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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Alejandro<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">You can compare the timing reports at the end of the CP2K output file for the same input before and after the maintenance. Maybe that gives a hint
which routine(s) have slowed down. On the other hand, your admin should know what has been changed or updated during the maintenance which might give further hints.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>ar26...@gmail.com<br>
<b>Sent:</b> Montag, 1. April 2019 10:31<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11505] Approaching performance issues within CP2K<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I'm having some performance issues with CP2K after a maintenance performed in the cluster I'm using. I'm performing DFTB calculations and I'm using one single node. Before the maintenance I obtained a time per frame profile like
<b>before_maintenance.png</b>, with an average time per frame of 0.066 s; and after the maintenance, a profile like
<b>after_maintenance.png, </b>with an average of 0.5 s (10 times slower!) and pretty unstable. Other weird things happens like
<b>weird_job.png</b>, where you have normal slow frames, super slow frames and a window where the calculations went fast as they should. Everything for the same job, node, input file and slurm script. Actually, this window was replicated in all my other running
jobs at the same time and for the same time length, so something happened globally in the cluster that allowed calculations to run fast for a period of time.
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I'm working with the administrator of the cluster to debug the problem, but my questions is: How can I approach this problem as a CP2K user? I want to discriminate if is a problem of mpi, hard drive or memory access, or other thing, so
I can give the administrator more info of the problem.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks in advance,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Alejandro.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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