Discussion:
Update on the NSLS XAFS course
(too old to reply)
Bruce Ravel
2007-08-17 20:08:17 UTC
Permalink
Hi folks,

Anatoly asked me to mention that there is an XAS short course at
the NSLS coming up soon:

Application of XAFS to Nanocatalysis Science
Location: Brookhaven National Laboratory
Dates: October 25-27, 2007
Website:? http://www.nsls.bnl.gov/newsroom/events/workshops/2007/exafs/


Please pass this information along to your associates and graduate
students who may benefit from learning about advanced applications of
XAFS technique to catalysis research.

B
--
Bruce Ravel ---------------------------------------------- bravel at 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/
s440697
2007-08-20 08:59:25 UTC
Permalink
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 at 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
Bruce Ravel
2007-08-20 13:15:14 UTC
Permalink
Post by s440697
Hello,
i tried to run feff with a atomcluster of 249 atoms (under linux) and got
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 at 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/
s440697
2007-08-20 14:02:58 UTC
Permalink
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/Source.html)

Thanks for your help.
Eckhard
Post by Bruce Ravel
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 at 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
s440697
2007-08-20 14:35:21 UTC
Permalink
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
Post by Bruce Ravel
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 at 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
Bruce Ravel
2007-08-20 14:37:51 UTC
Permalink
Post by s440697
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 at 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/
Bruce Ravel
2007-08-20 14:37:51 UTC
Permalink
Post by s440697
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 at 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/
s440697
2007-08-20 14:02:58 UTC
Permalink
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/Source.html)

Thanks for your help.
Eckhard
Post by Bruce Ravel
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 at 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
s440697
2007-08-20 14:35:21 UTC
Permalink
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
Post by Bruce Ravel
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 at 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
Bruce Ravel
2007-08-20 13:15:14 UTC
Permalink
Post by s440697
Hello,
i tried to run feff with a atomcluster of 249 atoms (under linux) and got
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 at 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/
joshua jason kas
2007-08-20 19:47:22 UTC
Permalink
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
Send Ifeffit mailing list submissions to
ifeffit at millenia.cars.aps.anl.gov
To subscribe or unsubscribe via the World Wide Web, visit
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When replying, please edit your Subject line so it is more specific
than "Re: Contents of Ifeffit digest..."
1. Feff for > 175 atoms (s440697 at stud.uni-goettingen.de)
2. Re: Feff for > 175 atoms (Bruce Ravel)
3. Re: Feff for > 175 atoms (s440697 at stud.uni-goettingen.de)
4. Feff for > 175 atoms (appendix) (s440697 at stud.uni-goettingen.de)
5. Re: Feff for > 175 atoms (appendix) (Bruce Ravel)
----------------------------------------------------------------------
Message: 1
Date: Mon, 20 Aug 2007 10:59:25 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: [Ifeffit] Feff for > 175 atoms
To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
Cc: Bruce Ravel <bravel at anl.gov>
<41184.134.76.41.165.1187600365.squirrel at 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
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 at 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
------------------------------
Message: 2
Date: Mon, 20 Aug 2007 08:15:14 -0500
From: Bruce Ravel <bravel at anl.gov>
Subject: Re: [Ifeffit] Feff for > 175 atoms
To: s440697 at stud.uni-goettingen.de, XAFS Analysis using Ifeffit
<ifeffit at millenia.cars.aps.anl.gov>
Message-ID: <200708200815.14582.bravel at anl.gov>
Content-Type: text/plain; charset="iso-8859-1"
Post by s440697
Hello,
i tried to run feff with a atomcluster of 249 atoms (under linux) and got
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 at 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/
------------------------------
Message: 3
Date: Mon, 20 Aug 2007 16:02:58 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: Re: [Ifeffit] Feff for > 175 atoms
To: "Bruce Ravel" <bravel at anl.gov>
Cc: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
<43756.134.76.41.165.1187618578.squirrel at 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/Source.html)
Thanks for your help.
Eckhard
Post by s440697
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 at 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
------------------------------
Message: 4
Date: Mon, 20 Aug 2007 16:35:21 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: [Ifeffit] Feff for > 175 atoms (appendix)
To: "Bruce Ravel" <bravel at anl.gov>, "XAFS Analysis using Ifeffit"
<ifeffit at millenia.cars.aps.anl.gov>
<53871.134.76.41.165.1187620521.squirrel at 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
Post by s440697
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 at 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
------------------------------
Message: 5
Date: Mon, 20 Aug 2007 09:37:51 -0500
From: Bruce Ravel <bravel at anl.gov>
Subject: Re: [Ifeffit] Feff for > 175 atoms (appendix)
To: s440697 at stud.uni-goettingen.de
Cc: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Message-ID: <200708200937.51359.bravel at anl.gov>
Content-Type: text/plain; charset="iso-8859-1"
Post by s440697
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 at 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/
------------------------------
_______________________________________________
Ifeffit mailing list
Ifeffit at millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
End of Ifeffit Digest, Vol 54, Issue 12
***************************************
Bruce Ravel
2007-08-17 20:08:17 UTC
Permalink
Hi folks,

Anatoly asked me to mention that there is an XAS short course at
the NSLS coming up soon:

Application of XAFS to Nanocatalysis Science
Location: Brookhaven National Laboratory
Dates: October 25-27, 2007
Website:? http://www.nsls.bnl.gov/newsroom/events/workshops/2007/exafs/


Please pass this information along to your associates and graduate
students who may benefit from learning about advanced applications of
XAFS technique to catalysis research.

B
--
Bruce Ravel ---------------------------------------------- bravel at 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/
s440697
2007-08-20 08:59:25 UTC
Permalink
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 at 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
joshua jason kas
2007-08-20 19:47:22 UTC
Permalink
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
Send Ifeffit mailing list submissions to
ifeffit at millenia.cars.aps.anl.gov
To subscribe or unsubscribe via the World Wide Web, visit
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
or, via email, send a message with subject or body 'help' to
ifeffit-request at millenia.cars.aps.anl.gov
You can reach the person managing the list at
ifeffit-owner at millenia.cars.aps.anl.gov
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Ifeffit digest..."
1. Feff for > 175 atoms (s440697 at stud.uni-goettingen.de)
2. Re: Feff for > 175 atoms (Bruce Ravel)
3. Re: Feff for > 175 atoms (s440697 at stud.uni-goettingen.de)
4. Feff for > 175 atoms (appendix) (s440697 at stud.uni-goettingen.de)
5. Re: Feff for > 175 atoms (appendix) (Bruce Ravel)
----------------------------------------------------------------------
Message: 1
Date: Mon, 20 Aug 2007 10:59:25 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: [Ifeffit] Feff for > 175 atoms
To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
Cc: Bruce Ravel <bravel at anl.gov>
<41184.134.76.41.165.1187600365.squirrel at 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
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 at 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
------------------------------
Message: 2
Date: Mon, 20 Aug 2007 08:15:14 -0500
From: Bruce Ravel <bravel at anl.gov>
Subject: Re: [Ifeffit] Feff for > 175 atoms
To: s440697 at stud.uni-goettingen.de, XAFS Analysis using Ifeffit
<ifeffit at millenia.cars.aps.anl.gov>
Message-ID: <200708200815.14582.bravel at anl.gov>
Content-Type: text/plain; charset="iso-8859-1"
Post by s440697
Hello,
i tried to run feff with a atomcluster of 249 atoms (under linux) and got
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 at 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/
------------------------------
Message: 3
Date: Mon, 20 Aug 2007 16:02:58 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: Re: [Ifeffit] Feff for > 175 atoms
To: "Bruce Ravel" <bravel at anl.gov>
Cc: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
<43756.134.76.41.165.1187618578.squirrel at 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/Source.html)
Thanks for your help.
Eckhard
Post by s440697
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 at 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
------------------------------
Message: 4
Date: Mon, 20 Aug 2007 16:35:21 +0200 (CEST)
From: s440697 at stud.uni-goettingen.de
Subject: [Ifeffit] Feff for > 175 atoms (appendix)
To: "Bruce Ravel" <bravel at anl.gov>, "XAFS Analysis using Ifeffit"
<ifeffit at millenia.cars.aps.anl.gov>
<53871.134.76.41.165.1187620521.squirrel at 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
Post by s440697
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 at 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
------------------------------
Message: 5
Date: Mon, 20 Aug 2007 09:37:51 -0500
From: Bruce Ravel <bravel at anl.gov>
Subject: Re: [Ifeffit] Feff for > 175 atoms (appendix)
To: s440697 at stud.uni-goettingen.de
Cc: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Message-ID: <200708200937.51359.bravel at anl.gov>
Content-Type: text/plain; charset="iso-8859-1"
Post by s440697
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 at 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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End of Ifeffit Digest, Vol 54, Issue 12
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