<div dir="ltr"><div>Hi <span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB">Matthias,</span></span></div><div><span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB"><br></span></span></div><div><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> <span style="color: rgb(0, 0, 0);"> I am using </span></span><span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB">PBS scheduler and all </span><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB">other software like CPMD, GROMACS, and VASP runs fine.</span></span></div><div><span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB"><br></span></span></div><div><span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB">Best,</span></span></div><span style="color: rgb(0, 0, 0);"><span style="font-size: 11pt; font-family: "Calibri", sans-serif;" lang="EN-GB">Raghav</span></span><br><br>On Tuesday, 11 September 2018 15:07:50 UTC+5:30, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Dear Raghav</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Such drastic changes in the timings can occur when another job starts to interfere with your CP2K job using the same resources.
Did you check, if your CP2K job is exclusively using the assigned resources?</span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Matthias</span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"></span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-US"></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="pWE2YWhxBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="pWE2YWhxBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>>
<b>On Behalf Of </b>Raghav<br>
<b>Sent:</b> Dienstag, 11. September 2018 08:42<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="pWE2YWhxBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>><br>
<b>Subject:</b> {Content?} [CP2K:10714] Cp2k Iterations starts taking too much time on the HPC cluster</span></p>
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<p class="MsoNormal">Dear cp2k users,</p>
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<p class="MsoNormal"> I am having trouble running cp2k on HPC cluster. My calculations run smoothly in the beginning but after some time(~1ps) the performance starts degrading and each iterations starts taking too much time. I am running
metadynamics simulation. We have installed cp2k using Intel Compilers. So whats the problem? Did we missed adding some flags during compilation? or the problem is with my Input file or JOB script? Since I started doing MD and Metadynamics calculations I'm
facing this problem. </p>
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<p class="MsoNormal">Input file, output file and JOB scirpt are attached. You can see the problem I am talking about in the output file.
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<p class="MsoNormal">Warm Regards</p>
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<p class="MsoNormal">Raghav</p>
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