[CP2K-user] cp2k_shell stucked at sending positions

[Geng Sun]

Hello Maxime,

Thank you very much  for your suggestions.

I am using the CP2K binaries compiled by the cluster administrators. Indeed 
I am not sure of the version of MPI.
I will give it a try to use openmpi to see what will happen.

Best,

Geng

在 2018年11月10日星期六 UTC-8上午8:14:16，Maxime Van den Bossche写道：
>
> Dear Geng,
>
> I remember having the same problem before, but it was quite
> some time in the past, so I hope my memory is correct.
> I think I solved it by switching from IntelMPI to OpenMPI
> in compiling (and running) the CP2K binaries. So at least, 
> if you got this behavior with IntelMPI, I think it would be worth 
> giving OpenMPI a try.
>
> Note that, in my use of the ASE interface with CP2K+OpenMPI, 
> I need to suppress certain MPI-related messages, which would
> otherwise crash the ASE interface. You can do this by adding
> the "-mca btl ^openib" flags to your command for running the 
> CP2K shell, e.g.:
>
> mpirun -np 16 -mca btl ^openib cp2k_shell.popt
>
> Hope it helps,
> Maxime
>
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