[CP2K-user] [CP2K:17049] Faster Equilibration?

[Lenard Carroll]

Thank you. I will do this and if necessary, post the difference in timings
if the problem still persists.

On Thu, May 26, 2022 at 1:42 PM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Yes, that is the way to do it. Give it a small save time (x*time for a SCF
> iteration).
>
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Lenard
> Carroll <lenardcarroll27 at gmail.com>
> Sent: Thursday, May 26, 2022 1:31 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:17047] Faster Equilibration?
>
> 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
> <mailto: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<mailto:
> 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<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Jürg
> Hutter <hutter at chem.uzh.ch<mailto:hutter at chem.uzh.ch>>
> Sent: Wednesday, May 25, 2022 2:06 PM
> To: cp2k at googlegroups.com<mailto: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<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of ASSIDUO
> Network <lenardcarroll27 at gmail.com<mailto: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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