<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto">For servers, consider A100. There are various options, 40 GByte PCIe or 80 GByte PCIe or HGX 4-ways or HGX 8-ways or DGX A100 (turnkey solution). <div><br></div><div>For workstations, the only powerful capable FP64 card that is active cooled is Quadro GV100 32 GByte. It is based on the Volta architecture which is fine for QE but it is not the very latest released (Ampere).</div><div><br></div><div>If you have budget, have a look at NVIDIA DGX Station.</div><div><br></div><div>Consider doing a full evaluation by applying to PRACE resources (VEGA early access: <a href="https://prace-ri.eu/hpc-access/eurohpc-access/eurohpc-ju-benchmark-and-development-access-calls/">https://prace-ri.eu/hpc-access/eurohpc-access/eurohpc-ju-benchmark-and-development-access-calls/</a>) or by using the cloud.</div><div><br></div><div>HTH</div><div><br></div><div><div dir="ltr">—<div>Filippo SPIGA</div><div>* Sent from my iPhone *</div></div><div dir="ltr"><br></div><div dir="ltr">On 6 Sep 2021, at 06:45, Mihaly Purgel <mihaly.purgel@rimpido.com> wrote:</div><blockquote type="cite"><div dir="ltr"><p>
</p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">Dear
Developers,</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"> </span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">I am an
SAP ESH
consultant of rimpido GmbH, however, for 12 years I had been
working in the academic
field, and made computations mainly by Gaussian. </span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">I was
looking for GPL
software and started testing the Quantum Espresso. I found that
our/my previous
results performed by Gaussian had good agreement with the test
calculations by
QE.</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">It made
me enthusiastic
to learn more about this software.</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">Recently
I was interested
in substances causing environmental problems such as glyphosate:
<a href="https://pubs.rsc.org/en/content/articlelanding/2021/EM/D1EM00100K" class="moz-txt-link-freetext">https://pubs.rsc.org/en/content/articlelanding/2021/EM/D1EM00100K</a></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">We would
like to carry
out calculations by QE, and therefore we plan to buy a Linux
server. (I have
just tested the software under Windows.)</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">Would be
useful to
buy/use GPU for calculations by QE?</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"> </span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">Best
regards,</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US">Mihály
Purgel</span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US"><a href="https://m2.mtmt.hu/api/report/777626/actions/list?field=2&format=html">https://m2.mtmt.hu//api/report/777626/actions/list?field=2&format=html</a></span></p>
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