafa<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 10, 2023 at 12:36 AM Kordia Bulrat <<a href data-email-masked rel="nofollow">ryuk...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K users,<div><br></div><div>I tried to run a molecular dynamics simulation using neural network potential (NNP).</div><div>I have installed the most recent development version of CP2K and prepared necessary files using n2p2 programs. (<a href="https://compphysvienna.github.io/n2p2/index.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://compphysvienna.github.io/n2p2/index.html&source=gmail&ust=1681288850311000&usg=AOvVaw24NhOqVIBhHuT0R0sVo-by">https://compphysvienna.github.io/n2p2/index.html</a>)</div><div>But the run terminted with an error message "NNP| Symmetry function type not supported"</div><div>It seems that symmetry functions format in the input.nn file is not correct.</div><div>I serached the cp2k manual, but I could not find relevant format information in cp2k manual.</div><div>I attached input, output, and input.nn files.</div><div>If anyone has a similar experience, your suggestion will be of great help.</div><div><br></div><div>Thanks in advance, </div><div><br></div><div>Kordia</div>
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