cp2k_shell with srun
sungen... at gmail.com
Mon Sep 17 21:29:05 CEST 2018
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
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!
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