[CP2K-user] [CP2K:21437] energies written out by CP2K

[qingh...@gmail.com]

Hello, 

Could someone help me with understanding the energy and force problems with 
CP2K? 

For a metadynamics simulation run by CP2K/PLUMED, 
I guess the potential energies written out by CP2K are the potential 
energies
of the system without the bias potential from PLUMED, is this correct? 
However, the forces written out are under influence by the bias potential 
of PLUMED,
Is this correct? 

When restart a simulation from a restart file, I found that the time spent 
on the step ZERO is ZERO, for example:
#     Step Nr.          Time[fs]        Kin.[a.u.]          Temp[K]         
   Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         0.037755359       361.278335734     
 -137.388919620      -137.385154432         0.000000000
         1            0.500000         0.037574513       359.547839648     
 -137.389071775      -137.385145078         4.278686131

Then I think all the properties listed (Kin, Temp, Pot, Cons Qty) are 
somehow stored in the restart file. In the restart file, I found 
*ECONS_START_VAL* -1.3738531779927641E+002 under the *&MD* block, but it is 
not exactly the same as  -137.385154432, and I could not find the potential 
value -137.388919620  in the restart file, though I found *AVEPOT* 
-1.3738979788030085E+002 in the *&AVERAGES* block. 

Thanks very much! 

All the best,
Qinghua

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