<div dir="ltr">Thanks Hasan,<div><br></div><div>I tried using cpus-per-task but I am still getting same results. Would you mind sharing your job submission file?</div><div><br></div><div>Best Regards,</div><div>Aniruddha M Dive<br><br>On Monday, August 17, 2020 at 9:56:01 AM UTC-7, Hasan Al-Mahayni wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<div><br></div><div>I had a similar problem, however I don't quite understand the submission file as we are in different clusters. For me, i fixed this problem by using cpus-per-task instead of tasks-per-nodes.</div><div><br></div><div><br></div><div>Hope this helps,</div><div><br clear="all"><div><div dir="ltr"><div dir="ltr">Hasan Al-Mahayni</div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Aug 13, 2020 at 4:20 PM Aniruddha Dive <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="FoReB-_TBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ani...@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"><div dir="ltr">Thanks Hasan,<div><br></div><div>I was able to get the Cp2K working. However I face another issue. The simulation runs well for few steps and after that I cannot see my output file being updated. The simulation shows running however I am not able to see any output being updated in the cp2k output file as well as the slurm output file. I have attached my job submission script, python script as well as the out files for reference. Could this be a memory issue? </div><div><br></div><div>Best,</div><div>Aniruddha M Dive<br><br>On Tuesday, August 4, 2020 at 10:12:17 AM UTC-7, Hasan Al-Mahayni wrote:<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">Hello,<div><br></div><div>I had similar problems starting CP2K with ASE earlier this summer. I will attach an example of geometric optimization for a slab, I hope it helps. You need to copy paste a large portion of your cp2k input file in your python script, because ASE does not provide all the input parameters you will need to perform geo_opt. Please find an example attached below.</div><div><br></div><div>Cheers,</div><div><br></div><div>Hasan.</div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Aug 4, 2020 at 1:16 AM Maxime Van den Bossche <<a rel="nofollow">maxi...@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"><div dir="ltr"><div>Dear Aniruddha,</div><div><br></div><div>Since you haven't provided a minimal example, nor the error message you're getting</div><div>from ASE or CP2K, I haven't looked into debugging the (bulky) example you sent.</div><br><div>But I don't think you can do the geometry optimization in this way. ASE uses the cp2k_shell binary,</div><div>which seems to only perform single-point calculations but not e.g. geometry optimizations.</div><div><br></div><div>The idea behind cp2k_shell is that the 'driver' (in this case ASE) is the one moving the atoms</div><div>around, and what CP2K does is e.g. calculating the energy and the gradients for a given geometry.<br></div><div><br></div><div>Here is a minimal example of a geometry optimization, and you can work your way up</div><div>from there:</div><div><br></div><div><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><div><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">build </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> molecule<br></span><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">calculators</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">cp2k </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> CP2K<br></span><span style="color:rgb(0,0,136)">from</span><span style="color:rgb(0,0,0)"> ase</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">optimize </span><span style="color:rgb(0,0,136)">import</span><span style="color:rgb(0,0,0)"> BFGS<br><br>atoms </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> molecule</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,136,0)">'H2O'</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br>atoms</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">center</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">vacuum</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,102,102)">2.0</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br><br>calc </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> CP2K</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">command</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,136,0)">'cp2k_shell.sopt'</span><span style="color:rgb(102,102,0)"><wbr>)</span><span style="color:rgb(0,0,0)"><br>atoms</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">set_calculator</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">calc</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br><br>dyn </span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,0,0)"> BFGS</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">atoms</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br>dyn</span><span style="color:rgb(102,102,0)">.</span><span style="color:rgb(0,0,0)">run</span><span style="color:rgb(102,102,0)">(</span><span style="color:rgb(0,0,0)">fmax</span><span style="color:rgb(102,102,0)">=</span><span style="color:rgb(0,102,102)">0.05</span><span style="color:rgb(102,102,0)">)</span><span style="color:rgb(0,0,0)"><br></span></div></div></code></div><br></div><div>Best regards,</div><div>Maxime<br></div></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">c...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/df050a2d-1161-4e2c-98c9-0463adcb4c3do%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" 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