[CP2K-user] [CP2K:19804] Boundary thermostat

[Krack Matthias]

Hi Ash

There is an example input<https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp> for cascade simulations in UO2 using the force field of Morelon with ZBL. The system size is with 2x2x2 unit cells of course too small and has to be increased significantly (the RCUT range in the &FORCEFIELD section should then be increased to 10-12 A too). You have to uncomment the &THERMAL_REGION section<https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp#L50-L56> and add a LIST of all atomic indices referring to the boundary thermostat region. I have been using an onion-like order for the UO2 unit cell sequence which allows for an easy definition of these atomic indices by taking advantage of the range feature of the LIST keyword, e.g. LIST 1..5000.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Ashley Dickson <ashleydickson141 at gmail.com>
Date: Wednesday, 24 January 2024 at 10:45
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19802] Boundary thermostat
Hello all,

I want to run some collision cascades with a boundary thermostat (so as to not affect the atom velocities in the cascade). I have looked through the cp2k documentation and can't find anything regarding a boundary thermostat. Am I missing something or is this still not implemented?

Many thanks
Ash
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