Thank you very much Matthias, I was able to get the calculation to converge using one of the recent CPU docker images. <div><br /></div><div>However, I'm still not entirely sure how to go about diagnosing the issue with the GPU image. Is PRINT_LEVEL the only way to adjust how much information is written/output by the program? <br /><br /></div><div>Kind regards,</div><div><br /></div><div>Max</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 14, 2024 at 12:12:57 PM UTC-5 Krack Matthias 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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Firstly, I would make sure that your test input runs smoothly on a standard CPU (cluster) system.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Note, that there are <a href="https://github.com/cp2k/cp2k-containers" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k-containers&source=gmail&ust=1708110283890000&usg=AOvVaw3inK4eUMVKwZhNt-qOKNLr">CP2K containers</a> available for the latest release v2024.1 including containers for <a href="https://hub.docker.com/r/cp2k/cp2k/tags/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://hub.docker.com/r/cp2k/cp2k/tags/&source=gmail&ust=1708110283890000&usg=AOvVaw1spN7fMJ0lWJqMwc6krmxL">P100 on docker hub</a>.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Max Nishibuchi <<a href data-email-masked rel="nofollow">m...@quantumventura.com</a>><br> <b>Date: </b>Wednesday, 14 February 2024 at 17:19<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19903] Geometric optimization hangs with no error.<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hi guys,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I'm new to CP2K but not new to DFT methods in general. I have been trying to perform a basic geometry optimization on a styrene molecule and am finding that the simulation will run for several optimization steps, but it never finishes. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">The geometry optimization will simply hang in the middle of the optimization with no input error provided regardless of the PRINT_LEVEL parameter I set. I've included the input file here. If it makes any difference, I am running this using the CUDA docker image (v2023.1) on an H100. I don't believe that this is an OOM error, as memory usage during the optimization on both the GPU and CPU is far, far below their maximum capacities. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Is there anything I can use besides PRINT_LEVEL to diagnose what is causing my simulations to hang? <u></u><u></u></span></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <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 href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6c8babd0-bb50-424d-8a40-24fe8660ef09n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/6c8babd0-bb50-424d-8a40-24fe8660ef09n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1708110283891000&usg=AOvVaw0k30MNdYoqr92eoyTdKiK6"> https://groups.google.com/d/msgid/cp2k/6c8babd0-bb50-424d-8a40-24fe8660ef09n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> </blockquote></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 href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2d71b7b9-af3e-432a-adf0-88980799d303n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/2d71b7b9-af3e-432a-adf0-88980799d303n%40googlegroups.com</a>.<br />