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

jia huangji... at gmail.com
Mon Mar 30 05:01:47 UTC 2020


    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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