[CP2K:10745] cp2k_shell with srun

[Geng Sun]

Hello Ole,

Thank you very much for your suggestion.I switched on the debug option and 
made tests.
I did not find useful error in the debug output, BUT some error information 
hints some runtime library problems.

I made careful examinations and finally I found it was caused my careless 
misuse of runtime environments.
I made a lot of tests now everything works smoothly with correct runtime 
environments. Nothing is wrong withCP2K or the interface.

Thank you very much again.

Best Regards,

Geng


在 2018年9月17日星期一 UTC-7下午12:53:28，Ole Schütt写道：
>
> 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 
> > 
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