[CP2K-user] cp2k_shell free memory

Stanislav Šimko stanisl... at gmail.com
Thu Oct 4 11:11:34 UTC 2018


I want to use cp2k in our code to compute energy and forces for MD 
simulation. However, I need to change system every time step (QM/MM 
calculation, changing number of atoms in the cp2k calculation). If I 
understand correctly, when I use cp2k_shell I need to call "LOAD [input 
file]" command with new input file each time I want to change the system. 
This is not a problem per se, but I think that corresponding "DESTROY 
[env_id]" does not appropriately releases allocated memory, resulting in 
"application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0". Is there a 
way to treat this? My only "solution" so far is to wait for a crash/restart 
cp2k once in a while.

I saw there is libcp2k.F, so I assume it is possible somehow to use cp2k as 
a library, buuuut..... I couldn't find any documentation on it and also my 
capabilities of connecting python (that I use) to fortran code is very 
limited at best.

Any advice is appreciated.
Thank you.
Kind regards,
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