| 10:01:07 AM PDT - Tue, Apr 24th 2012 |
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Might have found the culprit
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Lukasz
Please ignore the posting I have just made a few minutes ago since I might have found the root cause of the problem.
The NWChem makefile structure is using a hardwired link option that limit the amount of memory to less thank 2GB (bmaxdata:0x80000000). In order to use, say 8Gb you would need to set bmaxdata:0x200000000.
This is set at line 933 of $NWCHEM_TOP/src/config/makefile.h
The line should be changed from
LDOPTIONS += -bmaxstack:0x80000000 -bmaxdata:0x80000000 # needed because of bigtoc
to
LDOPTIONS += -bmaxstack:0x80000000 -bmaxdata:0x200000000 # needed because of bigtoc
You do need to recompile nwchem to do it, but just re-link it, instead, by typing
make FC=xlf link
Let me know how it goes
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