[CP2K-user] cp2k_shell stucked at sending positions

[Maxime Van den Bossche]

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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