Nwchem(any version) and NBO (5.9) linking

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Forum >> NWChem's corner >> Compiling NWChem

Just Got Here
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2:08:28 PM PDT - Mon, Sep 3rd 2012
Hi all,
Is there is any way to link Nwchem with NBO ???
I am trying to do this from last week and i can not do this (manual do not help) . any help??
Edited On 2:09:20 PM PDT - Mon, Sep 3rd 2012 by Roon

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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2:04:07 PM PDT - Tue, Sep 4th 2012
I assume you followed http://www.nwchem-sw.org/index.php/Release61:Interface#NBO

Did you generate a nwnbo.f from the NBO source?

If so, what are your problems?

Bert


Quote:Roon Sep 3rd 10:08 pm
Hi all,
Is there is any way to link Nwchem with NBO ???
I am trying to do this from last week and i can not do this (manual do not help) . any help??

Just Got Here
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Posts 3
12:07:23 AM PDT - Thu, Sep 6th 2012
Compiling errors
Thank Bert,
Below is the error i got
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Making libraries in nbo
make[1]: warning: -jN forced in submake: disabling jobserver mode.
ifort -c -i8 -align -w -g -vec-report1 -O2 -g -I. -I../include -I/root/Desktop/Nw/nwchem-5.1.1/src/include -I/root/Desktop/Nw/nwchem-5.1.1/src/tools/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG nwnbo.F
../include/geomP.fh(114): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to [NW_MAX_GEOMS]
     parameter (max_geom      = nw_max_geoms)
^
../include/geomP.fh(117): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to a . [NW_MAX_ATOM]
     parameter (max_cent      = nw_max_atom)
^
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

I follow all the steps stated in the Nwchem site(http://www.nwchem-sw.org/index.php/Release61:Interface#NBO)
and the NBO site to (like patching.......,etc)(http://www.chem.wisc.edu/~nbo5/faq.htm Q16).
the compilation stop at building the final nwchem Lib. libnbo.a from nwnbo.o due to errors in geomP.fh.
below are the versions of Nwchem , NBO, and compilers i get the same error for all of them:
1- Nwchem Versions (5.0 , 5.1, 5.1.1 and the latest one)
2- NBO versions (5.9 , 5.0, and 5G)
3- Intel fortran (11, and 12) and gfortran.

Any help????
Edited On 12:21:50 AM PDT - Thu, Sep 6th 2012 by Roon

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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7:42:07 AM PDT - Thu, Sep 6th 2012
Weird. Could you send me the nwnbo.F file @ bert.dejong@pnnl.gov . Want to see what is up with your file. These parameters should be picked up from the nwc_const.fh, which is should always be an include file prior to the geomP.fh include file in nwnbo.F.

Bert

Quote:Roon Sep 6th 8:07 am
Thank Bert,
Below is the error i got
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Making libraries in nbo
make[1]: warning: -jN forced in submake: disabling jobserver mode.
ifort -c -i8 -align -w -g -vec-report1 -O2 -g -I. -I../include -I/root/Desktop/Nw/nwchem-5.1.1/src/include -I/root/Desktop/Nw/nwchem-5.1.1/src/tools/include -DEXT_INT -DLINUX -DLINUX64 -DIFCV8 -DIFCLINUX -DPARALLEL_DIAG nwnbo.F
../include/geomP.fh(114): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to [NW_MAX_GEOMS]
     parameter (max_geom      = nw_max_geoms)
^
../include/geomP.fh(117): error #6592: This symbol must be a defined parameter, an enumerator, or an argument of an inquiry function that evaluates to a . [NW_MAX_ATOM]
     parameter (max_cent      = nw_max_atom)
^
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

I follow all the steps stated in the Nwchem site(http://www.nwchem-sw.org/index.php/Release61:Interface#NBO)
and the NBO site to (like patching.......,etc)(http://www.chem.wisc.edu/~nbo5/faq.htm Q16).
the compilation stop at building the final nwchem Lib. libnbo.a from nwnbo.o due to errors in geomP.fh.
below are the versions of Nwchem , NBO, and compilers i get the same error for all of them:
1- Nwchem Versions (5.0 , 5.1, 5.1.1 and the latest one)
2- NBO versions (5.9 , 5.0, and 5G)
3- Intel fortran (11, and 12) and gfortran.

Any help????

Just Got Here
Threads 1
Posts 3
2:46:05 PM PDT - Mon, Sep 10th 2012
Nwchem6.1 and NBO5.9 linked and working successfully
Thanks for Bert for his comments.
1- NBO guys introduced a new routine.

There are three instances of "CALL REORDER" and one "SUBROUTINE REORDER" in nwnbo.F. What I would recommend you do is to replace

  CALL REORDER           with     CALL REORDERNBO



  SUBROUTINE REORDER     with     SUBROUTINE REORDERNBO

And, I would recommend you do this in NWChem 6.0 or NWChem 6.1.

2- Simple fix: There are two locations in the code where you have "#include "geomP.fh".

Location 1: subroutine DELSCF

Action: Change

  #include "bas.fh"

  #include "geom.fh"

  #include "geomP.fh"

To

  #include "nwc_const.fh"

  #include "bas.fh"

  #include "geom.fh"

  #include "geomP.fh"

Location 2: subroutine INTS1E

Action: Change

  #include "geom.fh"

  #include "geomP.fh"

To

  #include "nwc_const.fh"

  #include "geom.fh"

  #include "geomP.fh"

Thanks

Clicked A Few Times
Threads 14
Posts 36
12:06:03 PM PST - Tue, Feb 19th 2013
Are these changes now included in NWChem 6.1.1 (Jan 2013)?
If not, does Bert's post constitute a recommended addendum to the procedure for linking NWChem 6.1.1 to NBO 5.9?

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1:01:08 PM PST - Tue, Feb 19th 2013
NBO5 FAQ
The NBO 5 FAQ contains an entry dealing with NBO 5.9 and NWChem. However,
the information deals with the 5. NWChem releases

http://www.chem.wisc.edu/~nbo5/faq.htm

Please contact the NBO team for further assistance on NWChem 6.1.1
tcinbo@chem.wisc.edu

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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10:33:35 AM PST - Mon, Feb 25th 2013
Yes, this post will hold for NWChem 6.1.1. These changes would have to occur in the NBO code, and have to been addressed by the developers.

Bert


Quote:Jwkeller Feb 19th 8:06 pm
Are these changes now included in NWChem 6.1.1 (Jan 2013)?
If not, does Bert's post constitute a recommended addendum to the procedure for linking NWChem 6.1.1 to NBO 5.9?


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