[CP2K-user] AD_LANGEVIN thermostat for QM/MM with fixed_atoms

Mayank Dodia mayan... at gmail.com
Sun Apr 26 20:36:19 UTC 2020


I was trying to test AD_LANGEVIN thermostat settings for a QM/MM system 
with fixed MM atoms. So instead of using REGION MASSIVE for the thermostat 
settings I am using REGION GLOBAL. When I tested this setting with cp2k 
regtest files in ../cp2k/tests/QMMM/SE/regtest-force-mixing/ 
(Lysozyme_small_NVT.inp and tyrosine_NVT.inp), I get the error message 
below for REGION GLOBAL:

 *   ___                                                                    
 *  /   \                                                                  
 * [ABORT]                                                                  
 *  \___/   QM/MM QM atoms must be fully contained in the same image of the 
QM *
 *    |                box - No wrapping of coordinates is allowed!        
 *  O/|                                                                    
 * /| |                                                                    
 * / \                                                        
qmmm_force.F:141 *

which is does appear for REGION MASSIVE. Similarly if I change the settings 
to THERMOSTAT CSVR and REGION GLOBAL I do not receive this error. I have 
checked this with cp2k v. 7.0 (git:d15a9c53f) and 8.0 (git:91d9f7f). Does 
anyone have any ideas on how to resolve this issue or if I am using 
incorrect settings?

Best Regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200426/88917297/attachment.htm>

More information about the CP2K-user mailing list