[CP2K:10745] cp2k_shell with srun

[Ole Schütt]

Hi Geng,

could once you run your calculation with debugging enabled:

   calc = CP2K(debug=True, ...)

This should give us a better idea about how the communication between 
ASE and the cp2k_shell breaks down.

-Ole


On 2018-09-17 21:29, Geng Sun wrote:
> 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
> 
>  --
> 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 cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.