Hi there,<div><br></div><div>I'm having a strange problem with CP2K at the moment. I'm running a 'production run' of my system at the moment but, due to the time constraints on our HPC, I have to split it into several parts. The problem is that each successive calculation seems to be taking longer. The SCF cycles have gone from taking 22 + 14 secs per MD step in my first job (two SCF cycles), to 30 + 25 seconds in my third job. The crazy thing is that, for the first ~180 steps of the third job, each SCF cycle took >250 seconds!</div><div><br></div><div>This behaviour doesn't seem right to me. I'm using the .wfn and the .restart files in each successive calculation, so I would have thought things would speed up, rather than slow down... While it might not seem like much of a difference, after 5000 MD steps, the difference does add up quite quickly, to the point where I don't think this run will finish on time...</div><div><br></div><div>Has anyone else had this issue? Or does anyone know what might be going wrong? Any help would be greatly appreciated!</div><div><br></div><div>Regards,</div><div><br></div><div>Matthew</div>
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