Dear Dr. Matthias, Do you have an ARCH file for this build that you could point me to? I would like to build using the same settings to test at ORNL. Sincerely,<div>Matthew S. Emerson </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 21, 2022 at 4:00:21 AM UTC-5 Matthias Krack wrote: </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> Hello Matthew I have run your case on our local compute cluster with CP2K v2022.1 (gnu 11.2.0, OpenMPI 4.1.3) using 144 CPU cores. I observe only a small increase in memory usage after the usual initial growth during the first MD steps (see attached plot). Best regards Matthias <img width="1121" height="792" style="width:11.677in;min-height:8.25in" src="https://groups.google.com/u/1/group/cp2k/attach/a097b166e21e3/image001.png?part=0.1&view=1"></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<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 Matthew Emerson <<a href data-email-masked rel="nofollow">mr...@uiowa.edu</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Tuesday, 20 September 2022 at 23:21 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:17721] Possible Memory Leak </div> <div> </div> Dear CP2K Developers/Community, <div> </div> <div> I have attached an input file which I believe shows an example of a possible memory leak in CP2K. It is a typical NVT DFT simulation of molten MgCl2 with PBE-D3 dispersion corrections. </div> <div> I have tried well-tested CP2K builds on our local cluster (v6.1, v8.1, v2022.1), our university supercomputer (v6.1, v8.1), and even the system-wide installations of CP2K on Cori at Oak Ridge National Lab (v8.1 and v9.1) and memory usage grows linear with time until either the node locks up/dies from insufficient memory usage or the job dies from maximum walltime (ORNL). I've done enough testing that I can almost tell how many MD steps before the job will die for a given machine with X amount of RAM and Y amount of MPI ranks. I normally wouldn’t email about things like this but I’ve tried multiple combinations (w/unit-testing) of GCC, OpenMPI, OpenBLAS/MKL, etc. and nothing seems to work. I am hoping this is simply an input file issue or my own error. Any help will be much appreciated. Matthew S. Emerson Margulis Research Group Department of Chemistry The University of Iowa </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0c20a8f2-3658-4429-a2e9-7f4aa0edb321n%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/0c20a8f2-3658-4429-a2e9-7f4aa0edb321n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1663853751904000&usg=AOvVaw1GADKT7Qo5DKM72gaw0_p2"> https://groups.google.com/d/msgid/cp2k/0c20a8f2-3658-4429-a2e9-7f4aa0edb321n%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c69d3c0d-e3d2-489c-8040-19ac7c4e396en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c69d3c0d-e3d2-489c-8040-19ac7c4e396en%40googlegroups.com</a>.