Dear community and dear developers,
i try to run a huge DFT calculation on a BlueGene machine.
My structure consists of about 11k atoms
in order to handle the high number of atoms the following parameters were used for the compilation
parameter (nw_max_atom =15000)
parameter (nw_max_shells = 50000)
parameter (nw_max_nbf = 50000)
However, I obtain the following error
geom_rtdb_store: write to rtdb failedgeometry -> geometry
geom_rtdb_store: open geometies: 1
1 geom_rtdb_store: "geometry" -> "geometry"
geom_rtdb_store: geometries in last accessed data base: 1
geometry
------------------------------------------------------------------------
geom_input: geom_rtdb_store failed 0
------------------------------------------------------------------------
An error occured in the Runtime Database
Obviously there is a problem writing to the runtime database.
Could you please give me a hint what I overlooked or tips how to solve this error ?
My kind regards
The input is the following :
scratch_dir /gpfs/scratch/userexternal/akulesza
echo
start ANIMAL1
geometry units angstrom noautoz noprint noautosym
symmetry c1
LOAD format xyz ANIMAL.xyz
end
basis
h,c,n,o,s,mg,cl library 6-31g*
fe,ni library cc-pvtz
end
dft
xc becke88 perdew86
direct
iterations 1000
end
charge -31
task dft energy
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