<html>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
</head>
<body>
<p><br>
</p>
<div class="moz-cite-prefix">On 1/13/21 9:28 PM, Zeeshan Ahmad
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div class="">Hi,</div>
<div class=""><br class="">
</div>
<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>
</blockquote>
<p>yes</p>
<blockquote type="cite"
cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu">
<div class=""> Are there ways to reduce the memory requirement?</div>
</blockquote>
yes, but it requires a lot of programming<br>
<blockquote type="cite"
cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu">
<div class=""><br class="">
</div>
<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 type="cite"
cite="mid:1C05FF58-C45B-4EC4-8523-CA62F4DB422C@uchicago.edu">
<div class=""><br class="">
</div>
<div class="">with ~4 GB/core memory.</div>
<div class=""><br class="">
</div>
<div class="">Thanks,</div>
<div class="">Zeeshan</div>
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0,
0, 0); letter-spacing: normal; text-align: start; text-indent:
0px; text-transform: none; white-space: normal; word-spacing:
0px; -webkit-text-stroke-width: 0px; text-decoration: none;
word-wrap: break-word; -webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break: after-white-space;"
class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space:
normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break: after-white-space;"
class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space:
normal; word-spacing: 0px; -webkit-text-stroke-width:
0px; text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration: none;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px; text-transform:
none; white-space: normal; word-spacing: 0px;
-webkit-text-stroke-width: 0px; text-decoration:
none; word-wrap: break-word; -webkit-nbsp-mode:
space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">--<br class="">
<span style="font-style: normal;" class=""><font
class="" size="1" face="Arial">Zeeshan Ahmad</font></span></div>
<div dir="auto" style="caret-color: rgb(0, 0, 0);
color: rgb(0, 0, 0); letter-spacing: normal;
text-align: start; text-indent: 0px;
text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class=""><span
style="font-style: normal;" class=""><font
class="" size="1" face="Arial">Postdoctoral
Researcher<br class="">
Pritzker School of Molecular Engineering<br
class="">
University of Chicago</font></span><br
class="">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br class="">
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>