[CP2K-user] [CP2K:18504] Question about thermostat for 4 site water model

[Rajorshi Chattopadhyay]

Dear all,

I am trying to run a Polarisable MD simulation with CP2K FIST using the
Dang and Chang water model along with few Na,Cl. I try to set up my system
as described in one of the cp2k examples (by dividing the system into
molecules and specifying psf files for each molecule). However I encounter
the following error after a few steps:


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

 *   ___
    *

 *  /   \
    *

 * [ABORT]
    *

 *  \___/                             CPASSERT failed
    *

 *    |
    *

 *  O/|
    *

 * /| |
    *

 * / \                               motion/thermostat/thermostat_utils.F:1846
*


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


I have attached all the necessary input files and the output file showing
the error message.


I thank you in advance for help/suggestions.

-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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