[CP2K-user] Restarting path integral MD simulation (PIGLET)

[Unmesh Mondal]

Hello everyone, 

I am running a path integral MD simulation using GLE thermostat (PIGLET) 
with RPMD real time propagator. Every time I restart the calculation, I get 
sudden jumps in the the different quantities (Temp, potential energy,virial 
kinetic energy and conserved quantity).

I have incorporated the following tags for restart: 
SCF_GUESS RESTART
and 
&EXT_RESTART
  EXTERNAL_FILE ./TPA-1.restart
&END EXT_RESTART

and "WFN_RESTART_FILE_NAME" is commented out to use the default as in path 
integral simulation generates "2n" (n=number of replicas) number of 
different restart wavefunction files.

Can someone help me out with this issue? Attaching the input 
file(pimd_glet.in), the file(test-energy-1.dat) for the above mentioned 
quantities along with a figure for the same.   

Thanks 
Unmesh Mondal
IISER Pune, India

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