<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello, <div class=""><br class=""></div><div class="">You can try CPU overclocking. It gives you something for the processors with unlocked multiplier (processors with K index at the end - e.g. <span style="caret-color: rgb(20, 20, 20); color: rgb(20, 20, 20); background-color: rgb(254, 254, 254);" class="">"Core i7-875K</span><span style="background-color: rgb(254, 254, 254);" class=""><font color="#141414" class=""><span style="caret-color: rgb(20, 20, 20);" class="">” </span></font></span>). Please, don’t chuckle, it seems it helps )) </div><div class="">Be careful with kinetic energy cutoff options (in the papers you can find these parameters in the eV while in QE the Ry are used).</div><div class="">You can use the special tool in QE for the conversion of cif to QE input file/coordinates (in PW/tools) to obtain the reduced system. </div><div class=""><br class=""></div><div class="">Best regards, </div><div class="">NK</div><div class=""><div class=""><br class="webkit-block-placeholder"></div><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Natalia KIREEVA, PhD,<br class="">Frumkin Institute of Physical Chemistry and Electrochemistry RAS</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">tel. (+7) 916-8257704<br class=""><a href="mailto:nkireeva@gmail.com" class="">e-mail: nkireeva@gmail.com</a>; <a href="mailto:kireeva@phyche.ac.ru" class="">kireeva@phyche.ac.ru</a></div></div></div></div></div><div class=""><br class=""></div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 6 Jun 2020, at 17:18, Yuvam Bhateja <<a href="mailto:yuvamb16@gmail.com" class="">yuvamb16@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="auto" class=""><div class="gmail_quote" dir="auto"><div dir="auto" class="">Hey everyone,</div><div dir="auto" class=""><br class=""><div dir="auto" class="">I want to simulate my system consist of more than 200-300 atoms and will require performing VC relax, relax, etc, all types of calculation.</div><div dir="auto" class="">I am using a cluster with 8 core CPU, 42 GB RAM (RAM can be increased but CPU cores cannot) and no GPU.</div><div dir="auto" class="">I tried GPU acceleration but for some other reason it didn't work.</div><div dir="auto" class="">Can someone suggest how to speedup my calculations? </div><div dir="auto" class="">Any tips and hits will be appreciated.</div><div dir="auto" class=""><br class=""></div><div dir="auto" class="">Regards</div><div dir="auto" class="">Yuvam Bhateja</div></div>
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