[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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