[CP2K-user] [CP2K:11862] Restarting path integral MD simulation (PIGLET)

[Thomas Kühne]

Dear Unmesh, 

you may simply try tightening the convergence values, e.g. 
EPS_DEFAULT 1.0E-12
EPS_SCF 1.0E-7 

Best, 
Thomas

> Am 07.06.2019 um 06:38 schrieb Unmesh Mondal <unmesh... at students.iiserpune.ac.in>:
> 
> 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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> <Figure_1.png><pimd_glet.in><test-energy-1.dat>

==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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