Re: GU: exam20 problems

[dan@sage.syntex.com (Dr. Daniel L. Severance)]

>
>
>   Actually the value, E= -11.300592074, is an intermediate value (the 2nd out
>   of 19); the final is (as claimed on the heading of the exam20.inp file)
>   E= -11.3010023066 which I got on an IBM 3BT, AIX 2.3.5, compiler XLF (F77)
2.3.
>
>   If it helps, question to answer: why does the machine stops after two
steps?
>

  Ok, I misspoke, I didn't mean final energy in my output (which finished), but
the final energy in his.  The point is that whatever is going wrong, is not
affecting the energy when the error occurs.  My suggestion would be to turn on
debugging or turn on special floating point trapping if you have it.  If not
and you have access to an SGI you might be able to debug it there (though as I
said, the problem doesn't manifest itself on SGIs, but it could still be
there).
   Take care,
       Dan

-- 
Dr. Daniel L. Severance	    dan@sage.pal.roche.com (syntex.com still works)
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