Re: GU: exam20 problems

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

On Mar 27, 10:06am, Emilio San Fabian wrote:
> Subject: GU: exam20 problems
> I tried to run "runall", and  the exam20 calculation is stoped
> with a devision by zero error.
>
>
> The last lines of my output are:
>
>           -----------------
>           DENSITY CONVERGED
>           -----------------
>      TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
>      TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
>
>  FINAL ENERGY IS      -11.3005920741 AFTER   6 ITERATIONS
>  ...... END OF RHF CALCULATION ......
>
>         STEP CPU TIME =    0.03  TOTAL CPU TIME =       0.2   (   0.0 MIN) IS
> 2+
>  LOOKS =  1 ALF =  0.1000 FUNC =   -11.300592074 AMIN =  0.1000 FMIN =
> -11.30+
> forrtl: error (65): floating invalid
> Abort process (core dumped)

   Your final energy is the same as I get on an SGI box.  I'm not sure what
could be the problem, though.  Look in your compiler and see if there are
any options to do with handling floating point exceptions.

   Take care,
      Dan

-- 
Dr. Daniel L. Severance	    dan@sage.pal.roche.com (syntex.com still works)
Staff Researcher	    Work phone:(415) 354-7509 
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