CPASSERT failed with Thermostat module in a system with fixed atoms

Sun Tao taosun... at gmail.com
Wed Nov 30 21:45:55 CET 2016


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
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