[Ifeffit] feff question

[George Sterbinsky]

Josh,

That seems to have done the trick!

thank you,
George

On Wed, Nov 3, 2010 at 7:22 PM, Joshua Kas <joshua.j.kas at gmail.com> wrote:

> Hi George,
> The obsolete warning is probably not a big deal, however, the compilation
> should be tested since compiling with gfortran has not been well tested for
> feff7.  If you can get an old version of g77, you won't have issues.
> Otherwise, I would use the following command when running gfortran.
>
> gfortran -finit-local-zero -o feff702 feff702.f
>
> This may not work with your version of gfortran (-finit-local-zero is not
> in the manual) but if it does, the compiled feff will be less likely to have
> runtime errors.
> Cheers,
> Josh Kas
>
> I installed gfortran-4.2.3.dmg file on top of the gfortran-42-5577.pkg and
>> can now see "gfortran" in '/usr/local/bin'. I am also able to compile
>> simple
>> fortran code, but when I attempt to run Feff7 I get the following message:
>>
>> bash-3.2$ /usr/local/bin/gfortran -o feff702 feff702.f
>> feff702.f:12161.72:
>>
>>            if (den.eq.0) pause 'failure in polint'
>>                                                                       1
>> Warning: Obsolete: PAUSE statement at (1)
>> feff702.f:12226.72:
>>
>>            if (den.eq.0) pause 'failure in polint'
>>                                                                       1
>> Warning: Obsolete: PAUSE statement at (1)
>> bash-3.2$
>>
>> Any idea as to what the problem is now?
>>
>> Thank you,
>> George
>>
>>
>>
>> On Wed, Nov 3, 2010 at 3:45 PM, Matt Newville <newville at cars.uchicago.edu
>> >wrote:
>>
>> > Hi George,
>> >
>> > On Wed, Nov 3, 2010 at 2:37 PM, George Sterbinsky
>>
>> > <GeorgeSterbinsky at u.northwestern.edu> wrote:
>> > > I've also noticed that there is not a file or directory called
>> gfortran
>> > in
>> > > '/usr/local/bin'. This is what made me think I may also need to
>> install
>> > the
>>
>> > > gfortran-4.2.3.dmg file. If I do not see a file or directory called
>> > gfortran
>> > > in '/usr/local/bin' does this indicate that gfortran is not installed?
>> Is
>> > it
>> > > possible that gfortran-42-5577.pkg placed it somewhere else?
>> >
>> > Yes, those are all possible.   You need to install gfortran, find out
>> > where it is, and then run it to compile and link feff702 into an
>> > executable.    It sounds like you might want to get a local unix-savvy
>> > person who can help you....
>> >
>> > --Matt
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