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

[jia]

Hi Nitish, 
    Thanks a lot for your comment! I will update my input file later. 
    Today, I finally find this input can run on CP2K 4.1, the problem is 
still there if I run on CP2K 6.1. So I am not sure where does that problem 
come from. 
Jia

On Wednesday, April 8, 2020 at 10:38:21 PM UTC+8, Nitish wrote:
>
> 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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