<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<!--[if !mso]><style>v\:* {behavior:url(#default#VML);}
o\:* {behavior:url(#default#VML);}
w\:* {behavior:url(#default#VML);}
.shape {behavior:url(#default#VML);}
</style><![endif]--><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hello Matthew<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">I have run your case on our local compute cluster with CP2K v2022.1 (gnu 11.2.0, OpenMPI 4.1.3) using 144 CPU cores. I observe only a small increase in memory usage after the usual initial
growth during the first MD steps (see attached plot).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><img width="1121" height="792" style="width:11.677in;height:8.25in" id="Picture_x0020_1" src="cid:image001.png@01D8CDA9.52B2B440"></span><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Matthew Emerson <mrson@uiowa.edu><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Tuesday, 20 September 2022 at 23:21<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17721] Possible Memory Leak<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K Developers/Community, <o:p>
</o:p></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt">I have attached an input file which I believe shows an example of a possible memory leak in CP2K. It is a typical NVT DFT simulation of molten MgCl2 with PBE-D3 dispersion corrections. <o:p></o:p></p>
</div>
<div>
<p style="margin-left:36.0pt">I have tried well-tested CP2K builds on our local cluster (v6.1, v8.1, v2022.1), our university supercomputer (v6.1, v8.1), and even the system-wide installations of CP2K on Cori at Oak Ridge National Lab (v8.1 and v9.1) and memory
usage grows linear with time until either the node locks up/dies from insufficient memory usage or the job dies from maximum walltime (ORNL). I've done enough testing that I can almost tell how many MD steps before the job will die for a given machine with
X amount of RAM and Y amount of MPI ranks. <br>
<br>
I normally wouldn’t email about things like this but I’ve tried multiple combinations (w/unit-testing) of GCC, OpenMPI, OpenBLAS/MKL, etc. and nothing seems to work. I am hoping this is simply an input file issue or my own error.<o:p></o:p></p>
<p style="margin-left:36.0pt"><o:p> </o:p></p>
<p style="margin-left:36.0pt">Any help will be much appreciated.<br>
<br>
Matthew S. Emerson<br>
Margulis Research Group<br>
Department of Chemistry<br>
The University of Iowa<o:p></o:p></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt">-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
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>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0c20a8f2-3658-4429-a2e9-7f4aa0edb321n%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/0c20a8f2-3658-4429-a2e9-7f4aa0edb321n%40googlegroups.com</a>.<br>
<br>
<o:p></o:p></p>
</div>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/A8864AF3-D62E-448B-9B4E-75CA6700DFF7%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/A8864AF3-D62E-448B-9B4E-75CA6700DFF7%40psi.ch</a>.<br />