[CP2K-user] [CP2K:18423] Error in restart

[Rajorshi Chattopadhyay]

Hello all,

I am trying to run classical simulations with rigid 4 site polarisable
water molecules using FIST. My simulation box contains water molecules and
Na, Cl ions. When I try to restart a simulation I encounter the following
error,

A constraint has been defined for a molecule type

    |   but the atoms specified in the constraint and the atoms defined for

    |   the molecule DO NOT match!

    |  This could be very probable due to a wrong connectivity, or an error

    |   in the constraint specification in the input file.

    |   Please check it carefully!


*******************************************************************************

 *   ___
    *

 *  /   \
    *

 * [ABORT]
    *

 *  \___/
    *

 *    |
    *

 *  O/|
    *

 * /| |
    *



*******************************************************************************

 *   ___
    *


 ===== Routine Calling Stack =====


            6 topology_constraint_pack_4

            5 topology_constraint_pack

            4 topology_control

            3 fist_init



*******************************************************************************

 * /| |
    *

 * / \                                         topology_constraint_util.F:1213
*


*******************************************************************************



However, when I run a simulation with only water molecules, the simulations
restart properly with the .restart file. Am I missing something here ?


I have attached an input file for Na,Cl,water simulations with this email.

Thank you in advance for your help/suggestions.
-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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