[CP2K-user] [CP2K:21669] NPT_F stress tensor calculation

[Krack Matthias]

Hi James

The stress tensor printed in the CP2K output file does not include any kinetic contributions even during MD runs by contrast to the stress tensor printed to the <project_name>-1.stress file during an MD run for instance. The latter one is not printed (available) during single point calculations.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of James <james.mcqueen at gmail.com>
Date: Friday, 18 July 2025 at 12:31
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21668] NPT_F stress tensor calculation
Hello,

I am trying to train a machine learning interatomic potential on NPT_F trajectory data generated in CP2K. The training is performed on the trajectory positions, energy, forces, and stress.

My question is, what does the stress output from NPT_F in CP2K depend on? Would I be able to take a frame of a trajectory generated from my machine learning interatomic potential, and perform a single point calculation in CP2K, and make a valid comparison between the values of stress given by the two systems? Or does the stress given by CP2K NPT_F depend on other factors like temperature and velocities which may invalidate this comparison?

Thanks
James
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