[CP2K-user] [CP2K:17043] Faster Equilibration?

[Jürg Hutter]

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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