<html 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=us-ascii">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<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:10.0pt;
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;
mso-ligatures:none;}
@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="font-size:11.0pt;mso-fareast-language:EN-US">The regression tests of the
<a href="https://dashboard.cp2k.org/index.html">CP2K dashboard</a> are all built and run using docker containers:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><a href="https://github.com/mkrack/cp2k/tree/master/tools/docker"><span lang="EN-US">https://github.com/mkrack/cp2k/tree/master/tools/docker</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Alternatively, you can directly build CP2K with apptainer (formerly singularity):
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><a href="https://github.com/mkrack/cp2k/tree/master/tools/apptainer">https://github.com/mkrack/cp2k/tree/master/tools/apptainer</a><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;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="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;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 AkS <aham.arunsharma@gmail.com><br>
<b>Date: </b>Thursday, 25 May 2023 at 06:37<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18848] Running cp2k using singularity container<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello,<br>
<br>
I am new to using containers and was wondering if anyone has experience using cp2k singularity container on Expanse or any other resource in the ACCESS ecosystem. I found the container for v. 9.1.0 at https://catalog.ngc.nvidia.com/orgs/hpc/containers/cp2k.
I intend to use the container in an HPC setting that uses slurm scheduler. <br>
<br>
If there are any tips, examples, tutorials, etc. that anyone would be willing to share, it would be highly appreciated.<o:p></o:p></span></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br>
Thank you,<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
<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/e76dbea7-80a1-4b3f-bd59-9727920c026an%40googlegroups.com?utm_medium=email&utm_source=footer">
https://groups.google.com/d/msgid/cp2k/e76dbea7-80a1-4b3f-bd59-9727920c026an%40googlegroups.com</a>.<o:p></o:p></span></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/ZRAP278MB082710C2F3F938719A0697C5F4469%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB082710C2F3F938719A0697C5F4469%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />