<meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><div>I think you can build smaller cluster from this crystal,then you can use gaussian or orca to run your system. First principle calculation always need high ram capacity when your atom numbers in your system is big .</div><div><br></div><div><!--emptysign--></div><div><div style="font-size:12px;padding:2px 0;">---Original---</div><div style="font-size:12px;background:#f0f0f0;color:#212121;padding:8px!important;border-radius:4px;line-height:1.5;"><div><b>From:</b> "Lorenzo Paulatto"<paulatz@gmail.com></div><div><b>Date:</b> Thu, Jan 14, 2021 15:38 PM</div><div><b>To:</b> "users"<users@lists.quantum-espresso.org>;</div><div><b>Subject:</b> Re: [QE-users] Memory requirement for open_grid.x</div></div><br>
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<div class="moz-cite-prefix">On 1/13/21 9:28 PM, Zeeshan Ahmad
wrote:<br>
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<blockquote cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu" type="cite" style="margin: 0px 0px 10px; padding: 14px 16px; color: rgb(149, 149, 149); background-color: rgb(245, 246, 250);">
<div class="">Hi,</div>
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<div class="">I am working with a ~800 electron system and the
memory requirement seems to be > 1 TB, much higher than that
of the scf calculation itself (~130 GB). Is this expected?</div>
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<p>yes</p>
<blockquote cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu" type="cite" style="margin: 0px 0px 10px; padding: 14px 16px; color: rgb(149, 149, 149); background-color: rgb(245, 246, 250);">
<div class=""> Are there ways to reduce the memory requirement?</div>
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yes, but it requires a lot of programming<br>
<blockquote cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu" type="cite" style="margin: 0px 0px 10px; padding: 14px 16px; color: rgb(149, 149, 149); background-color: rgb(245, 246, 250);">
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<div class="">I am running open_grid.x using mpirun: mpirun -np
ncores open_grid.x -i opengrid.in > opengrid.out</div>
</blockquote>
cheers<br>
<blockquote cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu" type="cite" style="margin: 0px 0px 10px; padding: 14px 16px; color: rgb(149, 149, 149); background-color: rgb(245, 246, 250);">
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<div class="">with ~4 GB/core memory.</div>
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<div class="">Thanks,</div>
<div class="">Zeeshan</div>
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color: rgb(0, 0, 0); letter-spacing: normal;
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none; word-wrap: break-word; -webkit-nbsp-mode:
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<div class="" dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
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after-white-space;">--<br>
<font class="" face="Arial" size="1">Zeeshan Ahmad</font></div>
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color: rgb(0, 0, 0); letter-spacing: normal;
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-webkit-nbsp-mode: space; line-break:
after-white-space;"><font class="" face="Arial" size="1">Postdoctoral
Researcher<br>
Pritzker School of Molecular Engineering<br>
University of Chicago</font><br>
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