cp2k_shell with srun

[Geng Sun]

Hello everyone,

I encounter some troubles to use cp2k_shell.popt with "srun" command on 
slurm system. I greatly appreciate any help.

I had some experience to run python-ASE-CP2K interface with cp2k_shell.popt 
successfully. In those successful calculations, I defined ASE_CP2K_COMMAND="
*mpirun* -np XX cp2k_shell.popt"

Recently, our group starts to access a large computer cluster, which uses 
the slurm queue system and all the compiled software in the system is 
launched by "*srun*" rather than the "*mpirun*". When I tried to use 
ASE_CP2K_COMMAND="*srun* -n XX  cp2k_shell.popt"  in the new clusters, I 
found that python ase only runs one ionic step (one wavefunction 
optimization) and got stuck. So I can not continue structure optimizations 
correctly.

I have tested running cp2k directly with srun (without CP2K ase 
interface),  which works smoothly.  
I also tested running a different cp2k compiled by myself (where I can use 
mpirun instead with srun), and in this case, python ase cp2k interface 
works correctly, But I don't get a good performance in my compiled version.

I thought my trouble comes from some different behaviors between* srun 
command* and *mpirun command*. I  made some research on how to use srun, 
but unfortunately, I still don't get the answer. So I hope I can find a 
more experienced answer here. 

Thank you very much. I greatly appreciate your time and help!

Best Regards,

Geng

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