Which folders can be deleted after the installation?

[Roman Ishchenko]

Dear cp2k community!

I've installed cp2k compiling all the libraries in my directory as I work on HPC cluster and don't have access to system directories.

Now it's taking lots of disk space (~30 Gb) and I want to get rid of all the unnecessary files.

Which folders can be safely deleted after the installation not to destroy my installation?

[Nicholas Winner]

 If you pull cp2k from github right now it will only take about ~2Gb. You can delete things like test files if you really need to clear space but thats not where most of the 30Gb is coming from. I just checked the build folders on my machine and found:

libint ~ .25Gb

libxc ~ .5Gb

libxsmm ~ 70Mb

These are the sort of 'standard' libraries to build with cp2k and they are nowhere near 30Gb. The only thing I can surmise is that you installed *absolutely everything* related to cp2k including intel and gnu packages and cuda and what not. Some of this stuff should definitely be stored in the common software by your HPC team and not be needed. If it really is impossible for you to access them, then you should contact the admins. 

[Roman Ishchenko]

I've really built everything except for GCC and cuda. There are maybe some libraries in common directories, but they are too old.

My build directory now looks like that:

2,0G    ./libint-v2.6.0-cp2k-lmax-5
8,3G    ./cmake-3.18.5
1,5G    ./OpenBLAS-0.3.10
596M    ./fftw-3.3.8
1017M   ./libxc-4.3.4
96M     ./libxsmm-1.16.1
846M    ./scalapack-2.1.0
38M     ./SpFFT-0.9.13
218M    ./cosma-2.2.0
2,0G    ./SIRIUS-7.0.0
901M    ./elpa-2020.05.001
572M    ./gsl-2.6
1001M   ./hdf5-1.12.0
51M     ./libvdwxc-0.4.0
109M    ./spglib-1.16.0
133M    ./libvori-201229

I think cmake is definitely not necessary but I'm really not sure.

четверг, 11 марта 2021 г. в 03:01:19 UTC+7, nwi...@berkeley.edu:

[fabia...@gmail.com]

You can delete the object files and libraries that are created during the compilation of cp2k with e.g. "make ARCH=Linux-x86-64-gfortran VERSION=psmp clean" (choose the correct ARCH=).

You can also remove most of the tools/toolchain/* directory. It depends a bit on how you built cp2k. You can check which directories you have to keep with "ldd cp2k.psmp". This lists all the libraries that cp2k depends on. Whatever directory is not listed there you can remove from toolchain/install. toolchain/build can be completely removed.

Cheers,

Fabian

[Tiziano Müller]

After the build you can definitely remove the complete cmake folder.
I also opened a new issue to reduce the size of the binaries [1].

Best,
Tiziano

[1] https://github.com/cp2k/cp2k/issues/1409

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