Molecular Dynamics

CP2K

To run an ab-initio molecular dynamics simulation in CP2K, use the following code. Make sure to change RUN_TYPE to MD. The EXT_RESTART section is used when starting a previous MD simulation.

&MOTION
 &PRINT
  &RESTART
   &EACH
    MD 2
   &END EACH
  &END RESTART
  &VELOCITIES
   FILENAME ./MWW-TiO2-15-b-grimme-MD
  &END VELOCITIES
 &END PRINT
 &MD
  ENSEMBLE NVT
  STEPS 6000
  TIMESTEP 0.5
  TEMPERATURE 300.0
  #ANNEALING 0.999
  # use in NVT ensemble
  &THERMOSTAT
   TYPE NOSE
   #REGION MASSIVE
   &NOSE
    LENGTH 3
    YOSHIDA 3
    MTS 2
    TIMECON [wavenumber_t] 3000
   &END NOSE
  &END THERMOSTAT
  &AVERAGES
   ACQUISITION_START_TIME 100
  &END AVERAGES
 &END MD
&END MOTION
&EXT_RESTART
 #RESTART_FILE_NAME ./HfO2-tet-fromDL-4000K-1.restart
 #RESTART_AVERAGES FALSE
 #RESTART_POS
 #RESTART_VEL FALSE
 #RESTART_COUNTERS FALSE
 #RESTART_THERMOSTAT FALSE
&END EXT_RESTART