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

[Sam Broderick]

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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