[Wien] compiling of WIEN2K..11.1 version

[Laurence Marks]

While what Gavin says is correct in general, you need to determine
what the problem is yourself better by some simpler methods. From a
terminal in the main distribution directory do

cd SRC_dipan ; make

The "make" command will give you an error message. Read it, understand
it, look it up on the Wien2k mailing list to see if others have
encountered it and/or do a Google search. If, after having done this
you still do not understand it and have not found the change you need
to make then post the relevant few lines in an email.

On Mon, Aug 6, 2012 at 3:52 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> If you used the "recommended" compiler options given by Wien2k, there are
> two possible causes:
>
> 1. Environmental Variables are not set correctly.  .bashrc might not work on
> Ubuntu do to previously mentioned bug #366728
> (https://help.ubuntu.com/community/EnvironmentVariables).  So a solution is
> to create a .conf file, I believe for 32 bit Ubuntu and update 3 of
> composerxe:
>
> cd /etc/ld.so.conf.d
> sudo vi wien2k.conf
>      Add the following two lines to wien2k.conf and save the file:
>      /opt/intel/composerxe-2011.3.174/mkl/lib/ia32
>      /opt/intel/composerxe-2011.3.174/compiler/lib/ia32
> sudo ldconfig
>
> 2. Recommended compiler options are for 64 linux.  i686 => 32 bit Ubuntu.
> For 32 bit, use same "recommended" options, expect in R_LIBS where
> -lmkl_lapack95_lp64 -lmkl_intel_lp64 are replaced with -lmkl_lapack95
> -lmkl_intel, respectively.
>
> If the error is not from the above two causes, you have to check at least
> one of the compile.msg files in your message for more information on the
> cause of the error (cat $WIENROOT/SRC_aim/compile.msg).
>
> You might also consider upgrading to Wien2k 12.1 that has several 11.1 bug
> fixes and new features.
>
>
> On 8/6/2012 1:44 AM, AJAY SINGH VERMA wrote:
>
> Intel(R) Fortran Compiler XE 12.1 Update 3 for Linux*
> #33-Ubuntu SMP Sun Sep 19 20:34:50 UTC 2010 i686 GNU/Linux
>
>> From: m-koshino at aist.go.jp
>> Date: Mon, 6 Aug 2012 16:40:22 +0900
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] compiling of WIEN2K..11.1 version
>>
>> Dear Ajay,
>>
>> You should provide some more information such as ifort version.
>>
>> Some people have already discussed that WIEN2k_ver11 cannot be
>> compiled properly with some later version of ifort.
>>
>> I examined upto ifort (composer xe) update 4 works but no later version.
>> Some people use much earlier version.
>>
>> For Wien2k_ver.12, much later version of fort might work but not for sure.
>>
>> Hope this information helps you.
>>
>> Masanori Koshino
>> AIST, JAPAN
>>
>>
>>
>> On 2012/08/06, at 16:17, AJAY SINGH VERMA wrote:
>>
>> > Respected wien 2k users,
>> > Please give me the reasons why am not able to compile wien2k 11.1 in my
>> > PC with ifort..i got frustrated plzzz help and help me to come out of this
>> > problem
>> > Compilation is giving the following errors
>> > #################################################################
>> > getsgname.o getzz.o structgen.o scan_cif.o ciftbx.o hash_funcs.o
>> > test_sgname.o scan_in.o scan_octave.o
>> > Copying programs
>> > SRC_afminput/afminput
>> > WARNING: no executable found in SRC_aim. Check compile.msg in this
>> > directory
>> > SRC_arrows/arrows
>> > SRC_broadening/broadening
>> > SRC_cif2struct/cif2struct
>> > SRC_clmaddsub/clmaddsub
>> > SRC_clmcopy/clmcopy
>> > WARNING: no executable found in SRC_dipan. Check compile.msg in this
>> > directory
>> > SRC_dstart/dstart
>> > SRC_eosfit/eosfit
>> > SRC_eosfit6/eosfit6
>> > WARNING: no executable found in SRC_filtvec. Check compile.msg in this
>> > directory
>> > SRC_initelnes/initelnes
>> > SRC_initxspec/initxspec
>> > SRC_irrep/irrep
>> > SRC_joint/joint
>> > SRC_kgen/kgen
>> > SRC_kram/kram
>> > WARNING: no executable found in SRC_lapw0. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_lapw1. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_lapw2. Check compile.msg in this
>> > directory
>> > SRC_lapw3/lapw3
>> > SRC_lapw3/lapw3c
>> > SRC_lapw5/lapw5
>> > SRC_lapw5/lapw5c
>> > WARNING: no executable found in SRC_lapw7. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_lapwdm. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_lapwso. Check compile.msg in this
>> > directory
>> > SRC_lcore/lcore
>> > SRC_lorentz/lorentz
>> > SRC_lstart/lstart
>> > WARNING: no executable found in SRC_mini. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_mixer. Check compile.msg in this
>> > directory
>> > SRC_nn/nn
>> > SRC_optic/optic
>> > SRC_optic/opticc
>> > SRC_optimize/optimize
>> > SRC_orb/orb
>> > WARNING: no executable found in SRC_pairhess. Check compile.msg in this
>> > directory
>> > WARNING: no executable found in SRC_qtl. Check compile.msg in this
>> > directory
>> > SRC_reformat/reformat
>> > SRC_sgroup/sgroup
>> > SRC_spacegroup/spacegroup
>> > SRC_spaghetti/spaghetti
>> > SRC_sumpara/sumpara
>> > SRC_supercell/supercell
>> > SRC_symmetry/symmetry
>> > SRC_symmetso/symmetso
>> > SRC_telnes3/telnes3
>> > SRC_tetra/tetra
>> > SRC_txspec/txspec
>> > WARNING: no executable found in SRC_vecpratt. Check compile.msg in this
>> > directory
>> > SRC_w2web/w2web
>> > cp: `SRC_w2web/w2web' and `/home/sheetal/wein/w2web' are the same file
>> > WARNING: no executable found in SRC_structeditor/SRC_ncmsymmetry. Check
>> > compile.msg in this directory
>> > SRC_structeditor/SRC_readwrite/readwrite
>> > SRC_structeditor/SRC_struct2mol/struct2mol
>> > SRC_structeditor/SRC_structgen/structgen
>> >
>> > done.
>> >
>> > Compile time errors (if any) were:
>> > SRC_aim/compile.msg:make[1]: *** [aim] Error 1
>> > SRC_aim/compile.msg:make: *** [real] Error 2
>> > SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
>> > SRC_aim/compile.msg:make: *** [complex] Error 2
>> > SRC_dipan/compile.msg:make: *** [dipan] Error 1
>> > SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
>> > SRC_filtvec/compile.msg:make: *** [real] Error 2
>> > SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
>> > SRC_filtvec/compile.msg:make: *** [complex] Error 2
>> > SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
>> > SRC_lapw0/compile.msg:make: *** [seq] Error 2
>> > SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
>> > SRC_lapw1/compile.msg:make: *** [real] Error 2
>> > SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
>> > SRC_lapw1/compile.msg:make: *** [complex] Error 2
>> > SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
>> > SRC_lapw2/compile.msg:make: *** [real] Error 2
>> > SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
>> > SRC_lapw2/compile.msg:make: *** [complex] Error 2
>> > SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
>> > SRC_lapw7/compile.msg:make: *** [real] Error 2
>> > SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
>> > SRC_lapw7/compile.msg:make: *** [complex] Error 2
>> > SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
>> > SRC_lapwdm/compile.msg:make: *** [real] Error 2
>> > SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
>> > SRC_lapwdm/compile.msg:make: *** [complex] Error 2
>> > SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
>> > SRC_mini/compile.msg:make: *** [mini] Error 1
>> > SRC_mixer/compile.msg:make: *** [mixer] Error 1
>> > SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
>> > SRC_qtl/compile.msg:make: *** [qtl] Error 1
>> > SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
>> > SRC_structeditor/compile.msg:make: *** [all] Error 2
>> > SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1
>> > SRC_vecpratt/compile.msg:make: *** [real] Error 2
>> > SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1
>> > SRC_vecpratt/compile.msg:make: *** [complex] Error 2
>> > SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry]
>> > Error 1
>> > #####################################################
>> > Thanks in advance
>> > Ajay
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
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>
>
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi