Jeff, Thanks, could you please tell me specifically what to type at the command prompt or direct me to some instructions on this part? I've never run Feff before (other than with the help of Artemis). thanks, George On Wed, Oct 27, 2010 at 2:05 PM, Jeff Terry wrote:

Hi George,

You need to have a fortran compiler installed on your Mac. You can find information on Mac OS X fortran compilers here: http://hpc.sourceforge.net/

Once you have the compilers installed, you compile the feff702.f file. You can run it from the command line using any feff.inp file.

Jeff

On Oct 27, 2010, at 12:43 PM, George Sterbinsky wrote:

...

Hi, I am hoping someone can explain to me how to run Feff 7 on a mac (OSX version 10.5.8) starting from the feff702.f file.

Thank you, George _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Following Matt's example, you would go to the directory where you build the program. You need to have a valid feff.inp file inside that directory. At the prompt (%), could be different depending on what shell you are running, type: ./feff702 It should run. Jeff On Oct 27, 2010, at 1:19 PM, Matt Newville wrote:

Hi George,

Feff6 comes built in with the Mac distributions of Ifeffit (iXAFS.app), and is at /Applications/iXAFS.app/Contents/Resources/local/bin/feff6.

Is that OK or do you really need Feff7? There's not much in Feff7 that's not in Feff6 (or a whole lot better in Feff8). FWIW, that version was built with gfortran 4.2, downloaded from http://r.research.att.com/tools/. I believe you'll need xcode installed. Once installed gfortran -o feff702 feff702.f should work.

Cheers,

--Matt

On Wed, Oct 27, 2010 at 12:43 PM, George Sterbinsky wrote:

...

Hi, I am hoping someone can explain to me how to run Feff 7 on a mac (OSX version 10.5.8) starting from the feff702.f file.

Thank you, George

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

Is it possible that I need to download and install the gfortran-4.2.3.dmg file in addition to gfortran-42-5577.pkg file? Any suggestions as to what to try would be appreciated. thanks, George On Tue, Nov 2, 2010 at 1:59 PM, George Sterbinsky < GeorgeSterbinsky@u.northwestern.edu> wrote:

Matt, Jeff and List members,

It took me some time to find a download for version of Xcode that was compatible with my OS and gfortran. I installed Xcode 3.1.4 and the gfortran-42-5577.pkg file from the link Matt sent. I put the feff702.f file and the feff.inp file in the same folder. I used the x11 terminal to cd into that folder and the tried the commands that you suggested, but neither worked. When I try "gfortran -o feff702 feff702.f" I get the message "gfortran: command not found" and when I type "./feff702" I get the message "./feff702: No such file or directory". Any idea as to what I am doing wrong or suggestions as to what to try next?

Also, to answer Matt's question: I want to use Feff7 because I am trying to compare my results to fits done my someone else, who used Feff7, and I want to change as little as possible for my analysis.

Thank you, George

On Wed, Oct 27, 2010 at 2:29 PM, Jeff Terry wrote:

...

Following Matt's example, you would go to the directory where you build the program. You need to have a valid feff.inp file inside that directory.

At the prompt (%), could be different depending on what shell you are running, type:

./feff702

It should run.

Jeff

On Oct 27, 2010, at 1:19 PM, Matt Newville wrote:

...

Hi George,

Feff6 comes built in with the Mac distributions of Ifeffit (iXAFS.app), and is at /Applications/iXAFS.app/Contents/Resources/local/bin/feff6.

Is that OK or do you really need Feff7? There's not much in Feff7 that's not in Feff6 (or a whole lot better in Feff8). FWIW, that version was built with gfortran 4.2, downloaded from http://r.research.att.com/tools/. I believe you'll need xcode installed. Once installed gfortran -o feff702 feff702.f should work.

Cheers,

--Matt

On Wed, Oct 27, 2010 at 12:43 PM, George Sterbinsky wrote:

...

Hi, I am hoping someone can explain to me how to run Feff 7 on a mac (OSX version 10.5.8) starting from the feff702.f file.

Thank you, George

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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? George On Wed, Nov 3, 2010 at 3:12 PM, Matt Newville wrote:

Hi George,

On Wed, Nov 3, 2010 at 2:07 PM, George Sterbinsky wrote:

...

Is it possible that I need to download and install the gfortran-4.2.3.dmg file in addition to gfortran-42-5577.pkg file? Any suggestions as to what to try would be appreciated.

I doubt it.

...

...

It took me some time to find a download for version of Xcode that was compatible with my OS and gfortran. I installed Xcode 3.1.4 and the gfortran-42-5577.pkg file from the link Matt sent. I put the feff702.f file and the feff.inp file in the same folder. I used the x11 terminal to cd into that folder and the tried the commands that you suggested, but neither worked. When I try "gfortran -o feff702 feff702.f" I get the message "gfortran: command not found" and when I type "./feff702" I get the message "./feff702: No such file or directory". Any idea as to what I am doing wrong or suggestions as to what to try next?

"./feff702" didn't work because, as reported, there is no file named "feff702".

That file would have been created by "gfortran -o feff702 feff702.f", but was not created because the gfortran program was not found, also as reported.

What you probably need to do is either add '/usr/local/bin' to your path before running

...

gfortran -o feff702 feff702.f

or be explicit and run

...

/usr/local/bin/gfortran -o feff702 feff702.f

Then, check that there is a file "feff702", and try to run it:

...

./feff702

...

...

Also, to answer Matt's question: I want to use Feff7 because I am trying to compare my results to fits done my someone else, who used Feff7, and I want to change as little as possible for my analysis.

OK.

--Matt _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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 wrote:

Hi George,

...

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

On Wed, Nov 3, 2010 at 2:37 PM, George Sterbinsky wrote: 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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit