Hi<div><br></div><div>May I ask what the goal is? It appears to be an ordered Au slab with some disordered Au + O.</div><div><br></div><div>I am also struggling with Au, so I am very interested!</div><div><br></div><div>Thanks</div><div>Sam<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 11:26:34 AM UTC+2 lenardc...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">I have attached my general input file, but also my output file which has the timings.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 13, 2022 at 11:13 AM Jürg Hutter <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
you have to provide enough information in order to give an educated answer.<br>
In your case, if you only changed the thermostat and that leads to a 10 fold<br>
slow down of the calculation, you need to investigate the timing output at the<br>
end of the runs.<br>
Is the timing for the thermostat dominating your calculation? This would be<br>
very special and has to be investigated.<br>
Are there side effects, e.g. number of SCF iterations increasing? Also very unusual<br>
and should be investigated.<br>
<br>
You can see: no specific question backed with enough information - no good answers.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of ASSIDUO Network <<a href data-email-masked rel="nofollow">lenardc...@gmail.com</a>><br>
Sent: Sunday, June 12, 2022 9:06 PM<br>
To: cp2k<br>
Subject: [CP2K:17134] Re: "Fastest" AIMD simulation settings/parameters<br>
<br>
Just replying to this to bump it higher since I haven't received a response yet.<br>
<br>
On Thursday, June 9, 2022 at 3:38:02 AM UTC+2 ASSIDUO Network wrote:<br>
Hi there, I have been running AIMD simulations for about a year now and it originally started off really slow, only getting 60 fs per day. In particular, I used the NVT ensemble and the Nose-Hoover thermostat. When swapping to the Langevin ensemble and adaptive-Langevin thermostat, the simulation time improved to 200-600 fs a day.<br>
<br>
I wanted to know what settings/parameters you would suggest to improve the speed even further? That is, what are the best settings to choose to get the fastest performance?<br>
<br>
Key things to keep in mind for my work:<br>
Using GTH-PBE potential and the DZVP-MOLOPT-SR-GTH basis set. Fermi dirac smearing must also be used<br>
<br>
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