[CP2K-user] My MD simulation in CP2K stops after the first step. Could someone help me to solve this problem?

[Nitish]

Hi Jia,
Your input seems to work fine when I try to run it. So I'm not sure why it 
stops after the first step for you. Posting the output file might help. 
Also, you might want to increase your EPS_DEFAULT and EPS_SCF though.

Best,
Nitish



On Monday, March 30, 2020 at 7:01:48 AM UTC+2, jia wrote:
>
>
>     I am doing a MD simulation of pure bulk water with CP2K. It can run 
> but stop after the first step was finished.  In the input file I set the 
> RUN_TYPE as MD,
> and STEPS as 10000: 
>
>   &GLOBAL
>     PROJECT 128w
>     RUN_TYPE MD
>     PRINT_LEVEL LOW
>  &END GLOBAL
> *  &MD*
> *    &THERMOSTAT*
> *      &NOSE*
> *        LENGTH 3*
> *        YOSHIDA 3*
> *        TIMECON 1000.*
> *        MTS 2*
> *      &END NOSE*
> *    &END THERMOSTAT*
> *    ENSEMBLE NVT*
> *    STEPS 10000*
> *    TIMESTEP 0.5*
> *    TEMPERATURE 300.0*
> *    TEMP_TOL 80*
> *  &END MD*
>
>  The whole input is in the attached file. Could someone help me to solve 
> this problem?
>
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