<div dir="ltr">Hi, <br><br>I took the liberty of running your calculation with the CP2K 2.5, although I would strongly recommend that you update to the latest release version. I didn't experience any problems with the simulation. Each SCF iteration took ~22 s with 2 cores, ~3 s with 24 cores and the calculation completed in a few minutes. The MO cubes were also succesfully created. <br><br>Has your CP2K binary been tested by running the regression test suite (https://www.cp2k.org/dev:regtesting) that is bundled with CP2K? Is your computing cluster working properly?<br><br>- Nico<br><br>perjantai 23. maaliskuuta 2018 18.02.22 UTC+2 Gary kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Nico,<div><br></div><div>Thanks for the reply. I didn't realise that I was reading the output incorrectly. This is the output after 2 days of calculation, after which the walltime was reached. So I am unable to even get the calculation started. The system is not that big, so I don't think it should take more than 2 days to finish this calculation.</div><div><br></div><div>Thanks,</div><div><br></div><div>--</div><div>Gary Tom<br><br>On Friday, March 23, 2018 at 3:18:26 AM UTC-7, Nico Holmberg wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br><br>I am confused. Was your output file only partially attached to your message?<br><br>These are the last lines of the output file according to what I see:<br><br><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#000"> </span><span style="color:#660">------------------------------<wbr>-----</span><span style="color:#000"> OT </span><span style="color:#660">------------------------------<wbr>---------</span><span style="color:#000"><br><br> </span><span style="color:#606">Step</span><span style="color:#000"> </span><span style="color:#606">Update</span><span style="color:#000"> method </span><span style="color:#606">Time</span><span style="color:#000"> </span><span style="color:#606">Convergence</span><span style="color:#000"> </span><span style="color:#606">Total</span><span style="color:#000"> energy </span><span style="color:#606">Change</span><span style="color:#000"><br> </span><span style="color:#660">------------------------------<wbr>------------------------------<wbr>------------------</span><span style="color:#000"><br><br> </span><span style="color:#606">Trace</span><span style="color:#660">(</span><span style="color:#000">PS</span><span style="color:#660">):</span><span style="color:#000"> </span><span style="color:#066">140.0000000000</span><span style="color:#000"><br> </span><span style="color:#606">Electronic</span><span style="color:#000"> density on regular grids</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#066">139.9999992405</span><span style="color:#000"> </span><span style="color:#066">0.0000007595</span><span style="color:#000"><br> </span><span style="color:#606">Core</span><span style="color:#000"> density on regular grids</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#066">139.9999999909</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#066">0.0000000091</span><span style="color:#000"><br> </span><span style="color:#606">Total</span><span style="color:#000"> charge density on r</span><span style="color:#660">-</span><span style="color:#000">space grids</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#066">0.0000007504</span><span style="color:#000"><br> </span><span style="color:#606">Total</span><span style="color:#000"> charge density g</span><span style="color:#660">-</span><span style="color:#000">space grids</span><span style="color:#660">:</span><span style="color:#000"> </span><span style="color:#066">0.0000007504</span><span style="color:#000"><br></span></div></code></div><br>According to the above output, your calculation has not even started since 0 steps of SCF have been performed. The MO cubes are outputted once the SCF process terminates i.e. converges or runs out of steps. This is marked by the output line <br><br><div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#000">outer SCF iter </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#066">1</span><span style="color:#000"> RMS gradient </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#066">0.87E-06</span><span style="color:#000"> energy </span><span style="color:#660">=</span><span style="color:#000"> </span><span style="color:#660">-</span><span style="color:#066">1845.1347703447</span><span style="color:#000"><br>outer SCF loop converged </span><span style="color:#008">in</span><span style="color:#000"> </span><span style="color:#066">1</span><span style="color:#000"> iterations </span><span style="color:#008">or</span><span style="color:#000"> </span><span style="color:#066">6</span><span style="color:#000"> steps<br><br></span></div></code></div><br>and summary of different energy components above these lines.<br><br><br>- Nico<br><br><br>perjantai 23. maaliskuuta 2018 3.12.17 UTC+2 Gary kirjoitti:<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 am trying to look at the molecular orbitals of a small system of 38 atoms. I have been successful in printing out the MO_CUBES file for the ethene example, and I hope to do so with this system. Attached is my input file and output. I am running CP2K 2.5.1.</div><div><br></div><div>The trouble is is that I seem to have reached convergence (the expected electronic density is indeed -140). But the code continues to run, and the MO_CUBES file never printed. I have tried reducing the number of orbitals to just the LUMO and the HOMO. I don't know what else I can do!</div><div><br></div><div>Thanks for help.</div><div><br></div><div>Gary</div></div></blockquote></div></blockquote></div></div></blockquote></div>