This is very helpful, thank you Matthias!<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday 24 January 2024 at 11:12:51 UTC Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi Ash<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">There is an
<a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp&source=gmail&ust=1706183428810000&usg=AOvVaw3i26opDNUNmlunaR9w961Q">
example input</a> 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 <a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp#L50-L56" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp%23L50-L56&source=gmail&ust=1706183428810000&usg=AOvVaw0yXP_5M_HCbGFoQt0bUE4c">
&THERMAL_REGION section</a> 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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> <u></u><u></u></span></p>
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<b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From:
</span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ashley Dickson <<a href data-email-masked rel="nofollow">ashleydi...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 24 January 2024 at 10:45<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:19802] Boundary thermostat<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello all,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">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?<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Many thanks <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Ash<u></u><u></u></span></p>
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