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Possible reasons:
- in parallel execution, the code died on just one
processor. Unpredictable behavior may follow.
- in serial execution, the code encountered a floating-point error
and goes on producing NaNs (Not a Number) forever unless exception
handling is on (and usually it isn't). In both cases, look for one
of the reasons given above.
- maybe your calculation will take more time than you expect.
Paolo Giannozzi
2010-04-08