BLUEGENE compilation for big number of atoms


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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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