Dear developers an dear community,
i try to get a really huge DFT calculation running on the Gallileo Bluegene system at CINECA. The DFT calculations have sizes of 9300 and 11000 atoms with a 6-31g* basis.
nwchem 6.3 iis compiled with
parameter (nw_max_atom =15000)
parameter (nw_max_shells = 50000)
parameter (nw_max_nbf = 50000)
In the "Running NWCHEM" i posted the errors that i obtained from my tries:
http://nwchemgit.github.io/Special_AWCforum/st/id1637/#post_5918
Basically, iI think that I hit index boundaries
rtdb_cput: abuf is too small, need=20496
texas: txs_error called 0
integer overflow,needed 443964 available 190000
Therefore, any help with making the correct adjustments in the compilation would be very much appreciated!
My kind regards
Alexander
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