[CP2K-user] [CP2K:17047] Faster Equilibration?

[Lenard Carroll]

If I use WALLTIME under GLOBAL, does it ensure a proper stop that will
still have the timings?

On Thu, May 26, 2022 at 1:28 PM Lenard Carroll <lenardcarroll27 at gmail.com>
wrote:

> I don't kill it, the walltime was reached for all the runs. My goal was to
> see roughly how many steps are required every 24 hours, then make sure I
> get to those steps before the walltime is reached. Unfortunately, it went
> from 530 fs, to 60 fs to 30 fs. The fourth run was 200 fs. It's not really
> easy to predict how many steps will be required.
>
> Is there a way to do the soft stop at walltime limit?
>
> On Thu, May 26, 2022 at 12:38 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:
>
>> Hi
>>
>> whenever possible, you shouldn't stop runs by killing the process.
>>
>> CP2K allows for a soft stop by creating in the running folder an empty
>> file called EXIT.
>>
>> This way you get full restart possibilities and a complete output file
>> with all timing information.
>>
>> regards
>>
>> Juerg
>>
>> ________________________________________
>> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jürg
>> Hutter <hutter at chem.uzh.ch>
>> Sent: Wednesday, May 25, 2022 2:06 PM
>> To: cp2k at googlegroups.com
>> Subject: Re: [CP2K:17030] Faster Equilibration?
>>
>> Hi
>>
>> if you investigate the timing outputs at the end of your jobs, is there
>> an obvious source
>> of the slowdown?
>> Are all routines slower or does one routine stand out (time/number of
>> call)?
>>
>> regards
>>
>> Juerg Hutter
>>
>> ________________________________________
>> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ASSIDUO
>> Network <lenardcarroll27 at gmail.com>
>> Sent: Wednesday, May 25, 2022 8:16 AM
>> To: cp2k
>> Subject: [CP2K:17025] Faster Equilibration?
>>
>> Hi there everyone, so I am trying to run some AIMD simulations.
>> Originally I used the NVT ensemble alongside the Nose-Hoover thermostat,
>> but I was getting only 50 fs of simulation time done every day. I thus
>> decided to experiment with different combinations of ensembles and
>> thermostats, changing parameters for each where necessary. I ultimately
>> found that the Langevin ensemble and adaptive-Langevin thermostat worked
>> the best for me in my test runs. It got 562 fs of simulation time done
>> every day, which is 10 times the speed improvement from my previous runs.
>> This made me very excited.
>>
>> I then decided to continue the simulation with this ensemble-thermostat
>> combination. From the first restart (over 24 hours), I only got 52 fs of
>> simulation time and now for the second restart (over 24 hours), I got less
>> than 30 fs of simulation time. I am not sure why such a massive decrease
>> happened when the memory and CPU usage has stayed similar.
>>
>> Is there any way you know of that works to get a fast equilibration?
>>
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>

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