[CP2K-user] [CP2K:18388] Cp2K SLURM Install and Test

[Sebastian Muraru]

Hi,

I have now attempted to install cp2k on a slurm HPC with K40ms.
I used:

*./install_cp2k_toolchain.sh --with-openmpi=system --with-openblas 
--enable-cuda --gpu-ver=K40 --with-cmake=system --with-libxc 
--with-pexsi=no --with-ptscotch=no --with-superlu=no --with-quip 
--with-plumed --with-elpa=no --with-sirius=no --with-libxsmm 
--with-fftw=system *

Also, using 



*---------------------------- Modules 
-------------------------------------Currently Loaded Modulefiles: 1) 
libraries/cuda-11.4   2) mpi/openmpi-x86_64   3) pmi/pmix-x86_64  *

Installation works fine, no errors reported for local_cuda psmp.

Then I tried the testing:
*make -j 40 ARCH=local_cuda VERSION=psmp test*
I guess it never properly starts. I have attached the output I get in a 
text file here.

Could anyone highlight a possible cause? Is it in the manner I might have 
used "salloc" / "srun" on SLURM?

Thanks!

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