Hi Eckhard, You did the right thing. nclusx is the parameter you want to change and you want to change it everywhere that it appears in the whole file. Bruce's suggestion to check the results is also good. Also, just so that you know, the code will eventually crash (or possibly not compile) if nclusx is set too large. There are some workarounds, but I'll leave that for another day. Cheers, Josh Kas On Mon, 20 Aug 2007, ifeffit-request@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. Feff for > 175 atoms (s440697@stud.uni-goettingen.de) 2. Re: Feff for > 175 atoms (Bruce Ravel) 3. Re: Feff for > 175 atoms (s440697@stud.uni-goettingen.de) 4. Feff for > 175 atoms (appendix) (s440697@stud.uni-goettingen.de) 5. Re: Feff for > 175 atoms (appendix) (Bruce Ravel)

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Message: 1 Date: Mon, 20 Aug 2007 10:59:25 +0200 (CEST) From: s440697@stud.uni-goettingen.de Subject: [Ifeffit] Feff for > 175 atoms To: "XAFS Analysis using Ifeffit" Cc: Bruce Ravel Message-ID: <41184.134.76.41.165.1187600365.squirrel@webmail.stud.uni-goettingen.de>

Content-Type: text/plain;charset=iso-8859-1

Hello, i tried to run feff with a atomcluster of 249 atoms (under linux) and got this message:

You specified a cluster of 249 atoms for the FMS calculation. This exceeds the hard wired limit of 175 atoms. The cluster size was reset to 175 and the calculation will continue.

Then i made a feff-run with feff84_300.exe (under windows) with the same 249-atomcluster. This worked fine. But is there a linux-version for 300 atoms? Or is there a way to make a feff-run under linux with such big cluster?

I would be very thankful for an answer :-)

sincerely yours, Eckhard Bosman

--------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany

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Message: 2 Date: Mon, 20 Aug 2007 08:15:14 -0500 From: Bruce Ravel Subject: Re: [Ifeffit] Feff for > 175 atoms To: s440697@stud.uni-goettingen.de, XAFS Analysis using Ifeffit Message-ID: <200708200815.14582.bravel@anl.gov> Content-Type: text/plain; charset="iso-8859-1"

On Monday 20 August 2007, s440697@stud.uni-goettingen.de wrote:

...

Hello, i tried to run feff with a atomcluster of 249 atoms (under linux) and got this message:

You specified a cluster of 249 atoms for the FMS calculation. This exceeds the hard wired limit of 175 atoms. The cluster size was reset to 175 and the calculation will continue.

Then i made a feff-run with feff84_300.exe (under windows) with the same 249-atomcluster. This worked fine. But is there a linux-version for 300 atoms? Or is there a way to make a feff-run under linux with such big cluster?

I would be very thankful for an answer :-)

Eckhard,

This is not a version problem, per se. The issue is how the various constants are set when Feff is compiled. When you unpack the source code for feff, you will see a whole slew of directories. One of them is called "HEADERS/". In that directory is a file called "dim.h". Near the top of that file, you will find a constant called "nclusx". In the source tarball, this parameter is set to 175, but you can change it and recompile.

Once you change that value to 300 (or whatever) and recompile Feff, you should be able to run your problem on your linux machine. I suspect (but do not know for sure) that the only difference between the windows feff84_300.exe and the normal feff84.exe is the size of the nclusx parameter.

HTH, B

-- Bruce Ravel ---------------------------------------------- bravel@anl.gov

Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793

My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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Message: 3 Date: Mon, 20 Aug 2007 16:02:58 +0200 (CEST) From: s440697@stud.uni-goettingen.de Subject: Re: [Ifeffit] Feff for > 175 atoms To: "Bruce Ravel" Cc: XAFS Analysis using Ifeffit Message-ID: <43756.134.76.41.165.1187618578.squirrel@webmail.stud.uni-goettingen.de>

Content-Type: text/plain;charset=iso-8859-1

Hello Bruce,

thanks for your fast answer. Excuse me, for the stupid question. But i can't find the packed (linux)source-code for feff with slew of directories. I only found one single file, the feff84.f or the feff84.tar.gz or the feff84.zip (which contains only the feff84.f file) on the feff-distribution webpage. (http://leonardo.phys.washington.edu/feff/Secure-area/Bin-Source-feff8/Source...)

Thanks for your help. Eckhard

...

Eckhard,

This is not a version problem, per se. The issue is how the various constants are set when Feff is compiled. When you unpack the source code for feff, you will see a whole slew of directories. One of them is called "HEADERS/". In that directory is a file called "dim.h". Near the top of that file, you will find a constant called "nclusx". In the source tarball, this parameter is set to 175, but you can change it and recompile.

Once you change that value to 300 (or whatever) and recompile Feff, you should be able to run your problem on your linux machine. I suspect (but do not know for sure) that the only difference between the windows feff84_300.exe and the normal feff84.exe is the size of the nclusx parameter.

HTH, B

--------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany

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Message: 4 Date: Mon, 20 Aug 2007 16:35:21 +0200 (CEST) From: s440697@stud.uni-goettingen.de Subject: [Ifeffit] Feff for > 175 atoms (appendix) To: "Bruce Ravel" , "XAFS Analysis using Ifeffit" Message-ID: <53871.134.76.41.165.1187620521.squirrel@webmail.stud.uni-goettingen.de>

Content-Type: text/plain;charset=iso-8859-1

Hello Bruce,

i opened the one big feff84.f file and searched for "nclusx=175" and changed this to "nclusx=300" in the whole file. Then i compiled it with f77 -o and so on. I started my feff-run and it seems to be good. Is this proceeding wise? I don't know much about such things :-/

Thanks for your help and time. Eckhard

...

Eckhard,

This is not a version problem, per se. The issue is how the various constants are set when Feff is compiled. When you unpack the source code for feff, you will see a whole slew of directories. One of them is called "HEADERS/". In that directory is a file called "dim.h". Near the top of that file, you will find a constant called "nclusx". In the source tarball, this parameter is set to 175, but you can change it and recompile.

Once you change that value to 300 (or whatever) and recompile Feff, you should be able to run your problem on your linux machine. I suspect (but do not know for sure) that the only difference between the windows feff84_300.exe and the normal feff84.exe is the size of the nclusx parameter.

HTH, B

--------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany

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Message: 5 Date: Mon, 20 Aug 2007 09:37:51 -0500 From: Bruce Ravel Subject: Re: [Ifeffit] Feff for > 175 atoms (appendix) To: s440697@stud.uni-goettingen.de Cc: XAFS Analysis using Ifeffit Message-ID: <200708200937.51359.bravel@anl.gov> Content-Type: text/plain; charset="iso-8859-1"

On Monday 20 August 2007, s440697@stud.uni-goettingen.de wrote:

...

i opened the one big feff84.f file and searched for "nclusx=175" and changed this to "nclusx=300" in the whole file. Then i compiled it with f77 -o and so on. I started my feff-run and it seems to be good. Is this proceeding wise? I don't know much about such things :-/

That seems right to me. As a test, you could compare the result on linux with nclusx=300 to what you ran on windows. If they are the same then the two are equally right (or equally wrong!).

B

-- Bruce Ravel ---------------------------------------------- bravel@anl.gov

Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793

My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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