[CP2K-user] Using MPIRUN with OCTAHEDRAL CELL

[Rui Neves]

Dear CP2K users,

I have recently built an enzyme:solvent system taking an octahedral unit 
cell for the solvation of the enzyme.
However, when I attempted to run cp2k.popt with more than 1 rank, the run 
finished with a CPASSERT error regarding pw_grids. It runs fine with 1 rank 
and multiple threads, though.
When I solvated my system in a rectangular cell, I could run the same 
calculation with multiple ranks.
Is it something to be expected, or am I missing something in the input 
instructions?

Thanks for any help!
Best,
Rui Neves
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