<div dir="auto">Thanks a lot for your guidance.</div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">Le lun. 15 sept. 2025, 12:31, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> a écrit : </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi our recent workstations for QS DFT calculations are AMD EPYC 7763 64-Core Processor 512 GB memory 2 TB SSD disk regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank" rel="noreferrer">cp2k@googlegroups.com</a>> on behalf of Hanaa Sari <<a href="mailto:hanaa.sarimohammed@gmail.com" target="_blank" rel="noreferrer">hanaa.sarimohammed@gmail.com</a>> Sent: Sunday, September 14, 2025 10:46 AM To: cp2k Subject: [CP2K:21834] Recommended hardware specifications for running CP2K Hello everyone, I am currently running CP2K calculations ( geometry optimizations, transition states, surfaces...) and I would like to get some advice regarding the recommended hardware for an efficient workstation setup. In particular, I would like to know: * What is a good balance between CPU frequency and number of cores for CP2K? * How much memory (RAM per core) is generally advised for medium-to-large systems? * Are there clear advantages in using GPUs for standard DFT calculations in CP2K? * Any practical examples of hardware setups that have worked well for you (e.g., CPU model, RAM size, SSD requirements)? I would greatly appreciate any insights or references to official guidelines, as I want to make sure the machine I build will be well suited for CP2K workloads. Thank you very much in advance for your help. Best regards, Hanaa SARI -- 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%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5be6c19c-b24c-43c8-b964-b0bb61c81e82n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- 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%2Bunsubscribe@googlegroups.com" target="_blank" rel="noreferrer">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952F2854C6913367C1EB49F15A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB075952F2854C6913367C1EB49F15A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </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 visit <a href="https://groups.google.com/d/msgid/cp2k/CAOO3-sJe4JmcuvTy-jMdb8ZQH_qtgJPbsULFvPhzesZV9YvLSQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAOO3-sJe4JmcuvTy-jMdb8ZQH_qtgJPbsULFvPhzesZV9YvLSQ%40mail.gmail.com</a>.