[CP2K-user] [CP2K:17145] Re: "Fastest" AIMD simulation settings/parameters

[Lenard Carroll]

Investigate what happens to the O atoms and how the surface restructures.

On Mon, Jun 13, 2022 at 11:56 AM Sam Broderick <waveman68 at gmail.com> wrote:

> Hi
>
> May I ask what the goal is? It appears to be an ordered Au slab with some
> disordered Au + O.
>
> I am also struggling with Au, so I am very interested!
>
> Thanks
> Sam
>
> On Monday, June 13, 2022 at 11:26:34 AM UTC+2 lenardc... at gmail.com wrote:
>
>> I have attached my general input file, but also my output file which has
>> the timings.
>>
>> On Mon, Jun 13, 2022 at 11:13 AM Jürg Hutter <hut... at chem.uzh.ch> wrote:
>>
>>> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
>>> ASSIDUO Network <lenardc... 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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