[CP2K-user] [CP2K:19302] Deallocate memory used by Hamiltonian-related subroutines

[Jürg Hutter]

Hi

without knowing the details of your program it is impossible to point to
a easy solution. As there are no memory leaks in CP2K, you must miss some
routines that clean up at the end of the SCF loop.
I would suggest you compile the code with memory leak detection in order
to find the problematic structure and then write a routine to deallocate them.
See the sdbg arch files for the gfortran options needed for leak detection.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Cindy Pham <cindypham196 at gmail.com>
Sent: Tuesday, October 3, 2023 10:16 PM
To: cp2k at googlegroups.com
Subject: [CP2K:19284] Deallocate memory used by Hamiltonian-related subroutines

Hi CP2K forum,

I am running a lengthy SCF calculation (over 10k iterations) and noticed a gradual increase in the allocated memory (I used TRACE keyword to print current allocated memory). It appears that the step-by-step increase in memory allocation happens when the Kohn-Sham Hamiltonian is re-calculated, specifically within the qs_ks_did_change function (in qs_ks_types.F).

The SCF routine is my own code that relies on the CP2K built-in Hamiltonian subroutines. It functions properly, but its only problem is the ever increasing memory consumption.

Since I do not need to keep previous Hamiltonians (for any kind of DIIS extrapolation), is there any way to deallocate all memory used by the Hamiltonian-related subroutines (at least once in a while, say, after 1000 SCF iterations)?

Alternatively, are there any input keywords that can ensure that the Hamiltonian structures are reset once in a while?

Thank you in advance for your time and your suggestions.

Best regards,
Cindy Pham.

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