[CP2K-user] [CP2K:11285] About energy change for the AIMD equlibration process

[Krack Matthias (PSI)]

Hi

The H2O-32.inp input is part of an input set to benchmark the scalability of CP2K. Thus, it was designed in a first place for such purpose. The input settings are not optimal for liquid water simulations using DFT (see recent CP2K papers on water for better simulation protocols). Second, the initial configuration was retrieved from an MD run using TIP5P. Though that configuration might be a reasonable initial guess, it has not been equilibrated for the selected DFT setup, e.g. TIP5P implies a fixed molecular structure for all water molecules, which will cause significant structure relaxations and thus energy fluctuations during the first ps. That is most likely the reason for the observed drift and not the cp2k installation.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Shuai Jiang
Sent: Sonntag, 17. Februar 2019 23:10
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11285] About energy change for the AIMD equlibration process

Dear all,

I tried to run the H2O-32.inp in the tests/QS/benchmark folder after installing CP2K6.1 in the CentOS. And the figure within 250fs or so shows the energy increases, which I think this may be called "drift". I think this energy drift should not happen as the clusters have been equilibrated under the TIP5P force fileld. I have looked it up in the google group and found maybe it is due to the intel compiler(https://groups.google.com/forum/#!msg/cp2k/A2Rf79443D4/wjYK6lBbAQAJ). So I tried reinstall the CP2K (5.1, 6.1, 7.0) as well as reinstall different Intel compilers (Intel 2014, 2019). Even after all those trials, I could still see the energy drift, could anyone tell me what's wrong? Thanks a lot.
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