[CP2K-user] [CP2K:13760] CP2K 7.1 memory leak

[Paul Schwarz]

Hi Ole,

thanks for your reply.
I will try out the pdbg binary, and compare output to the known leaks.


Paul

Ole Schütt schrieb am Dienstag, 11. August 2020 um 14:16:53 UTC+2:

> Hi Paul,
>
> you can run the pdbg binary which has LeakSanitizer enabled. When CP2K 
> exits it will print a detailed report of code locations that leaked 
> memory.
>
> Note that there are already a few known leaks which we usually ignore:
>
>
>
> https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/install_gcc.sh#L165
>
> Generally, those leaks are considered benign, but if nothing else show 
> up then you might want to check them as well.
>
> Cheers,
> Ole
>
>
> On 2020-08-11 13:54, Paul Schwarz wrote:
> > Dear CP2K developers,
> > 
> > I downloaded the latest 7.1 version and used toolchain to install the
> > libraries libint, libxc, and libxsmm with the following command:
> > 
> > $ ./install_cp2k_toolchain.sh --enable-omp --with-libxc=install
> > --with-libint=install --with-fftw=system --with-libxsmm=install
> > --with-mkl=system --with-elpa=no --with-cmake=system
> > --with-openblas=no --with-hdf5=system
> > 
> > After the successfull installations, I used the resulting local.popt
> > to make an executable (without any further modifications).
> > 
> > The used compilers were gcc, g++, and mpif90, which in my case is
> > Intel version 2019.5.281, and not OpenMPI.
> > 
> > Running relaxation simulations of molecules on slab surfaces, I
> > experience an increasing memory usage.
> > 
> > Sometimes the simulation relaxes fast enough, so that I don’t run
> > out of memory.
> > 
> > Sometimes I run out of memory before the relaxation finishes.
> > 
> > I call cp2k_shell.popt, since I run my relaxations via an ase
> > interface (but I guess it doesn’t matter, since there is no shell
> > binary, but just a link of the shell to cp2k.popt).
> > 
> > Does anyone else experience memory issues? I have the same issue on a
> > HPC center, where a system admin installed the 7.1 version for me, and
> > here my jobs also crash due to running out of memory.
> > 
> > Does someone have a suggestion as to what the problem is or how to
> > avoid it?
> > 
> > Is there maybe a compiler flag/option I should avoid or put in?
> > 
> > Best regards,
> > 
> > Paul Schwarz
> > 
> > --
> > You received this message because you are subscribed to the Google
> > Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> > an email to cp... at googlegroups.com.
> > To view this discussion on the web visit
> > 
> https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com
> > [1].
> > 
> > 
> > Links:
> > ------
> > [1]
> > 
> https://groups.google.com/d/msgid/cp2k/d9628406-6b9d-4e00-8b6b-edfe1b765d54n%40googlegroups.com?utm_medium=email&utm_source=footer
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200811/4d00fe7e/attachment.htm>