[CP2K-user] [CP2K:17046] Faster Equilibration?

[Lenard Carroll]

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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