[CP2K-user] [CP2K:17141] Re: "Fastest" AIMD simulation settings/parameters

[Jürg Hutter]

Hi

you have to provide enough information in order to give an educated answer.
In your case, if you only changed the thermostat and that leads to a 10 fold
slow down of the calculation, you need to investigate the timing output at the
end of the runs.
Is the timing for the thermostat dominating your calculation? This would be
very special and has to be investigated.
Are there side effects, e.g. number of SCF iterations increasing? Also very unusual
and should be investigated.

You can see: no specific question backed with enough information - no good  answers.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ASSIDUO Network <lenardcarroll27 at gmail.com>
Sent: Sunday, June 12, 2022 9:06 PM
To: cp2k
Subject: [CP2K:17134] Re: "Fastest" AIMD simulation settings/parameters

Just replying to this to bump it higher since I haven't received a response yet.

On Thursday, June 9, 2022 at 3:38:02 AM UTC+2 ASSIDUO Network wrote:
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.

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?

Key things to keep in mind for my work:
Using GTH-PBE potential and the DZVP-MOLOPT-SR-GTH basis set. Fermi dirac smearing must also be used

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