Re: GU: exam20 problems

[evaldera@ivic.ivic.ve (Elmer Valderrama)]

:
: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)


  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?

  Greetings,

  Elmer
  evaldera@ivic.ivic.ve

-- 
"To err is human - and to blame it on a computer is even more so."