There is no output file. You can remove all steps except from one. In doubt, compress it or share a link to the output file.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Jawad Elhamdaoui schrieb am Donnerstag, 28. November 2024 um 10:59:46 UTC+1:<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"><span style="color:rgb(80,0,80)"> </span>Dear Frederick,<br><br>Thank you for your response.<br><br>I hope that the output file is uploaded correctly. It says that it exceeds the 8 Mb limit, so I removed some in the middle.</div><div dir="ltr"><br><br>Please let me know if you need any further details.<br><br>Best regards<br><br>Jawad<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 27, 2024 at 3:13 PM Jawad Elhamdaoui <<a href data-email-masked rel="nofollow">jawadelh...@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">Dear Frederick,<br><br>Thank you for your prompt response.<br><br>Please find attached the output file. Regarding the input, I used the same file I uploaded earlier, but I commented out the cell part to restart the calculationa and add the restart part.<br><br>Please let me know if you need any further details.<br><br>Best regards<br><br>Jawad </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 27, 2024 at 2:52 PM Frederick Stein <<a href data-email-masked rel="nofollow">f.s...@hzdr.de</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>Dear Jawad,</div><div>Without any output file, it is hard to guess what the issue is. Could you maybe run a short MD (a few frames) and provide the output file? I am especially interested in the statistics part at the end of the output file (Timing report, "MEMORY| Estimated peak process memory [MiB]"). Please provide the full input file you used (not necessarily the geometry files) because you commented out the cell definition in your input file.<br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Jawad Elhamdaoui schrieb am Mittwoch, 27. November 2024 um 14:26:48 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Dear CP2K Community,</p><p>I am facing issues with my AIMD calculations. <span style="box-sizing:border-box;margin:0px;padding:0px">My <strong>system size is </strong>162 atoms, and I run on an <strong>HPC setup of</strong> 500 CPUs. </span><span style="box-sizing:border-box;margin:0px;padding:0px">Each</span> step takes ~15 minutes, and I also encounter out-of-memory errors.</p><p>I suspect the issues might be due to input settings or parallelization inefficiencies. Could you please advise how to optimize performance and memory usage for a system of this size?</p><p>I appreciate your help!</p><p> Best regards,<br></p><p>Jawad</p></blockquote></div>
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