<div dir="ltr">Hi Juerg:<div> </div><div>I tried Nose-Hoover thermostat with fixed_atom constrain, the simulation could start to run. Thanks ~ Tao</div><div> </div><div> 在 2016年12月2日星期五 UTC-6上午2:36:18，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I'm not an expert in this part of the code, but it looks like if the GLE thermostat requires REGION MASSIVE. However, it might be that MASSIVE is not compatible with fixed atoms. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Sun Tao Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 11/30/2016 09:46PM Subject: [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms Dear All: I am running an AIMD simulation with CP2K for a system of water molecules inside carbon nanotube (CNT). All the CNT atoms are fixed with CONSTRAINT/FIXED_ATOMS module. Then I added GLE Thermostat to the movable atoms with THERMOSTAT/DEFINE_REGION module. The corresponding parts of the input file are as the following. &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 841..1008 &END FIXED_ATOMS &END CONSTRAINT &THERMOSTAT REGION DEFINED &DEFINE_REGION LIST 1..840 &END DEFINE_REGION TYPE GLE ... ... &END THERMOSTAT The whole set of input files are attached. I got the following error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ motion/thermostat/thermostat_types.F:282 * ******************************************************************************* ===== Routine Calling Stack ===== 2 qs_mol_dyn_low 1 CP2K When I remove the FIXED_ATOMS constraint, seems the simulation could run. Could you please help me with the setup of the Thermostat part with fixed atom system? Thanks in advance ~ Tao -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EG023rIyCgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. [attachment "cnt_water.cp2k.inp" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://cnt_water.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcnt_water.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNElnHNnGoc5yQKA6OOYYkZ8ZCTcDw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcnt_water.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNElnHNnGoc5yQKA6OOYYkZ8ZCTcDw';return true;">cnt_water.xyz</a>" removed by Jürg Hutter/at/UZH] [attachment "dftd3.dat" removed by Jürg Hutter/at/UZH] [attachment "GTH_POTENTIALS" removed by Jürg Hutter/at/UZH] [attachment "HFX_BASIS" removed by Jürg Hutter/at/UZH] [attachment "test.out" removed by Jürg Hutter/at/UZH] </blockquote></div></div>