Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

[Pranjal Nandi]

Sorry Peter,

I just realised the mistake. Please ignore my earlier mail. I will try to 
compile the libxc and wien2k again.

With warm regards,
Pranjal

-Original Message-
From: Wien  On Behalf Of Pranjal Nandi
Sent: Monday, March 25, 2024 4:06 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Compilation error of Libxc during installation of WIEN2K 
23.2

Dear Peter,

Thank you.

I might have downloaded it from a different website but I did compile it.

Just now I downloaded it from the link you had shared and tried to compile, 
when I gave the command autoreconf -i --force, I get this error.

autoreconf: error: 'configure.ac' is required

Kindly guide what should I do.

Thank you.

With warm regards,
Pranjal

-Original Message-
From: Wien  On Behalf Of Peter Blaha
Sent: Monday, March 25, 2024 3:59 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Compilation error of Libxc during installation of WIEN2K 
23.2

The libxc site has been moved recently to:

https://libxc.gitlab.io/

After download, you have to compile it. Did you do this ?

Then you need to configure wien2k in siteconfig properly for using libxc.



Am 25.03.2024 um 15:29 schrieb Pranjal Nandi:
> Dear All,
>
> Hello.
>
> While compiling the 23.2 version, the link mentioned in the pdf (which
> contains the codes used for the compilation) to install libxc was NOT
> working
> (http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz 
> <http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz>).
>
> So I tried to download it from other websites and did the compilation.
> The only errors I saw are as the following.
>
> Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at
> (1): No such file or directory
>
> compilation terminated.
>
> make[1]: *** [Makefile:176: libxc_mod.o] Error 1
>
> make[1]: Leaving directory '/home/pranjal2/WIEN2K/SRC_lapw0'
>
> make: *** [Makefile:129: para] Error 2
>
> It would be helpful if you could please guide me with the correct link
> to the libxc (I think it is because of downloading the libxc from
> other websites and not TDDFT).
>
> I also searched the forum regarding the same but I got comments about
> a very old version. Hence, I decided to ask the community for your
> assistance.
>
> Looking forward to your guidance.
>
> Thank you.
>
> With warm regards,
>
> Pranjal
>
>
>
> Aquest missatge, i els fitxers adjunts que hi pugui haver, pot
> contenir informació confidencial o protegida legalment i s’adreça
> exclusivament a la persona o entitat destinatària. Si no consteu com a
> destinatari final o no teniu l’encàrrec de rebre’l, no esteu
> autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo,
> copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error,
> informeu-ne el remitent i elimineu del sistema tant el missatge com els 
> fitxers adjunts que hi pugui haver.
>
> Este mensaje, y los ficheros adjuntos que pueda incluir, puede
> contener información confidencial o legalmente protegida y está
> exclusivamente dirigido a la persona o entidad destinataria. Si usted
> no consta como destinatario final ni es la persona encargada de
> recibirlo, no está autorizado a leerlo, retenerlo, modificarlo,
> distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido
> por error, informe de ello al remitente y elimine del sistema tanto el
> mensaje como los ficheros adjuntos que pueda contener.
>
> This email message and any attachments it carries may contain
> confidential or legally protected material and are intended solely for
> the individual or organization to whom they are addressed. If you are
> not the intended recipient of this message or the person responsible
> for processing it, then you are not authorized to read, save, modify,
> send, copy or disclose any part of it. If you have received the
> message by mistake, please inform the sender of this and eliminate the
> message and any attachments it carries from your account.
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

[Pranjal Nandi]

Dear Peter,

Thank you.

I might have downloaded it from a different website but I did compile it.

Just now I downloaded it from the link you had shared and tried to compile, 
when I gave the command autoreconf -i --force, I get this error.

autoreconf: error: 'configure.ac' is required

Kindly guide what should I do.

Thank you.

With warm regards,
Pranjal

-Original Message-
From: Wien  On Behalf Of Peter Blaha
Sent: Monday, March 25, 2024 3:59 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Compilation error of Libxc during installation of WIEN2K 
23.2

The libxc site has been moved recently to:

https://libxc.gitlab.io/

After download, you have to compile it. Did you do this ?

Then you need to configure wien2k in siteconfig properly for using libxc.



Am 25.03.2024 um 15:29 schrieb Pranjal Nandi:
> Dear All,
>
> Hello.
>
> While compiling the 23.2 version, the link mentioned in the pdf (which
> contains the codes used for the compilation) to install libxc was NOT
> working
> (http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz 
> <http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz>).
>
> So I tried to download it from other websites and did the compilation.
> The only errors I saw are as the following.
>
> Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at
> (1): No such file or directory
>
> compilation terminated.
>
> make[1]: *** [Makefile:176: libxc_mod.o] Error 1
>
> make[1]: Leaving directory '/home/pranjal2/WIEN2K/SRC_lapw0'
>
> make: *** [Makefile:129: para] Error 2
>
> It would be helpful if you could please guide me with the correct link
> to the libxc (I think it is because of downloading the libxc from
> other websites and not TDDFT).
>
> I also searched the forum regarding the same but I got comments about
> a very old version. Hence, I decided to ask the community for your
> assistance.
>
> Looking forward to your guidance.
>
> Thank you.
>
> With warm regards,
>
> Pranjal
>
>
>
> Aquest missatge, i els fitxers adjunts que hi pugui haver, pot
> contenir informació confidencial o protegida legalment i s’adreça
> exclusivament a la persona o entitat destinatària. Si no consteu com a
> destinatari final o no teniu l’encàrrec de rebre’l, no esteu
> autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo,
> copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error,
> informeu-ne el remitent i elimineu del sistema tant el missatge com els 
> fitxers adjunts que hi pugui haver.
>
> Este mensaje, y los ficheros adjuntos que pueda incluir, puede
> contener información confidencial o legalmente protegida y está
> exclusivamente dirigido a la persona o entidad destinataria. Si usted
> no consta como destinatario final ni es la persona encargada de
> recibirlo, no está autorizado a leerlo, retenerlo, modificarlo,
> distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido
> por error, informe de ello al remitente y elimine del sistema tanto el
> mensaje como los ficheros adjuntos que pueda contener.
>
> This email message and any attachments it carries may contain
> confidential or legally protected material and are intended solely for
> the individual or organization to whom they are addressed. If you are
> not the intended recipient of this message or the person responsible
> for processing it, then you are not authorized to read, save, modify,
> send, copy or disclose any part of it. If you have received the
> message by mistake, please inform the sender of this and eliminate the
> message and any attachments it carries from your account.
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
informació confidencial o protegida legalment i s’adreça exclusivament a la 
persona o entitat destinatària. Si no consteu com a destinatari final o no 
teniu l’encàrrec d

Re: [Wien] Compilation error of Libxc during installation of WIEN2K 23.2

[Peter Blaha]

The libxc site has been moved recently to:

https://libxc.gitlab.io/

After download, you have to compile it. Did you do this ?

Then you need to configure wien2k in siteconfig properly for using libxc.



Am 25.03.2024 um 15:29 schrieb Pranjal Nandi:

Dear All,

Hello.

While compiling the 23.2 version, the link mentioned in the pdf (which 
contains the codes used for the compilation) to install libxc was NOT 
working 
(http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz ).


So I tried to download it from other websites and did the compilation. 
The only errors I saw are as the following.


Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at 
(1): No such file or directory


compilation terminated.

make[1]: *** [Makefile:176: libxc_mod.o] Error 1

make[1]: Leaving directory '/home/pranjal2/WIEN2K/SRC_lapw0'

make: *** [Makefile:129: para] Error 2

It would be helpful if you could please guide me with the correct link 
to the libxc (I think it is because of downloading the libxc from other 
websites and not TDDFT).


I also searched the forum regarding the same but I got comments about a 
very old version. Hence, I decided to ask the community for your 
assistance.


Looking forward to your guidance.

Thank you.

With warm regards,

Pranjal



Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
informació confidencial o protegida legalment i s’adreça exclusivament a 
la persona o entitat destinatària. Si no consteu com a destinatari final 
o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, 
retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el 
contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu 
del sistema tant el missatge com els fitxers adjunts que hi pugui haver.


Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener 
información confidencial o legalmente protegida y está exclusivamente 
dirigido a la persona o entidad destinataria. Si usted no consta como 
destinatario final ni es la persona encargada de recibirlo, no está 
autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni 
a revelar su contenido. Si lo ha recibido por error, informe de ello al 
remitente y elimine del sistema tanto el mensaje como los ficheros 
adjuntos que pueda contener.


This email message and any attachments it carries may contain 
confidential or legally protected material and are intended solely for 
the individual or organization to whom they are addressed. If you are 
not the intended recipient of this message or the person responsible for 
processing it, then you are not authorized to read, save, modify, send, 
copy or disclose any part of it. If you have received the message by 
mistake, please inform the sender of this and eliminate the message and 
any attachments it carries from your account.



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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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[Wien] Compilation error of Libxc during installation of WIEN2K 23.2

[Pranjal Nandi]

Dear All,

Hello.

While compiling the 23.2 version, the link mentioned in the pdf (which contains 
the codes used for the compilation) to install libxc was NOT working 
(http://www.tddft.org/programs/libxc/down.php?file=6.2.2/libxc-6.2.2.tar.gz).

So I tried to download it from other websites and did the compilation. The only 
errors I saw are as the following.

Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at (1): No 
such file or directory
compilation terminated.
make[1]: *** [Makefile:176: libxc_mod.o] Error 1
make[1]: Leaving directory '/home/pranjal2/WIEN2K/SRC_lapw0'
make: *** [Makefile:129: para] Error 2

It would be helpful if you could please guide me with the correct link to the 
libxc (I think it is because of downloading the libxc from other websites and 
not TDDFT).

I also searched the forum regarding the same but I got comments about a very 
old version. Hence, I decided to ask the community for your assistance.

Looking forward to your guidance.

Thank you.

With warm regards,
Pranjal




Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
informacio confidencial o protegida legalment i s’adreca exclusivament a la 
persona o entitat destinataria. Si no consteu com a destinatari final o no 
teniu l’encarrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, 
modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu 
rebut per error, informeu-ne el remitent i elimineu del sistema tant el 
missatge com els fitxers adjunts que hi pugui haver.

Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener 
informacion confidencial o legalmente protegida y esta exclusivamente dirigido 
a la persona o entidad destinataria. Si usted no consta como destinatario final 
ni es la persona encargada de recibirlo, no esta autorizado a leerlo, 
retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si 
lo ha recibido por error, informe de ello al remitente y elimine del sistema 
tanto el mensaje como los ficheros adjuntos que pueda contener.

This email message and any attachments it carries may contain confidential or 
legally protected material and are intended solely for the individual or 
organization to whom they are addressed. If you are not the intended recipient 
of this message or the person responsible for processing it, then you are not 
authorized to read, save, modify, send, copy or disclose any part of it. If you 
have received the message by mistake, please inform the sender of this and 
eliminate the message and any attachments it carries from your account.
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SEARCH the MAILING-LIST at:  
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Re: [Wien] compilation error - reg

[Gavin Abo]

Thanks, you are correct in this case about .eq. being the proper choice.

Today, I did an upgrade from Ubuntu 18.04 LTS to the April 2020 release 
of Ubuntu 20.04 LTS [1].


I was able to compile WIEN2k 19.2 using the stable gfortran 9.3.0 of 
Ubuntu 20.04 LTS successfully.


Since it is easy to install the developmental gfortran 10 [2] using 
"sudo apt install gfortran-10" in Ubuntu 20.04 LTS, I compiled the tetra 
program with that and it worked fine too as seen below.  Something that 
I have noticed is that in my compile.msg for SRC_tetra I have "76 
|   DO 30 K=1,KMAX" for a warning that does not affect the compile 
but in the compile.msg at [3] that Dr. Elumalai sent there is "73 
|   DO 30 K=1,KMAX" that seems to suggest the same warning occurred 
at different line numbers of 76 and 73, respectively.  Thus, 
SRC_tetra/ados.f file the Dr. Elumalai has is most likely different from 
the one I'm using.  I'm using the original file that is part of 
WIEN2k_19.2.tar that I got today from the Code download [4] area of the 
WIEN2k website.


Of note, the full WIEN2k 19.2 compiled successfully with gfortran 10, 
but the -fallow-invalid-boz and -fallow-argument-mismatch [5] compiler 
options [6] were needed to compile some of the modules.


[1] 
https://ubuntu.com/tutorials/tutorial-upgrading-ubuntu-desktop#1-before-you-start
[2] 
https://gcc.gnu.org/wiki/GFortran/News#gfortran_10_.28current_development_version.29
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20025.html

[4] http://www.wien2k.at/reg_user/index.html
[5] https://github.com/Unidata/netcdf-fortran/issues/212
[6] 
https://gcc.gnu.org/onlinedocs/gcc-10.1.0/gfortran/Fortran-Dialect-Options.html#Fortran-Dialect-Options 



username@computername:~/WIEN2k$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 20.04 LTS
Release:    20.04
Codename:    focal
username@computername:~/WIEN2k$ gfortran-10 -v
...
gcc version 10.0.1 20200411 (experimental) [master revision 
bb87d5cc77d:75961caccb7:f883c46b4877f637e0fa5025b4d6b5c9040ec566] 
(Ubuntu 10-20200411-0ubuntu1)

...
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
 Selection: S
   Which program to recompile? tetra
...
SRC_tetra ...
...
gfortran-10  -ffree-form -O2 -ftree-vectorize -march=native 
-ffree-line-length-none -ffpe-summary=none -fallow-invalid-boz 
-fallow-argument-mismatch -c ados.f

ados.f:76:30:

76 |   DO 30 K=1,KMAX
  |  1
Warning: Fortran 2018 deleted feature: Shared DO termination label 30 at (1)
ados.f:86:72:

   86 |    10 F(I,KP)=FC(I,KPP,JJ)
| 1
Warning: Fortran 2018 deleted feature: DO termination statement which is 
not END DO or CONTINUE with label 10 at (1)

ados.f:87:24:

   87 |    20 D(KP)=EBS(KPP,JJ)
  |    1
Warning: Fortran 2018 deleted feature: DO termination statement which is 
not END DO or CONTINUE with label 20 at (1)

...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

On 5/9/2020 9:18 AM, Peter Blaha wrote:
This is an if between 2 integers and for that   .eq.   is the proper 
choice.


Only for comparison of logical variables some "clever" informatic guys 
have invented  .eqv.  instead of the old f77 standard.


Another possibility is that the .eq. in the if statement is 
problematic.  It's a little surprising that it even compiles as 
usually the .eq. works fine for ifort but does not work for 
gfortran.  For both ifort and gfortran to work, we have been having 
to change .eq. to .eqv.:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18770.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11545.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18762.html 



The information at the following links might be of interest:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18767.html 

https://gcc.gnu.org/onlinedocs/gcc-3.4.6/g77/Equivalence-Versus-Equality.html#Equivalence-Versus-Equality 

https://gcc.gnu.org/onlinedocs/gcc-10.1.0/gfortran/Bitwise-logical-operators.html#Bitwise-logical-operators 



On 5/9/2020 3:34 AM, Tran, Fabien wrote:
If the suggestion of P. Blaha does not help, remove "doit= .true." 
and rewrite it manually. Maybe there is some hidden character which 
perturbs the line.



From: Wien  on behalf of 
Peter Blaha

Sent: Saturday, May 9, 2020 8:57 AM
To:wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] compilation error - reg

Which version of gfortran are you using ?

Maybe the newest gfortran is "buggy" or is using some newest fortran
standard which has eliminated the default types of fortran.

My gfortran-8 compiles this without problem.

The offending statement:

ado

Re: [Wien] compilation error - reg

[Peter Blaha]

This is an if between 2 integers and for that   .eq.   is the proper 
choice.


Only for comparison of logical variables some "clever" informatic guys 
have invented  .eqv.  instead of the old f77 standard.


Another possibility is that the .eq. in the if statement is 
problematic.  It's a little surprising that it even compiles as usually 
the .eq. works fine for ifort but does not work for gfortran.  For both 
ifort and gfortran to work, we have been having to change .eq. to .eqv.:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18770.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11545.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18762.html

The information at the following links might be of interest:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18767.html
https://gcc.gnu.org/onlinedocs/gcc-3.4.6/g77/Equivalence-Versus-Equality.html#Equivalence-Versus-Equality
https://gcc.gnu.org/onlinedocs/gcc-10.1.0/gfortran/Bitwise-logical-operators.html#Bitwise-logical-operators

On 5/9/2020 3:34 AM, Tran, Fabien wrote:

If the suggestion of P. Blaha does not help, remove "doit= .true." and rewrite 
it manually. Maybe there is some hidden character which perturbs the line.


From: Wien  on behalf of Peter 
Blaha
Sent: Saturday, May 9, 2020 8:57 AM
To:wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] compilation error - reg

Which version of gfortran are you using ?

Maybe the newest gfortran is "buggy" or is using some newest fortran
standard which has eliminated the default types of fortran.

My gfortran-8 compiles this without problem.

The offending statement:

ados.f:79:48:

 79 |   if(kpp.eq.kselect.and.kselect.gt.0) doit= .true.
|1
Error: Cannot convert LOGICAL(4) to REAL(4) at (1)

looks innocent to me. kpp and kselect are by default integers.
Maybe you can switch-off the 2018 standard somewhere, or try to enclose
the 2 parts of the if with further brackets like:

   if((kpp.eq.kselect).and.(kselect.gt.0)) doit= .true.


Am 09.05.2020 um 04:50 schrieb Viswanathan Elumalai:

Dear Sir/Mam
Greetings
I had error while compiling the wien2k 19.2 version. I could not solve
it from my end. I searched in wien mail list, I did not see any report
in this regards. I copied the error message here and attached the
corresponding compile file.

SRC_tetra/compile.msg:Error: Cannot convert LOGICAL(4) to REAL(4) at (1)
SRC_tetra/compile.msg:make: *** [Makefile:108: ados.o] Error 1

I am looking forward your reply.
with best regards

Dr. Viswanathan Elumalai,
Assistant Professor in Physics



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at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] compilation error - reg

[Gavin Abo]

If the problem is coming from the standard used, perhaps using the 
-std=f2003, for example, will resolve the problem, refer to:


https://gcc.gnu.org/onlinedocs/gcc-10.1.0/gfortran/Fortran-Dialect-Options.html#Fortran-Dialect-Options

Another possibility is that the .eq. in the if statement is 
problematic.  It's a little surprising that it even compiles as usually 
the .eq. works fine for ifort but does not work for gfortran.  For both 
ifort and gfortran to work, we have been having to change .eq. to .eqv.:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18770.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11545.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18762.html

The information at the following links might be of interest:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18767.html
https://gcc.gnu.org/onlinedocs/gcc-3.4.6/g77/Equivalence-Versus-Equality.html#Equivalence-Versus-Equality
https://gcc.gnu.org/onlinedocs/gcc-10.1.0/gfortran/Bitwise-logical-operators.html#Bitwise-logical-operators

On 5/9/2020 3:34 AM, Tran, Fabien wrote:

If the suggestion of P. Blaha does not help, remove "doit= .true." and rewrite 
it manually. Maybe there is some hidden character which perturbs the line.


From: Wien  on behalf of Peter Blaha 

Sent: Saturday, May 9, 2020 8:57 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] compilation error - reg

Which version of gfortran are you using ?

Maybe the newest gfortran is "buggy" or is using some newest fortran
standard which has eliminated the default types of fortran.

My gfortran-8 compiles this without problem.

The offending statement:

ados.f:79:48:

 79 |   if(kpp.eq.kselect.and.kselect.gt.0) doit= .true.
|1
Error: Cannot convert LOGICAL(4) to REAL(4) at (1)

looks innocent to me. kpp and kselect are by default integers.
Maybe you can switch-off the 2018 standard somewhere, or try to enclose
the 2 parts of the if with further brackets like:

   if((kpp.eq.kselect).and.(kselect.gt.0)) doit= .true.


Am 09.05.2020 um 04:50 schrieb Viswanathan Elumalai:

Dear Sir/Mam
Greetings
I had error while compiling the wien2k 19.2 version. I could not solve
it from my end. I searched in wien mail list, I did not see any report
in this regards. I copied the error message here and attached the
corresponding compile file.

SRC_tetra/compile.msg:Error: Cannot convert LOGICAL(4) to REAL(4) at (1)
SRC_tetra/compile.msg:make: *** [Makefile:108: ados.o] Error 1

I am looking forward your reply.
with best regards

Dr. Viswanathan Elumalai,
Assistant Professor in Physics



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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] compilation error - reg

[Tran, Fabien]

If the suggestion of P. Blaha does not help, remove "doit= .true." and rewrite 
it manually. Maybe there is some hidden character which perturbs the line.


From: Wien  on behalf of Peter Blaha 

Sent: Saturday, May 9, 2020 8:57 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] compilation error - reg

Which version of gfortran are you using ?

Maybe the newest gfortran is "buggy" or is using some newest fortran
standard which has eliminated the default types of fortran.

My gfortran-8 compiles this without problem.

The offending statement:

ados.f:79:48:

79 |   if(kpp.eq.kselect.and.kselect.gt.0) doit= .true.
   |1
Error: Cannot convert LOGICAL(4) to REAL(4) at (1)

looks innocent to me. kpp and kselect are by default integers.
Maybe you can switch-off the 2018 standard somewhere, or try to enclose
the 2 parts of the if with further brackets like:

  if((kpp.eq.kselect).and.(kselect.gt.0)) doit= .true.


Am 09.05.2020 um 04:50 schrieb Viswanathan Elumalai:
> Dear Sir/Mam
> Greetings
> I had error while compiling the wien2k 19.2 version. I could not solve
> it from my end. I searched in wien mail list, I did not see any report
> in this regards. I copied the error message here and attached the
> corresponding compile file.
>
> SRC_tetra/compile.msg:Error: Cannot convert LOGICAL(4) to REAL(4) at (1)
> SRC_tetra/compile.msg:make: *** [Makefile:108: ados.o] Error 1
>
> I am looking forward your reply.
> with best regards
>
> Dr. Viswanathan Elumalai,
> Assistant Professor in Physics
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] compilation error - reg

[Peter Blaha]

Which version of gfortran are you using ?

Maybe the newest gfortran is "buggy" or is using some newest fortran 
standard which has eliminated the default types of fortran.


My gfortran-8 compiles this without problem.

The offending statement:

ados.f:79:48:

   79 |   if(kpp.eq.kselect.and.kselect.gt.0) doit= .true.
  |1
Error: Cannot convert LOGICAL(4) to REAL(4) at (1)

looks innocent to me. kpp and kselect are by default integers.
Maybe you can switch-off the 2018 standard somewhere, or try to enclose 
the 2 parts of the if with further brackets like:


 if((kpp.eq.kselect).and.(kselect.gt.0)) doit= .true.


Am 09.05.2020 um 04:50 schrieb Viswanathan Elumalai:

Dear Sir/Mam
Greetings
I had error while compiling the wien2k 19.2 version. I could not solve 
it from my end. I searched in wien mail list, I did not see any report 
in this regards. I copied the error message here and attached the 
corresponding compile file.


SRC_tetra/compile.msg:Error: Cannot convert LOGICAL(4) to REAL(4) at (1)
SRC_tetra/compile.msg:make: *** [Makefile:108: ados.o] Error 1

I am looking forward your reply.
with best regards

Dr. Viswanathan Elumalai,
Assistant Professor in Physics



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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] compilation error - reg

[Viswanathan Elumalai]

Dear Sir/Mam
Greetings
I had error while compiling the wien2k 19.2 version. I could not solve it
from my end. I searched in wien mail list, I did not see any report in this
regards. I copied the error message here and attached the corresponding
compile file.

SRC_tetra/compile.msg:Error: Cannot convert LOGICAL(4) to REAL(4) at (1)
SRC_tetra/compile.msg:make: *** [Makefile:108: ados.o] Error 1

I am looking forward your reply.
with best regards

Dr. Viswanathan Elumalai,
Assistant Professor in Physics


compile.msg
Description: Binary data
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Re: [Wien] Compilation error with libxc

[Dr. K. C. Bhamu]

Thank you Prof, Peter

I put FC=ifort when libxc was installed.

The below reply may hel me but, its mixed so could not get it. Please help
to keep it in parts (the blue one),

try with this: i compiled wien2k_16.1 and it worked parfactly.
install_libxc3.00sudoapt-get install *autoconfsudoapt-get install
libtoolautoreconf-i.*/configureFC=ifort CC=iccmake,make check, (make checl |tee
results)sudomake installPath :/opt/etsf/lib/

Sincerely

Bhamu





On Tue, Dec 27, 2016 at 3:15 PM, Peter Blaha 
wrote:

>
>
> On 12/24/2016 03:24 PM, Dr. K. C. Bhamu wrote:
>
>> Dear Users,
>> I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on
>> Lenovo laptop with ifort+cc (2015).
>>
>> If I install with LIBXC, I am getting below error(compile.msg file is
>> attached here):
>>
>> Compile time errors (if any) were:
>> SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was
>> not generated by any release of this compiler.   [XC_F03_LIB_M]
>>
>
>
> When you install the libxc you probably have to tell him, that your
> fortran compiler is ifort (and not gfortran).
>
>
>
>
>
> SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type
>> name has not been declared.   [XC_F03_FUNC_T]
>> SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type
>> name has not been declared.   [XC_F03_FUNC_INFO_T]
>> SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FUNC]
>> SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_UNPOLARIZED]
>> SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_INFO]
>> SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_F03_FUNC_GET_INFO]
>> SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not
>> have a type, and must have an explicit type.
>>  [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(163): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(196)

Re: [Wien] Compilation error with libxc

[Peter Blaha]

On 12/24/2016 03:24 PM, Dr. K. C. Bhamu wrote:

Dear Users,
I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on
Lenovo laptop with ifort+cc (2015).

If I install with LIBXC, I am getting below error(compile.msg file is
attached here):

Compile time errors (if any) were:
SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was
not generated by any release of this compiler.   [XC_F03_LIB_M]



When you install the libxc you probably have to tell him, that your 
fortran compiler is ifort (and not gfortran).







SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type
name has not been declared.   [XC_F03_FUNC_T]
SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type
name has not been declared.   [XC_F03_FUNC_INFO_T]
SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FUNC]
SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
have a type, and must have an explicit type.   [XC_UNPOLARIZED]
SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
have a type, and must have an explicit type.   [XC_INFO]
SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
have a type, and must have an explicit type.   [XC_F03_FUNC_GET_INFO]
SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not
have a type, and must have an explicit type.   [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(163): error #6608: In a CASE
statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
  [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
statement, the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
statement, the case-value must be a constant expression.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a CASE
statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
  [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
statement, the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
statement, the case-value must be a constant expression.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a CASE
statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
  [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
statement, the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
statement, the case-value must be a constant expression.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a CASE
statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
  [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE
statement, the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE
statement, the case-value must be a constant expression.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE
statement, the case-value must be of type INTEGER, CHARACTER, or
LOGICAL.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:/tmp/ifort150RO5.i(813): catastrophic error: Too
many errors, exiting
SRC_lapw0/compile.msg:make[1]: *** [inputpars.o] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Erro

Re: [Wien] Compilation error with libxc

[Nacir GUECHI]

try with this: i compiled wien2k_16.1 and it worked parfactly. 
install_libxc3.00sudoapt-get install autoconfsudoapt-get install 
libtoolautoreconf-i./configureFC=ifort CC=iccmake,make check, (make checl |tee 
results)sudomake installPath :/opt/etsf/lib/  
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Samedi 24 décembre 2016 15h25, Dr. K. C. Bhamu  a 
écrit :
 

 Dear Users,I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS 
on Lenovo laptop with ifort+cc (2015).
If I install with LIBXC, I am getting below error(compile.msg file is attached 
here):
Compile time errors (if any) were:SRC_lapw0/compile.msg:inputpars.F(6): error 
#7013: This module file was not generated by any release of this compiler.   
[XC_F03_LIB_M]SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived 
type name has not been declared.   
[XC_F03_FUNC_T]SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived 
type name has not been declared.   
[XC_F03_FUNC_INFO_T]SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This 
name does not have a type, and must have an explicit type.   
[XC_FUNC]SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does 
not have a type, and must have an explicit type.   
[XC_UNPOLARIZED]SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name 
does not have a type, and must have an explicit type.   
[XC_INFO]SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does 
not have a type, and must have an explicit type.   
[XC_F03_FUNC_GET_INFO]SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This 
name does not have a type, and must have an explicit type.   
[XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(163): error 
#6608: In a CASE statement, the case-expr must be of type INTEGER, CHARACTER, 
or LOGICAL.   
[XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(164): error 
#6404: This name does not have a type, and must have an explicit type.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE 
statement, the case-value must be a constant expression.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE 
statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name 
does not have a type, and must have an explicit type.   
[XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a 
CASE statement, the case-value must be a constant expression.   
[XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a 
CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.  
 [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a 
CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(174): error 
#6601: In a CASE statement, the case-value must be a constant expression.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE 
statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE 
statement, the case-value must be a constant expression.   
[XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a 
CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.  
 [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a 
CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(190): error 
#6601: In a CASE statement, the case-value must be a constant expression.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE 
statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE 
statement, the case-value must be a constant expression.   
[XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a 
CASE statement, the case-value must be of type INTEGER, CHARACTER, or LOGICAL.  
 [XC_FAMILY_HYB_MGGA]SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a 
CASE statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.   
[XC_F03_FUNC_INFO_GET_FAMILY]SRC_lapw0/compile.msg:inputpars.F(196): error 
#6601: In a CASE statement, the case-value must be a constant expression.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE 
statement, the case-value must be of type

[Wien] Compilation error with libxc

[Dr. K. C. Bhamu]

Dear Users,
I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on
Lenovo laptop with ifort+cc (2015).

If I install with LIBXC, I am getting below error(compile.msg file is
attached here):

Compile time errors (if any) were:
SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was not
generated by any release of this compiler.   [XC_F03_LIB_M]
SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type name
has not been declared.   [XC_F03_FUNC_T]
SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type name
has not been declared.   [XC_F03_FUNC_INFO_T]
SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FUNC]
SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
have a type, and must have an explicit type.   [XC_UNPOLARIZED]
SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
have a type, and must have an explicit type.   [XC_INFO]
SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
have a type, and must have an explicit type.   [XC_F03_FUNC_GET_INFO]
SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not
have a type, and must have an explicit type.   [XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(163): error #6608: In a CASE statement,
the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
have a type, and must have an explicit type.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a CASE statement,
the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a CASE statement,
the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a CASE statement,
the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_F03_FUNC_INFO_GET_FAMILY]
SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE statement,
the case-value must be of type INTEGER, CHARACTER, or LOGICAL.
[XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:/tmp/ifort150RO5.i(813): catastrophic error: Too many
errors, exiting
SRC_lapw0/compile.msg:make[1]: *** [inputpars.o] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue

Please suggest me how to

Re: [Wien] Compilation error

[Temuujin Bayaraa]

Dear all,

I have corrected my mistake and successfully compiled with mpi. Thank you
all.

On Fri, Oct 9, 2015 at 11:47 AM, Temuujin Bayaraa 
wrote:

> Dear Gavin Abo and others,
>
> I have corrected previous errors and now i am stuck with only with lapw0:
>
> Compile time errors (if any) were:
> SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
> SRC_lapw0/compile.msg:make: *** [para] Error 2
>
> The error:
> /home/temuujin/local/lib/libfftw3_mpi.a(api.o): In function
> `bogosity_hook':
> api.c:(.text+0x50c): undefined reference to `ompi_mpi_comm_null'
> /home/temuujin/local/lib/libfftw3_mpi.a(api.o): In function
> `nowisdom_hook':
> api.c:(.text+0x55c): undefined reference to `ompi_mpi_comm_null'
> /home/temuujin/local/lib/libfftw3_mpi.a(api.o): In function
> `wisdom_ok_hook':
> api.c:(.text+0x607): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x66d): undefined reference to `ompi_mpi_unsigned'
> api.c:(.text+0x6a8): undefined reference to `ompi_mpi_op_land'
> api.c:(.text+0x6ad): undefined reference to `ompi_mpi_int'
> /home/temuujin/local/lib/libfftw3_mpi.a(api.o): In function `cost_hook':
> api.c:(.text+0x737): undefined reference to `ompi_mpi_comm_null'
> api.c:(.text+0x740): undefined reference to `ompi_mpi_op_max'
> api.c:(.text+0x750): undefined reference to `ompi_mpi_op_sum'
> api.c:(.text+0x755): undefined reference to `ompi_mpi_double'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_broadcast_wisdom_f03':
> f03-wrap.c:(.text+0x5): undefined reference to `MPI_Comm_f2c'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_gather_wisdom_f03':
> f03-wrap.c:(.text+0x25): undefined reference to `MPI_Comm_f2c'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_plan_dft_c2r_3d_f03':
> f03-wrap.c:(.text+0x77): undefined reference to `MPI_Comm_f2c'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_plan_dft_c2r_2d_f03':
> f03-wrap.c:(.text+0xed): undefined reference to `MPI_Comm_f2c'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o): In function
> `fftw_mpi_plan_dft_c2r_f03':
> f03-wrap.c:(.text+0x15c): undefined reference to `MPI_Comm_f2c'
> /home/temuujin/local/lib/libfftw3_mpi.a(f03-wrap.o):f03-wrap.c:(.text+0x1d5):
> more undefined references to `MPI_Comm_f2c' follow
> /home/temuujin/local/lib/libfftw3_mpi.a(transpose-alltoall.o): In function
> `apply':
> transpose-alltoall.c:(.text+0x648): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x654): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x6da): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x734): undefined reference to
> `ompi_mpi_double'
> transpose-alltoall.c:(.text+0x777): undefined reference to
> `ompi_mpi_double'
> /home/temuujin/local/lib/libfftw3_mpi.a(transpose-alltoall.o):transpose-alltoall.c:(.text+0x780):
> more undefined references to `ompi_mpi_double' follow
> /home/temuujin/local/lib/libfftw3_mpi.a(any-true.o): In function
> `fftw_mpi_any_true':
> any-true.c:(.text+0x9): undefined reference to `ompi_mpi_op_lor'
> any-true.c:(.text+0x1c): undefined reference to `ompi_mpi_int'
> /home/temuujin/local/lib/libfftw3_mpi.a(wisdom-api.o): In function
> `fftw_mpi_broadcast_wisdom':
> wisdom-api.c:(.text+0x37): undefined reference to `ompi_mpi_unsigned_long'
> wisdom-api.c:(.text+0x5e): undefined reference to `ompi_mpi_char'
> wisdom-api.c:(.text+0xb9): undefined reference to `ompi_mpi_unsigned_long'
> wisdom-api.c:(.text+0xd8): undefined reference to `ompi_mpi_char'
> /home/temuujin/local/lib/libfftw3_mpi.a(wisdom-api.o): In function
> `fftw_mpi_gather_wisdom':
> wisdom-api.c:(.text+0x1b9): undefined reference to `ompi_mpi_unsigned_long'
> wisdom-api.c:(.text+0x1ed): undefined reference to `ompi_mpi_char'
> wisdom-api.c:(.text+0x29f): undefined reference to `ompi_mpi_unsigned_long'
> wisdom-api.c:(.text+0x2c7): undefined reference to `ompi_mpi_char'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/temuujin/Wien2k/Wien2k/SRC_lapw0'
> make: *** [para] Error 2
>
> Please help me. I have attached compile file.
>
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Re: [Wien] Compilation error

[Gavin Abo]

ld: cannot find -lmkl_scalapack_lp64


In particular, it cannot find the scalapack library file 
(libmkl_scalapack_lp64.so).  Your environment variables are probably set 
correctly, else you would probably have more errors.  The 
libmkl_scalapack_lp64.so used to be installed by default, but they have 
changed that starting with mkl 11.1.  You likely have to ask your 
cluster administrator to install the cluster support component for mkl.  
Refer to:


https://software.intel.com/en-us/forums/intel-math-kernel-library/topic/474033
https://software.intel.com/en-us/articles/intelr-mkl-new-install-option
https://software.intel.com/en-us/articles/intel-mkl-111-install-guide
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SEARCH the MAILING-LIST at:  
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Re: [Wien] Compilation error

[Fecher, Gerhard]

ld: cannot find -lmkl_scalapack_lp64
means that the linker cannot find a library, please check your setup of the 
frortran compiler and mkl
and check your envronment variables: LD_LIBRARY_PATH
with siteconfig_lapw check the settings for: LDFLAGS, R_LIBS, and RP_LIBS

the path should be everywhere the same and the library shoould be locatetd in 
the given directory.

check that everything is typed correctly, maybe you just have a typo in some 
file.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Temuujin Bayaraa 
[foxtemuu...@gmail.com]
Gesendet: Donnerstag, 1. Oktober 2015 06:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Compilation error

Thank you Mr. Gavin Abo and sorry for this late reply.

I have compiled mpif90 with ifort and got following error:

Compile time errors (if any) were:
SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2
SRC_lapwso/compile.msg:make[1]: *** [lapwso_mpi] Error 1
SRC_lapwso/compile.msg:make: *** [para] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmr_mpi] Error 1
SRC_nmr/compile.msg:make: *** [rp] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmrc_mpi] Error 1
SRC_nmr/compile.msg:make: *** [cp] Error 2

in dstart compile,msg:

ld: cannot find -lmkl_scalapack_lp64

i have attached the compile.msg.

Please help me on this. I have looked around Mailing list and it seems i can 
not find right solution for this.

On Thu, May 21, 2015 at 2:56 PM, Gavin Abo 
mailto:gs...@crimson.ua.edu>> wrote:
It looks like you have two problems.

1) make[1]: ifort: Command not found

It looks like cannot find your installed ifort.  Did you source compilervars.sh 
in .bashrc?

2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
buffered_io -DFFTW3 -I/home/temuujin/local/include  -DParallel -c module.F
gfortran: buffered_io: No such file or directory
gfortran: unrecognized option '-prec_div'

It looks like your mpif90 is probably compiled with gfortran.  Did you compile 
mpif90 with ifort?

On Thu, May 21, 2015 at 12:27 AM, Temuujin Bayaraa 
mailto:foxtemuu...@gmail.com>> wrote:
Thank you for the reply sir,

My supervisor is away on business and i do not have username and passport to 
download latest version. I have attached my compile message of dstart. I have 
fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc compilers but i 
ran into this problem when i wanted to do some calculations on Cluster (Rocks 
6.1) with intel compilers. Can you please look into my compile message?

On Mon, May 18, 2015 at 11:17 PM, Gavin Abo 
mailto:gs...@crimson.ua.edu>> wrote:
First, install the latest WIEN2k version (14.2) unless you want to experience 
the frustration of the WIEN2k 13.1 bugs listed at

http://www.wien2k.at/reg_user/updates/

Second, regarding the errors like f951: error: unrecognized command line option 
"-ip", if you do a google search, it looks like f951 might be a gfortran error. 
 So you might have specified a gfortran compiler instead of an ifort compiler 
for the fortran compiler during siteconfig.  As it says, check the compile.msg 
file in SRC_dstart, because the information in the compile.msg file might make 
it more clear as to what exactly went wrong.


On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
Dear Wien2k users,

I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer Xe 2013 
SP1 installed.
I chose following in the compilation:
System : I ; linuxfc
Compiler: ifort, icc
Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume   buffered_io
 FFTW options:-DFFTW3 -I/home/temuujin/local/include
 Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
 Preprocessor flags   '-DPa

Re: [Wien] Compilation error

[Temuujin Bayaraa]

Thank you Mr. Gavin Abo and sorry for this late reply.

I have compiled mpif90 with ifort and got following error:

Compile time errors (if any) were:
SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2
SRC_lapwso/compile.msg:make[1]: *** [lapwso_mpi] Error 1
SRC_lapwso/compile.msg:make: *** [para] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmr_mpi] Error 1
SRC_nmr/compile.msg:make: *** [rp] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmrc_mpi] Error 1
SRC_nmr/compile.msg:make: *** [cp] Error 2

in dstart compile,msg:

ld: cannot find -lmkl_scalapack_lp64

i have attached the compile.msg.

Please help me on this. I have looked around Mailing list and it seems i
can not find right solution for this.

On Thu, May 21, 2015 at 2:56 PM, Gavin Abo  wrote:

> It looks like you have two problems.
>
> 1) make[1]: ifort: Command not found
>
> It looks like cannot find your installed ifort.  Did you source
> compilervars.sh in .bashrc?
>
> 2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -assume buffered_io -DFFTW3 -I/home/temuujin/local/include  -DParallel -c
> module.F
> gfortran: buffered_io: No such file or directory
> gfortran: unrecognized option '-prec_div'
>
> It looks like your mpif90 is probably compiled with gfortran.  Did you
> compile mpif90 with ifort?
>
> On Thu, May 21, 2015 at 12:27 AM, Temuujin Bayaraa 
> wrote:
>
>> Thank you for the reply sir,
>>
>> My supervisor is away on business and i do not have username and passport
>> to download latest version. I have attached my compile message of dstart. I
>> have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
>> compilers but i ran into this problem when i wanted to do some calculations
>> on Cluster (Rocks 6.1) with intel compilers. Can you please look into my
>> compile message?
>>
>> On Mon, May 18, 2015 at 11:17 PM, Gavin Abo  wrote:
>>
>>> First, install the latest WIEN2k version (14.2) unless you want to
>>> experience the frustration of the WIEN2k 13.1 bugs listed at
>>>
>>> http://www.wien2k.at/reg_user/updates/
>>>
>>> Second, regarding the errors like f951: error: unrecognized command line
>>> option "-ip", if you do a google search, it looks like f951 might be a
>>> gfortran error.  So you might have specified a gfortran compiler instead of
>>> an ifort compiler for the fortran compiler during siteconfig.  As it says,
>>> check the compile.msg file in SRC_dstart, because the information in the
>>> compile.msg file might make it more clear as to what exactly went wrong.
>>>
>>>
>>> On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
>>>
 Dear Wien2k users,

 I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer
 Xe 2013 SP1 installed.
 I chose following in the compilation:
 System : I ; linuxfc
 Compiler: ifort, icc
 Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
 -traceback -assume   buffered_io
  FFTW options:-DFFTW3 -I/home/temuujin/local/include
  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
 -pthread
  Preprocessor flags   '-DParallel'
  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
 -lmkl_intel_thread -lmkl_core -openmp -lpthread
  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib

 And after compilation, i get following error:

 SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
 SRC_dstart/compile.msg:make: *** [seq] Error 2
 SRC_dstart/compile.msg:f951: error: unrecognized command line option
 "-ip"
 SRC_dstart/compile.msg:f951: error: unrecognized command line option
 "-mp1"
 SRC_dstart/compile.msg:f951: error: unrecognized command line option
 "-assume"
 SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
 SRC_dstart/compile.msg:make: *** [para] Error 2
 SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
 SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
 SRC_hf/compile.msg:f951: error: unrecognized command line option
 "-assume"
 SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
 SRC_hf/compile.msg:make: *** [rp] Error 2
 SRC_hf/compile.msg:f951: error: unrecognized c

Re: [Wien] Compilation error

[Gavin Abo]

It looks like you have two problems.

1) make[1]: ifort: Command not found

It looks like cannot find your installed ifort.  Did you source
compilervars.sh in .bashrc?

2) mpif90 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home/temuujin/local/include  -DParallel -c
module.F
gfortran: buffered_io: No such file or directory
gfortran: unrecognized option '-prec_div'

It looks like your mpif90 is probably compiled with gfortran.  Did you
compile mpif90 with ifort?

On Thu, May 21, 2015 at 12:27 AM, Temuujin Bayaraa 
wrote:

> Thank you for the reply sir,
>
> My supervisor is away on business and i do not have username and passport
> to download latest version. I have attached my compile message of dstart. I
> have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
> compilers but i ran into this problem when i wanted to do some calculations
> on Cluster (Rocks 6.1) with intel compilers. Can you please look into my
> compile message?
>
> On Mon, May 18, 2015 at 11:17 PM, Gavin Abo  wrote:
>
>> First, install the latest WIEN2k version (14.2) unless you want to
>> experience the frustration of the WIEN2k 13.1 bugs listed at
>>
>> http://www.wien2k.at/reg_user/updates/
>>
>> Second, regarding the errors like f951: error: unrecognized command line
>> option "-ip", if you do a google search, it looks like f951 might be a
>> gfortran error.  So you might have specified a gfortran compiler instead of
>> an ifort compiler for the fortran compiler during siteconfig.  As it says,
>> check the compile.msg file in SRC_dstart, because the information in the
>> compile.msg file might make it more clear as to what exactly went wrong.
>>
>>
>> On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
>>
>>> Dear Wien2k users,
>>>
>>> I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer
>>> Xe 2013 SP1 installed.
>>> I chose following in the compilation:
>>> System : I ; linuxfc
>>> Compiler: ifort, icc
>>> Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>>> -traceback -assume   buffered_io
>>>  FFTW options:-DFFTW3 -I/home/temuujin/local/include
>>>  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>>> -pthread
>>>  Preprocessor flags   '-DParallel'
>>>  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
>>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>>  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib
>>>
>>> And after compilation, i get following error:
>>>
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
>>> SRC_dstart/compile.msg:make: *** [seq] Error 2
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-ip"
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
>>> SRC_dstart/compile.msg:make: *** [para] Error 2
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_hf/compile.msg:make: *** [rp] Error 2
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>>> SRC_hf/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_hf/compile.msg:make: *** [cp] Error 2
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw0/compile.msg:make: *** [para] Error 2
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw1/compile.msg:make: *** [rp] Error 2
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>>> "-assume"
>>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>>> SRC_lapw1/compile.msg:make: *** [cp] Error 2
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>>> "-mp1"
>>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>>> "-

Re: [Wien] Compilation error

[Temuujin Bayaraa]

Thank you for the reply sir,

My supervisor is away on business and i do not have username and passport
to download latest version. I have attached my compile message of dstart. I
have fully running Wien2k on normal i7 Ubuntu witch gfortran and gcc
compilers but i ran into this problem when i wanted to do some calculations
on Cluster (Rocks 6.1) with intel compilers. Can you please look into my
compile message?

On Mon, May 18, 2015 at 11:17 PM, Gavin Abo  wrote:

> First, install the latest WIEN2k version (14.2) unless you want to
> experience the frustration of the WIEN2k 13.1 bugs listed at
>
> http://www.wien2k.at/reg_user/updates/
>
> Second, regarding the errors like f951: error: unrecognized command line
> option "-ip", if you do a google search, it looks like f951 might be a
> gfortran error.  So you might have specified a gfortran compiler instead of
> an ifort compiler for the fortran compiler during siteconfig.  As it says,
> check the compile.msg file in SRC_dstart, because the information in the
> compile.msg file might make it more clear as to what exactly went wrong.
>
>
> On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:
>
>> Dear Wien2k users,
>>
>> I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer
>> Xe 2013 SP1 installed.
>> I chose following in the compilation:
>> System : I ; linuxfc
>> Compiler: ifort, icc
>> Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> -traceback -assume   buffered_io
>>  FFTW options:-DFFTW3 -I/home/temuujin/local/include
>>  Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
>> -pthread
>>  Preprocessor flags   '-DParallel'
>>  R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib
>>
>> And after compilation, i get following error:
>>
>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
>> SRC_dstart/compile.msg:make: *** [seq] Error 2
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>> "-mp1"
>> SRC_dstart/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
>> SRC_dstart/compile.msg:make: *** [para] Error 2
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_hf/compile.msg:make: *** [rp] Error 2
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
>> SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_hf/compile.msg:make: *** [cp] Error 2
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw0/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw0/compile.msg:make: *** [para] Error 2
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw1/compile.msg:make: *** [rp] Error 2
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw1/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw1/compile.msg:make: *** [cp] Error 2
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw2/compile.msg:make: *** [rp] Error 2
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
>> SRC_lapw2/compile.msg:f951: error: unrecognized command line option
>> "-assume"
>> SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
>> SRC_lapw2/compile.msg:make: *** [cp] Error 2
>>
>> Would really appreciate help on this one.
>>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-

Re: [Wien] Compilation error

[Gavin Abo]

First, install the latest WIEN2k version (14.2) unless you want to 
experience the frustration of the WIEN2k 13.1 bugs listed at


http://www.wien2k.at/reg_user/updates/

Second, regarding the errors like f951: error: unrecognized command line 
option "-ip", if you do a google search, it looks like f951 might be a 
gfortran error.  So you might have specified a gfortran compiler instead 
of an ifort compiler for the fortran compiler during siteconfig.  As it 
says, check the compile.msg file in SRC_dstart, because the information 
in the compile.msg file might make it more clear as to what exactly went 
wrong.


On 5/18/2015 1:04 AM, Temuujin Bayaraa wrote:

Dear Wien2k users,

I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel 
Composer Xe 2013 SP1 installed.

I chose following in the compilation:
System : I ; linuxfc
Compiler: ifort, icc
Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume   buffered_io

 FFTW options:-DFFTW3 -I/home/temuujin/local/include
 Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
-pthread

 Preprocessor flags   '-DParallel'
 R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

 FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib

And after compilation, i get following error:

SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
SRC_dstart/compile.msg:make: *** [seq] Error 2
SRC_dstart/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_dstart/compile.msg:f951: error: unrecognized command line option 
"-mp1"
SRC_dstart/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw0/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option 
"-assume"

SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2

Would really appreciate help on this one.


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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Compilation error

[Temuujin Bayaraa]

Dear Wien2k users,

I am installing Wien2k 13.1 on Red Hat (Cluster). I have Intel Composer Xe
2013 SP1 installed.
I chose following in the compilation:
System : I ; linuxfc
Compiler: ifort, icc
Compiler options:  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume   buffered_io
 FFTW options:-DFFTW3 -I/home/temuujin/local/include
 Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
-pthread
 Preprocessor flags   '-DParallel'
 R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
 FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/home/temuujin/local/lib

And after compilation, i get following error:

SRC_dstart/compile.msg:make[1]: *** [module.o] Error 127
SRC_dstart/compile.msg:make: *** [seq] Error 2
SRC_dstart/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_dstart/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_dstart/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_dstart/compile.msg:make[1]: *** [module.o] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_hf/compile.msg:f951: error: unrecognized command line option "-assume"
SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw0/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw0/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw1/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-ip"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option "-mp1"
SRC_lapw2/compile.msg:f951: error: unrecognized command line option
"-assume"
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2

Would really appreciate help on this one.
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Re: [Wien] Compilation error in IRelast and lapwso

[lung Fermin]

Thanks Prof. Blaha. The error msg in IRelast and lapwso are gone after
modifying the source code.

As I mentioned in the previous email, I noticed some WARNING messages on
the fly when compiling the codes in siteconfig. They were not reported in
the "error" message at the end. I am wondering whether these WARNING would
also affect the calculations. I have checked through the compile.msg in
every SRC_xxx directory. I think that the WARNING is mainly due to the
incompatibility in F77 and F95. For examples, the ASSIGN statement was not
available in F95. I tried to comment in the codes for the lines like
'ASSIGN (2220) to iform1' and replaced iform1 by 2220 in the corresponding
READ/WRITE format. This works fine. However, there are still some other
kind of WARNING which I am not sure how to due with. They are listed at the
end of the email (Sorry that the list is still a bit long even I have tried
to summarize them). Any suggestions would be appreciated.

Thanks.
Fermin

List of WARNING:

-

SRC_joint

opt1.f:57.21:

  COMMON /INTNEW/ V,EPS,BEGIN,STEP,PP,DOM,PIMEAN,AA,A0,BB,B0,PI0,G,G1,G2

 1

Warning: Named COMMON block 'intnew' at (1) shall be of the same size

SRC_lapw1

select.f:233.9:

  DO EI=EA,EB,DDE

 1

Warning: Deleted feature: Loop variable at (1) must be integer

SRC_lapw7

main.frc_tmp_.f:458.32:

assign 2220 to IFORM

1

Warning: Deleted feature: ASSIGN statement at (1)

main.frc_tmp_.f:460.32:

assign 2230 to IFORM

1

Warning: Deleted feature: ASSIGN statement at (1)

main.frc_tmp_.f:667.20:

WRITE(2,IFORM)IEABS,E

1

Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)

main.frc_tmp_.f:686.20:

WRITE(2,IFORM)IEABS,E,DATMIN,DATMAX

1

Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)

SRC_lcore

insld.f:21.9:

  ,4HG   /

 1

Warning: Extension: Hollerith constant at (1)



insld.f:20.19:

  DATA TTIRE/4HS   ,4HP*  ,4HP   ,4HD*  ,4HD   ,4HF*  ,4HF   ,4HG*   &

   1

Warning: Extension: Conversion from HOLLERITH to REAL(8) at (1)

SRC_mini

port.inc:3.22:

Included at nn.f:9:



common /port3/touchoffset,modeused,trustrad

  1

Warning: Padding of 4 bytes required before 'trustrad' in COMMON 'port3' at
(1); reorder elements or use - fno-align-commons



SRC_mixer

RegM2.F:111.12:

 DO DT=DHIGH,DLOW,DSTEP

1

Warning: Deleted feature: Loop variable at (1) must be integer



TrustStep.F:159.4:

1100continue

1

TrustStep.F:266.26:

GOTO 1100

  2

Warning: Label at (1) is not in the same block as the GOTO statement at (2)

SRC_nmr

make_alms_tmp_.F:349.18:

   do mj=-jcore,jcore+0.1d0

  1

Warning: Deleted feature: Loop variable at (1) must be integer

SRC_structeditor

ludcmp.f:18.59:

 IF (AAMAX.EQ.ZERO) PAUSE 'LUDCMP: SINGULAR MATRIX'

   1

Warning: Deleted feature: PAUSE statement at (1)



pov.f:326.21:

   assign 3 to iform1

 1

Warning: Deleted feature: ASSIGN statement at (1)

pov.f:327.38:

   if (iatfin.eq.1) assign 1 to iform1

  1

Warning: Deleted feature: ASSIGN statement at (1)

pov.f:328.38:

   if (iatfin.eq.2) assign 2 to iform1

  1

Warning: Deleted feature: ASSIGN statement at (1)

pov.f:329.38:

   if (iatfin.eq.3) assign 3 to iform1

  1

Warning: Deleted feature: ASSIGN statement at (1)



pov.f:351.11:

   write(2,iform1) ' #declare F_atoms = finish {','}'

   1

Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1)

pov.f:354.14:

  write(2,iform2) ' #declare F_mag = finish {','}'



param.inc:6.18:

Included at spacegroup.f:7:

  common/symm/  ns,ncs,NcSym,nvt,mr6(36,mxsym),rm6(36,mxsym), &

  1

Warning: Padding of 4 bytes required before 'shiftsg' in COMMON 'symm' at
(1); reorder elements or use -fn o-align-commons



SRC_telnes3/compile.msg

normofradialfunctions.f:53.7:

' | = ', F10.8,'< 10^-12')

   1

Warning: Extension: Tab character in format at (1)



SCR_tetra

tetra.f:177.75:

 777   read(108,'(3e19.10,i10,6x,i6)',err=777,end=999) xk,xk,zk,numk,ne

   1

Warning: Branch at (1) may result in an infinite loop





SRC_wplot

main.F:586.3:

340READ(unit_vector,IOSTAT=IERR) IE,E,IEABS

   1

main.F:542.32:

IF(.NOT.KFOUND) GOTO 340

2

Warning: Label at (1) is not in the same block as the GOTO statement at (2)
___

Re: [Wien] Compilation error in IRelast and lapwso

[Peter Blaha]

In SRC_IRelast/TWS.f change   REAL*16 to REAL*8

In C_fitdivELC.f  put a "!" in lines 52 and 57.

and in SRC_lapwso/modules.F   replace

!INTEGER,allocatable :: rc_index(:,:,:)
logical,allocatable :: rc_index(:,:,:)



The following error occurs:

Compile time errors (if any) were:
SRC_IRelast/compile.msg:Error: Old-style type declaration REAL*16 not
supported at (1)
SRC_IRelast/compile.msg:make: *** [TWS.o] Error 1
SRC_lapwso/compile.msg:Error: IF clause at (1) requires a scalar LOGICAL
expression
SRC_lapwso/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapwso/compile.msg:make: *** [para] Error 2

---
For IRelast, the compile.msg reads:
-

Warning: C_fitdivELC.f:52: Illegal preprocessor directive
Warning: C_fitdivELC.f:57: Illegal preprocessor directive
.
gfortran -ffree-form -O2 -ffree-line-length-none -DFFTW3
-I/usr/local/include -c TWS.f
TWS.f:26.13:

   real*16 Vm
  1
Error: Old-style type declaration REAL*16 not supported at (1)
make: *** [TWS.o] Error 1
-
1. I searched on the web saying that this may arise from the fact that
gfortran does not support real kind 16. If I changed it to real*8, the
error goes out. However, is it save to do so? Will the calculation
result in a severe loss in precision? Are there any alternative way to
overcome the problem without switching to another compiler?
2. The warning on "Illegal preprocessor directive" has not been reported
in the end error msg when running ./siteconfig. Does it matters? (I saw
quite a number of different kinds of "warning"s on the screen output,
but they goes away so fast that I was not able to capture them)


For lapwso, the compile.msg

mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
-I/usr/local/include  -DParallel -c modules.F
modules.F:566.20:

rc_index=.FALSE.
 1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:567.23:

rc_index_up=.FALSE.
1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:568.23:

rc_index_dn=.FALSE.
1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:576.47:

  rc_index(ipl_row,ipl_col,iei)=.TRUE.
1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:577.47:

  rc_index(ipl_row,ipl_col,ief)=.TRUE.
1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:590.24:

 if (rc_index(i,j,iei)) then
 1
Error: IF clause at (1) requires a scalar LOGICAL expression
make[1]: *** [modules.o] Error 1
make: *** [para] Error 2

I have searched on the mailing archive but still can't find a solution.
Any suggestions on this issues would be appreciated.

Thanks in advance.

Fermin


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Compilation error in IRelast and lapwso

[lung Fermin]

Dear all,

I am trying to compile the Wien2k v.14.2 package with gfortran (v.4.4.6)
and mpif90 . The compiling options are as follows:

current:FOPT:-ffree-form -O2 -ffree-line-length-none
current:FPOPT:-ffree-form -O2 -m64 -ffree-line-length-none
current:FFTW_OPT:-DFFTW3 -I/usr/local/include
current:FFTW_LIBS:-lfftw3_mpi -lfftw3 -L/usr/local/lib
current:LDFLAGS:$(FOPT) -L/usr/local/lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:-llapack -lblas
current:RP_LIBS:-lscalapack -lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:MKL_TARGET_ARCH:
--

The following error occurs:

Compile time errors (if any) were:
SRC_IRelast/compile.msg:Error: Old-style type declaration REAL*16 not
supported at (1)
SRC_IRelast/compile.msg:make: *** [TWS.o] Error 1
SRC_lapwso/compile.msg:Error: IF clause at (1) requires a scalar LOGICAL
expression
SRC_lapwso/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapwso/compile.msg:make: *** [para] Error 2

---
For IRelast, the compile.msg reads:
-

Warning: C_fitdivELC.f:52: Illegal preprocessor directive
Warning: C_fitdivELC.f:57: Illegal preprocessor directive
.
gfortran -ffree-form -O2 -ffree-line-length-none -DFFTW3
-I/usr/local/include -c TWS.f
TWS.f:26.13:

  real*16 Vm
 1
Error: Old-style type declaration REAL*16 not supported at (1)
make: *** [TWS.o] Error 1
-
1. I searched on the web saying that this may arise from the fact that
gfortran does not support real kind 16. If I changed it to real*8, the
error goes out. However, is it save to do so? Will the calculation result
in a severe loss in precision? Are there any alternative way to overcome
the problem without switching to another compiler?
2. The warning on "Illegal preprocessor directive" has not been reported in
the end error msg when running ./siteconfig. Does it matters? (I saw quite
a number of different kinds of "warning"s on the screen output, but they
goes away so fast that I was not able to capture them)


For lapwso, the compile.msg

mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
-I/usr/local/include  -DParallel -c modules.F
modules.F:566.20:

   rc_index=.FALSE.
1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:567.23:

   rc_index_up=.FALSE.
   1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:568.23:

   rc_index_dn=.FALSE.
   1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:576.47:

 rc_index(ipl_row,ipl_col,iei)=.TRUE.
   1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:577.47:

 rc_index(ipl_row,ipl_col,ief)=.TRUE.
   1
Warning: Extension: Conversion from LOGICAL(4) to INTEGER(4) at (1)
modules.F:590.24:

if (rc_index(i,j,iei)) then
1
Error: IF clause at (1) requires a scalar LOGICAL expression
make[1]: *** [modules.o] Error 1
make: *** [para] Error 2

I have searched on the mailing archive but still can't find a solution. Any
suggestions on this issues would be appreciated.

Thanks in advance.

Fermin
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Re: [Wien] compilation error

[wasim raja Mondal]

Dear gavin
we want to install wien2k and triqs in one machine. with
mpich I have succesfully installed wien2k but for triqs it needs openmpi.
So i have following questions:

(1) wien2k can be installed with openmpi?

(2)If with openmpi, wien2k is possible to install i have another question
which is following:

  when I am  installing triqs, I am installing openmpi with gfortron
which is the cause of gfortron error in wien2k installtion. I am planning
after instaaling triqs , I will do wien2k installation. For that I have to
compile again openmpi with export f77=ifort? which is command for compiling
openmpi with ifort again? Please help me.


In the triqs manual the first step for triqs installation is

sudo apt-get install cmake git g++ libgfortran3 gfortran openmpi-bin
openmpi-common \
  openmpi-checkpoint libopenmpi-dev libblas-dev liblapack-dev
libfftw3-dev libgmp-dev \
  hdf5-tools libhdf5-serial-dev python-h5py libboost1.48-all-dev python-dev \
  python-numpy python-scipy python-virtualenv python-matplotlib









On Wed, May 8, 2013 at 7:39 PM, Gavin Abo  wrote:

> I can only guess.
>
> 1) You might have more than one mpich version installed on the system, and
> it using the wrong one. If there are other versions, removing them is
> likely the simplest solution.
> 2) You might not have correctly compiled mpich with ifort, and it compiled
> with gfortan instead.
> 3) You might not have specified the correct compiler (mpif90) in
> siteconfig for parallel
>
>
> On 5/8/2013 7:55 AM, wasim raja Mondal wrote:
>
>> Dear Gavin
>> After successful installation of wien2k_12, I am installin it in parallel
>> version in our cluster.
>> I am giving my opt file:
>> root@viper5:/opt# ls
>> intel l_fcompxe_2013.0.079 mpich-3.0.3.tar.gz WIEN2k_12.tar
>> xcrysden_all_debian_and_**ubuntu.tar.gz
>> l_ccompxe_2013.0.079 mpich-3.0.3 wien xcrysden_all_debian_and_ubuntu
>>
>> I am facing the following error:
>>
>> gfortran: error: unrecognized option ‘-prec_div’
>> gfortran: error: unrecognized option ‘-pc80’
>> gfortran: error: unrecognized option ‘-pad’
>> gfortran: error: unrecognized option ‘-traceback’
>> make[1]: *** [modules.o] Error 1
>> make[1]: Leaving directory `/opt/wien/SRC_lapw0'
>> make: *** [para] Error 2
>> Previously also I have faced this error but with export F77=ifort CC=icc
>> CXX=icc FC=ifort during
>> mpich-3.0.3 installation this problem was solved. But this time it is not
>> solving. pleaes help me.
>>
>> Regards
>> wasim
>>
>
> __**_
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> w...@zeus.theochem.tuwien.ac.**at/index.html
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Re: [Wien] compilation error

[Gavin Abo]

I can only guess.

1) You might have more than one mpich version installed on the system, 
and it using the wrong one. If there are other versions, removing them 
is likely the simplest solution.
2) You might not have correctly compiled mpich with ifort, and it 
compiled with gfortan instead.
3) You might not have specified the correct compiler (mpif90) in 
siteconfig for parallel


On 5/8/2013 7:55 AM, wasim raja Mondal wrote:

Dear Gavin
After successful installation of wien2k_12, I am installin it in 
parallel version in our cluster.

I am giving my opt file:
root@viper5:/opt# ls
intel l_fcompxe_2013.0.079 mpich-3.0.3.tar.gz WIEN2k_12.tar 
xcrysden_all_debian_and_ubuntu.tar.gz

l_ccompxe_2013.0.079 mpich-3.0.3 wien xcrysden_all_debian_and_ubuntu

I am facing the following error:

gfortran: error: unrecognized option ‘-prec_div’
gfortran: error: unrecognized option ‘-pc80’
gfortran: error: unrecognized option ‘-pad’
gfortran: error: unrecognized option ‘-traceback’
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/opt/wien/SRC_lapw0'
make: *** [para] Error 2
Previously also I have faced this error but with export F77=ifort 
CC=icc CXX=icc FC=ifort during
mpich-3.0.3 installation this problem was solved. But this time it is 
not solving. pleaes help me.


Regards
wasim


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[Wien] compilation error

[wasim raja Mondal]

Dear Gavin
 After successful installation of wien2k_12, I am installin it
in parallel version in our cluster.
 I am giving my opt file:
root@viper5:/opt# ls
intell_fcompxe_2013.0.079  mpich-3.0.3.tar.gz
WIEN2k_12.tar   xcrysden_all_debian_and_ubuntu.tar.gz
l_ccompxe_2013.0.079  mpich-3.0.3   wien
xcrysden_all_debian_and_ubuntu


I am facing the following error:

gfortran: error: unrecognized option ‘-prec_div’
gfortran: error: unrecognized option ‘-pc80’
gfortran: error: unrecognized option ‘-pad’
gfortran: error: unrecognized option ‘-traceback’
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/opt/wien/SRC_lapw0'
make: *** [para] Error 2
  Previously also I have faced this error but with export F77=ifort CC=icc
CXX=icc FC=ifort during
mpich-3.0.3 installation this problem was solved. But this time it is not
solving. pleaes help me.


Regards
wasim
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[Wien] compilation error in libary

[wasim raja Mondal]

Dear wien user

I am installing wien2k_12.  For that I am installing mpich3.0.3. First I
configuring this way in the terminal

export FC=ifort

./configure --prefix= /opt/mpich-3.0.3/mpich-install2>&1 | tee c.txt

The path ifort in the bashrc file is

source /opt/intel/Compiler/11.0/074/
bin/intel64/ifortvars_intel64.sh
source /opt/intel/Compiler/11.0/074/bin/intel64/idbvars.sh
source /opt/intel/Compiler/11.0/074/mkl/tools/environment/mklvars64.sh



But this is showing this error

gnu/4.6.1/../../.. -lgfortran -lm -lquadmath
checking whether gfortran accepts the FLIBS found by autoconf... yes
checking whether gcc links with FLIBS found by autoconf... yes
checking whether Fortran 77 and C objects are compatible... yes
checking for linker for Fortran main program... Use Fortran to link programs
checking for Fortran 77 name mangling... lower uscore
checking for libraries to link Fortran main with C stdio routines... none
checking whether Fortran init will work with C... yes
checking for extension for Fortran 90 programs... unknown!
checking whether the Fortran 90 compiler (ifort) works... configure:
WARNING: installation or configuration problem: Fortran 90 compiler cannot
create executables.
checking whether Fortran 90 compiler works with Fortran 77 compiler...
configure: WARNING: See config.log for the failed test program and its
output.
no
configure: error: The selected Fortran 90 compiler ifort does not work with
the selected Fortran 77 compiler gfortran.  Use the environment variables
FC and F77 respectively to select compatible Fortran compilers.  The check
here tests to see if a main program compiled with the Fortran 90 compiler
can link with a subroutine compiled with the Fortran 77 compiler.


Please give me some suggestion.
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[Wien] compilation error in lapw1_mpi

[alpa dashora]

Dear Wien2k users,

I have also tried -lmpi in RP_LIBS, but it still gives the same error.
rgds,

On Wed, Jul 11, 2012 at 7:26 AM, Gavin Abo  wrote:

>  Add "-lmpi" to your RP_LIBS.  This should resolve the undefined ompi_mpi
> references.
>
>
> On 7/10/2012 5:26 AM, Laurence Marks wrote:
>
> Go directly to the link advisor page that Gavin gave and copy what it
> tells you to use.
>
> N.B.  Wienk currently does not need the real fftw libraries (rfftw)
>
> ---
> 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
>  On Jul 10, 2012 3:47 AM, "alpa dashora"  wrote:
>
>>  Dear Wien2k user,
>>
>> Thank you very much for your reply. I have changed the OPTIONS as
>> suggested by bu, but it still gives the same error message as earlier.
>>
>> Please suggest me.
>>
>> With kind regards,
>>
>> On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo  wrote:
>>
>>>  The link advisor (
>>> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
>>> settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential,
>>> Scalapack, and Open MPI:
>>>
>>> $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
>>> $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group*
>>> $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a
>>> $(MKLROOT)/lib/em64t/libmkl_sequential.a $(MKLROOT)/lib/em64t/libmkl_core.a
>>> $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group
>>> -lpthread -lm*
>>>
>>> suggest that your RP_LIBS settings may need to be:
>>>
>>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>>> -lmkl_solver_lp64_sequential
>>> *-Wl,--start-group* -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
>>> -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread 
>>> -lm*-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>>>
>>>
>>> On 7/9/2012 11:02 PM, alpa dashora wrote:
>>>
>>>Dear Prof. Blaha and Wien2k users,
>>>
>>> I am trying to install Wien2k_11.5 in parallel mode on a 8 processors
>>> server. On compilation, it gives the error in lapw1_mpi as follows:
>>>
>>> /opt/intel/cmkl/
>>> 10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
>>> In function `igesd2d_':
>>>
>>> _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'
>>>
>>> _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
>>> with so many lines.
>>>
>>> The OPTIONS file is as follows:
>>>
>>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback
>>> -l/opt/openmpi/include
>>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>>> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
>>> 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
>>> -lguide -lpthread
>>> current:DPARALLEL:'-DParallel'
>>> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>>> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
>>>  Please tell me how to reduce this error.
>>>
>>> *Note:* I am able to run the program with single processor.
>>>
>>> Thanks in advance.
>>>
>>> With kind regards,
>>>
>>> --
>>>  Dr. Alpa Dashora
>>>
>>>
>>>
>>> --
>>> Alpa Dashora
>>>
>>>
>>>  ___
>>> Wien mailing listWien at 
>>> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>>
>> --
>> Alpa Dashora
>>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Alpa Dashora
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[Wien] compilation error in lapw1_mpi

[Gavin Abo]

Is there an error message that "-lmpi" could not be found in the 
compile.msg file?  If it could not be found, then either the path to the 
library has to be set in the Linux environment or specified in the 
RP_LIBS line.

At least on my Debian system, "-lmpi" is the library libmpi.so.0 that is 
part of the openmpi development libraries (which I installed according 
to http://www.cs.ucsb.edu/~hnielsen/cs140/openmpi-install.html).

You should make sure that the libmpi libraries (libmpi.so.0, libmpi.a, 
etc.) exists on your system.  You will have to search your system, but I 
believe they are located in /opt/openmpi-1.3/lib on your system.

If there was no error message that it could not be found, then the cmkl 
10.0.1.014 on your system may not be compatible with openmpi 1.3 as 
indicated on the Intel forum:

http://software.intel.com/en-us/forums/showthread.php?t=69104

In which case, you may need to use an openmpi 1.1.x or 1.2 version.

On 7/10/2012 11:07 PM, alpa dashora wrote:
> Dear Wien2k users,
>
> I have also tried -lmpi in RP_LIBS, but it still gives the same error.
> rgds,
>
> On Wed, Jul 11, 2012 at 7:26 AM, Gavin Abo  > wrote:
>
> Add "-lmpi" to your RP_LIBS.  This should resolve the undefined
> ompi_mpi references.
>
>
> On 7/10/2012 5:26 AM, Laurence Marks wrote:
>>
>> Go directly to the link advisor page that Gavin gave and copy
>> what it tells you to use.
>>
>> N.B.  Wienk currently does not need the real fftw libraries (rfftw)
>>
>> ---
>> 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
>>
>> On Jul 10, 2012 3:47 AM, "alpa dashora" > > wrote:
>>
>> Dear Wien2k user,
>>
>> Thank you very much for your reply. I have changed the
>> OPTIONS as suggested by bu, but it still gives the same error
>> message as earlier.
>>
>> Please suggest me.
>>
>> With kind regards,
>>
>> On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo
>> mailto:gsabo at crimson.ua.edu>> wrote:
>>
>> The link advisor
>> 
>> (http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
>> settings with MKL 10.0, Linux, Intel 64, Fortran, Static,
>> LP64, Sequential, Scalapack, and Open MPI:
>>
>> $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
>> $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a
>> *-Wl,--start-group*
>> $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a
>> $(MKLROOT)/lib/em64t/libmkl_sequential.a
>> $(MKLROOT)/lib/em64t/libmkl_core.a
>> $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a
>> *-Wl,--end-group -lpthread -lm*
>>
>> suggest that your RP_LIBS settings may need to be:
>>
>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>  -lmkl_scalapack_lp64
>> -lmkl_solver_lp64_sequential *-Wl,--start-group*
>> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
>> -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread
>> -lm* -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi
>> -lfftw -lrfftw
>>
>>
>> On 7/9/2012 11:02 PM, alpa dashora wrote:
>>> Dear Prof. Blaha and Wien2k users,
>>>
>>> I am trying to install Wien2k_11.5 in parallel mode on a
>>> 8 processors server. On compilation, it gives the error
>>> in lapw1_mpi as follows:
>>>
>>> 
>>> /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)
>>> 
>>> :
>>> In function `igesd2d_':
>>>
>>> _igesd2d_.c:(.text+0x43): undefined reference to
>>> `ompi_mpi_int'
>>>
>>> _igesd2d_.c:(.text+0x95): undefined reference to
>>> `ompi_mpi_byte'
>>>
>>> with so many lines.
>>>
>>> The OPTIONS file is as follows:
>>>
>>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip
>>> -traceback -l/opt/openmpi/include
>>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip
>>> -traceback
>>> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib
>>> -L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>>  -lmkl_em64t
>>> -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
>>> current:DPARALLEL:'-DParallel'
>>> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>>

[Wien] compilation error in lapw1_mpi

[Gavin Abo]

Add "-lmpi" to your RP_LIBS.  This should resolve the undefined ompi_mpi 
references.

On 7/10/2012 5:26 AM, Laurence Marks wrote:
>
> Go directly to the link advisor page that Gavin gave and copy what it 
> tells you to use.
>
> N.B.  Wienk currently does not need the real fftw libraries (rfftw)
>
> ---
> 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
>
> On Jul 10, 2012 3:47 AM, "alpa dashora"  > wrote:
>
> Dear Wien2k user,
>
> Thank you very much for your reply. I have changed the OPTIONS as
> suggested by bu, but it still gives the same error message as earlier.
>
> Please suggest me.
>
> With kind regards,
>
> On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo  > wrote:
>
> The link advisor
> 
> (http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
> settings with MKL 10.0, Linux, Intel 64, Fortran, Static,
> LP64, Sequential, Scalapack, and Open MPI:
>
> $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
> $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a
> *-Wl,--start-group* $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a
> $(MKLROOT)/lib/em64t/libmkl_sequential.a
> $(MKLROOT)/lib/em64t/libmkl_core.a
> $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a
> *-Wl,--end-group -lpthread -lm*
>
> suggest that your RP_LIBS settings may need to be:
>
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t
>  -lmkl_scalapack_lp64
> -lmkl_solver_lp64_sequential *-Wl,--start-group*
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread -lm*
> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>
>
> On 7/9/2012 11:02 PM, alpa dashora wrote:
>> Dear Prof. Blaha and Wien2k users,
>>
>> I am trying to install Wien2k_11.5 in parallel mode on a 8
>> processors server. On compilation, it gives the error in
>> lapw1_mpi as follows:
>>
>> 
>> /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o)
>> 
>> :
>> In function `igesd2d_':
>>
>> _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'
>>
>> _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
>>
>> with so many lines.
>>
>> The OPTIONS file is as follows:
>>
>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip
>> -traceback -l/opt/openmpi/include
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib
>> -L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>  -lmkl_em64t
>> -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>  -lmkl_scalapack_lp64
>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t
>>  -lmkl_scalapack_lp64
>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
>>
>> Please tell me how to reduce this error.
>>
>> *Note:* I am able to run the program with single processor.
>>
>> Thanks in advance.
>>
>> With kind regards,
>>
>> -- 
>> Dr. Alpa Dashora
>>
>>
>>
>> -- 
>> Alpa Dashora
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at  > zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> 
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> -- 
> Alpa Dashora
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theoche

[Wien] compilation error in lapw1_mpi

[alpa dashora]

Dear Wien2k user,

Thank you very much for your reply. I have changed the OPTIONS as suggested
by bu, but it still gives the same error message as earlier.

Please suggest me.

With kind regards,

On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo  wrote:

>  The link advisor (
> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
> settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential,
> Scalapack, and Open MPI:
>
> $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
> $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group*
> $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a
> $(MKLROOT)/lib/em64t/libmkl_sequential.a $(MKLROOT)/lib/em64t/libmkl_core.a
> $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group
> -lpthread -lm*
>
> suggest that your RP_LIBS settings may need to be:
>
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential
> *-Wl,--start-group* -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread 
> -lm*-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>
>
> On 7/9/2012 11:02 PM, alpa dashora wrote:
>
>   Dear Prof. Blaha and Wien2k users,
>
> I am trying to install Wien2k_11.5 in parallel mode on a 8 processors
> server. On compilation, it gives the error in lapw1_mpi as follows:
>
> /opt/intel/cmkl/
> 10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
> In function `igesd2d_':
>
> _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'
>
> _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
> with so many lines.
>
> The OPTIONS file is as follows:
>
> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback
> -l/opt/openmpi/include
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
> 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
> -lguide -lpthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
>  Please tell me how to reduce this error.
>
> *Note:* I am able to run the program with single processor.
>
> Thanks in advance.
>
> With kind regards,
>
> --
>  Dr. Alpa Dashora
>
>
>
> --
> Alpa Dashora
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Alpa Dashora
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[Wien] compilation error in lapw1_mpi

[alpa dashora]

Dear Prof. Blaha and Wien2k users,

I am trying to install Wien2k_11.5 in parallel mode on a 8 processors
server. On compilation, it gives the error in lapw1_mpi as follows:

/opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
In function `igesd2d_':

_igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'

_igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
with so many lines.

The OPTIONS file is as follows:

current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback
-l/opt/openmpi/include
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
-lguide -lpthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi
-lfftw -lrfftw
current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi
-lfftw -lrfftw
current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
 Please tell me how to reduce this error.

*Note:* I am able to run the program with single processor.

Thanks in advance.

With kind regards,

-- 
Dr. Alpa Dashora



-- 
Alpa Dashora
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[Wien] compilation error in lapw1_mpi

[Laurence Marks]

Go directly to the link advisor page that Gavin gave and copy what it tells
you to use.

N.B.  Wienk currently does not need the real fftw libraries (rfftw)

---
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
 On Jul 10, 2012 3:47 AM, "alpa dashora"  wrote:

>  Dear Wien2k user,
>
> Thank you very much for your reply. I have changed the OPTIONS as
> suggested by bu, but it still gives the same error message as earlier.
>
> Please suggest me.
>
> With kind regards,
>
> On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo  wrote:
>
>>  The link advisor (
>> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
>> settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, Sequential,
>> Scalapack, and Open MPI:
>>
>> $(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
>> $(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group*
>> $(MKLROOT)/lib/em64t/libmkl_intel_lp64.a
>> $(MKLROOT)/lib/em64t/libmkl_sequential.a $(MKLROOT)/lib/em64t/libmkl_core.a
>> $(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group
>> -lpthread -lm*
>>
>> suggest that your RP_LIBS settings may need to be:
>>
>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>> -lmkl_solver_lp64_sequential
>> *-Wl,--start-group* -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
>> -lmkl_blacs_openmpi_lp64 *-Wl,--end-group* *-lpthread 
>> -lm*-L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>>
>>
>> On 7/9/2012 11:02 PM, alpa dashora wrote:
>>
>>Dear Prof. Blaha and Wien2k users,
>>
>> I am trying to install Wien2k_11.5 in parallel mode on a 8 processors
>> server. On compilation, it gives the error in lapw1_mpi as follows:
>>
>> /opt/intel/cmkl/
>> 10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
>> In function `igesd2d_':
>>
>> _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'
>>
>> _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
>> with so many lines.
>>
>> The OPTIONS file is as follows:
>>
>> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback
>> -l/opt/openmpi/include
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
>> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
>> 10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
>> -lguide -lpthread
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t-lmkl_scalapack_lp64 
>> -lmkl_solver_lp64_sequential -lmkl_intel_lp64
>> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64
>> -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
>> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
>>  Please tell me how to reduce this error.
>>
>> *Note:* I am able to run the program with single processor.
>>
>> Thanks in advance.
>>
>> With kind regards,
>>
>> --
>>  Dr. Alpa Dashora
>>
>>
>>
>> --
>> Alpa Dashora
>>
>>
>>  ___
>> Wien mailing listWien at 
>> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> --
> Alpa Dashora
>
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[Wien] compilation error in lapw1_mpi

[Gavin Abo]

The link advisor 
(http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/) 
settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64, 
Sequential, Scalapack, and Open MPI:

$(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a 
$(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a *-Wl,--start-group* 
$(MKLROOT)/lib/em64t/libmkl_intel_lp64.a 
$(MKLROOT)/lib/em64t/libmkl_sequential.a 
$(MKLROOT)/lib/em64t/libmkl_core.a 
$(MKLROOT)/lib/em64t/libmkl_blacs_openmpi_lp64.a *-Wl,--end-group 
-lpthread -lm*

suggest that your RP_LIBS settings may need to be:

current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t 
-lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential *-Wl,--start-group* 
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 
*-Wl,--end-group* *-lpthread -lm* -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi 
-lrfftw_mpi -lfftw -lrfftw

On 7/9/2012 11:02 PM, alpa dashora wrote:
> Dear Prof. Blaha and Wien2k users,
>
> I am trying to install Wien2k_11.5 in parallel mode on a 8 processors 
> server. On compilation, it gives the error in lapw1_mpi as follows:
>
> /opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o) 
> : 
> In function `igesd2d_':
>
> _igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'
>
> _igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
>
> with so many lines.
>
> The OPTIONS file is as follows:
>
> current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback 
> -l/opt/openmpi/include
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
> current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib 
> -L/opt/intel/cmkl/10.0.1.014/lib/em64t  
> -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t 
>  -lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential 
> -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ 
> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t 
>  -lmkl_scalapack_lp64 
> -lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential 
> -lmkl_core -lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ 
> -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw
> current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_
>
> Please tell me how to reduce this error.
>
> *Note:* I am able to run the program with single processor.
>
> Thanks in advance.
>
> With kind regards,
>
> -- 
> Dr. Alpa Dashora
>
>
>
> -- 
> Alpa Dashora
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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[Wien] compilation error in lapw1_mpi

[alpa dashora]

Dear Wien2k users,

I am trying to install Wien2k_11.5 in parallel mode on a 8 processors
server. On compilation, it gives the error in lapw1_mpi as follows:

/opt/intel/cmkl/10.0.1.014/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
In function `igesd2d_':

_igesd2d_.c:(.text+0x43): undefined reference to `ompi_mpi_int'

_igesd2d_.c:(.text+0x95): undefined reference to `ompi_mpi_byte'
with so many lines.

The OPTIONS file is as follows:

current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -traceback
-l/opt/openmpi/include
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback
current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/
10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver
-lguide -lpthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi
-lfftw -lrfftw
current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_solver_lp64_sequential -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_openmpi_lp64 -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi
-lfftw -lrfftw
current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n_NP_ _EXEC_

Please tell me how to reduce this error.

Thanks in advance.

With kind regards,

-- 
Dr. Alpa Dashora
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[Wien] Compilation error in wien2k

[Ramkumar Thapa]

Dear Dr. Sanjay,
We are running wien2k code(2008) in centos5.1(64bits) with ifort 10.1.021
and mkl 9.1 with no problems at all.We have installed it in HP Laptop with
corei3 processor. Also, in centos 6.0 (64), we have installed wien2k 11.1
ver with ifort composerxe-2011.5.220 updates and mkl 12.0 in corei7
machines.
One has to be carefull with OPTIONS (in wien2k) during installation for the
locations of exactly the compilers, mkl files and libraries, plus make
changes in .bashrc. depending on machines and version. Very useful hints
had been suggested already in wien2k mails by Prof. Lawrence, Prof. Peter,
Dr. S. Jalali, Prof. Gerhard etc. You should have no problem now.
Regards and best wishes,
Prof.R.K.Thapa
=
Physics Deptt
Mizoram University
Aizawl 796004
Mizoram India
=

On Thu, Jan 19, 2012 at 6:39 PM, Laurence Marks wrote:

> You have now provided some information so I can tell you roughly what
> has gone wrong, although you still need to do some work.
>
> You have an error in one (or more) of your variables and/or linking
> options. For instance rather than using -L$(MKLPATH) for LDFLAGS you
> have used $(MKLPATH). The "-L" tells the linker that this is a
> directory where it will find libraries whereas when you omit this it
> thinks that this is a file which you want to compile.
>
> Is this exactly what your problem is -- probably not. You need to
> look, read and think. Find a book on fortran and read some basics.
> Think.
>
> 2012/1/19 SANJAY KUMAR SINGH :
> > Respected All wien2k Users,
> >
> > I am facing a problem to install wien2k. If any body know any idea to
> > resolve this error  please suggest me.
> > I found this error in every SRC dir. compile.massage.
> >
> >
> > ipo: warning #11010: file format not recognized for
> > /opt/intel/composerxe-2011.3.174/mkl/lib/intel64
> >
> > ld: /opt/intel/composerxe-2011.3.174/mkl/lib/intel64: No such file: File
> > format not recognized
> >
> > make[1]: *** [aimc] Error 1
> >
> > make[1]: Leaving directory `/home/sanjay/WIEN2K/SRC_aim'
> >
> > make: *** [complex] Error 2
> >
> >
> >
> >
> > Regards,
> >
> > --
> > SANJAY KUMAR SINGH
> > SCHOOL OF STUDIES IN PHYSICS
> > JIWAJI UNIVERSITY
> > GWALIOR - 474 011 (M.P.),INDIA
> > Mobile : +91-9229979962
> > PHONE  : +91-751-2442777  (Office)
> > FAX  : +91-751-2442784
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> 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
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] Compilation error in wien2k

[SANJAY KUMAR SINGH]

Respected All wien2k Users,

I am facing a problem to install wien2k. If any body know any idea to
resolve this error  please suggest me.
I found this error in every SRC dir. compile.massage.


ipo: warning #11010: file format not recognized for
/opt/intel/composerxe-2011.3.174/mkl/lib/intel64

ld: /opt/intel/composerxe-2011.3.174/mkl/lib/intel64: No such file: File
format not recognized

make[1]: *** [aimc] Error 1

make[1]: Leaving directory `/home/sanjay/WIEN2K/SRC_aim'

make: *** [complex] Error 2



Regards,

-- 
*SANJAY KUMAR SINGH*
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.),INDIA
Mobile : +91-9229979962
PHONE  : +91-751-2442777  (Office)
FAX  : +91-751-2442784
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[Wien] Compilation error in wien2k

[Laurence Marks]

You have now provided some information so I can tell you roughly what
has gone wrong, although you still need to do some work.

You have an error in one (or more) of your variables and/or linking
options. For instance rather than using -L$(MKLPATH) for LDFLAGS you
have used $(MKLPATH). The "-L" tells the linker that this is a
directory where it will find libraries whereas when you omit this it
thinks that this is a file which you want to compile.

Is this exactly what your problem is -- probably not. You need to
look, read and think. Find a book on fortran and read some basics.
Think.

2012/1/19 SANJAY KUMAR SINGH :
> Respected All wien2k Users,
>
> I am facing a problem to install wien2k. If any body know any idea to
> resolve this error? please suggest me.
> I found this error in every SRC dir. compile.massage.
>
>
> ipo: warning #11010: file format not recognized for
> /opt/intel/composerxe-2011.3.174/mkl/lib/intel64
>
> ld: /opt/intel/composerxe-2011.3.174/mkl/lib/intel64: No such file: File
> format not recognized
>
> make[1]: *** [aimc] Error 1
>
> make[1]: Leaving directory `/home/sanjay/WIEN2K/SRC_aim'
>
> make: *** [complex] Error 2
>
>
>
>
> Regards,
>
> --
> SANJAY KUMAR SINGH
> SCHOOL OF STUDIES IN PHYSICS
> JIWAJI UNIVERSITY
> GWALIOR - 474 011 (M.P.),INDIA
> Mobile : +91-9229979962
> PHONE? : +91-751-2442777? (Office)
> FAX? : +91-751-2442784
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
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

[Wien] compilation error

[lagoun brahim]

thank you every one
it work when i add the line "source PATH to mklvarsem64t" to my bashrc file
thank you again





  
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[Wien] compilation error

[Yurko Natanzon]

Another possibility to fix this error is to add
-I/opt/path-to-your-mkl/include
to FP options.

2010/8/30 Maxim Rakitin 

>  Dear Lagoun,
>
> I also met this problem during compilation of WIEN2k v10. The problem was
> easily fixed when I sourced mkl environment file (in my system there are
> some such files in /opt/intel/mkl/10.0.3.020/tools/environment) by command
> like:
> source /opt/intel/mkl/10.0.3.020/tools/environment/mklvarsem64t.sh
>
> This command automatically writes $INCLUDE variable, which is needed to
> find mkl_vml.f file. Use appropriate MKL path and type of your system (32,
> 64 or em64t) and place this command to your .bashrc or .cshrc file.
>
> I hope this will help you.
>
> Best regards,
> Maxim Rakitin
>
>
> 30.08.2010 12:28, lagoun brahim ?:
>
>   dear wien2k user's
> i have a SMP machine when i compile the lapw(0.1.2)para i have the
> following message of error:
> W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>include 'mkl_vml.fi'
> ---^
> compilation aborted for W2kinit.F (code 1)
> make[1]: *** [W2kinit.o] Error 1
> make[1]: Leaving directory `/home/wien/SRC_lapw0'
> make: *** [para] Error 2
>
> i have an opensuse 10.3 64bits systeme with intel fortran compiler 11.1/072
> . the mkl library 10.2.5.035 . th mpich2 1.2.1p and the fftx library 2.1.5
> any suggestion please
> here's my configuration script:
> compiler option: -FR -w -mp1 -prec_div -pad -DINTEL_VML -O3 -xT
> LD_FLAGS:PATH to ifort lib -i-static -lguide_stats -lsvml -lpthread
> R_LIBS:PATH to MKL em64t lib lapack blas lguide lpthread
> for parallel:
> compiler mpif90
> LIBS mkl:scalapack blacs +fttw_mpi and fftwlib
> thank's
>
>
> ___
> Wien mailing list
> Wien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodnicza?ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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[Wien] compilation error

[Maxim Rakitin]

  Dear Lagoun,

I also met this problem during compilation of WIEN2k v10. The problem 
was easily fixed when I sourced mkl environment file (in my system there 
are some such files in /opt/intel/mkl/10.0.3.020/tools/environment) by 
command like:
source /opt/intel/mkl/10.0.3.020/tools/environment/mklvarsem64t.sh

This command automatically writes $INCLUDE variable, which is needed to 
find mkl_vml.f file. Use appropriate MKL path and type of your system 
(32, 64 or em64t) and place this command to your .bashrc or .cshrc file.

I hope this will help you.

Best regards,
Maxim Rakitin


30.08.2010 12:28, lagoun brahim ?:
> dear wien2k user's
> i have a SMP machine when i compile the lapw(0.1.2)para i have the 
> following message of error:
> W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
>include 'mkl_vml.fi'
> ---^
> compilation aborted for W2kinit.F (code 1)
> make[1]: *** [W2kinit.o] Error 1
> make[1]: Leaving directory `/home/wien/SRC_lapw0'
> make: *** [para] Error 2
>
> i have an opensuse 10.3 64bits systeme with intel fortran compiler 
> 11.1/072 . the mkl library 10.2.5.035 . th mpich2 1.2.1p and the fftx 
> library 2.1.5
> any suggestion please
> here's my configuration script:
> compiler option: -FR -w -mp1 -prec_div -pad -DINTEL_VML -O3 -xT
> LD_FLAGS:PATH to ifort lib -i-static -lguide_stats -lsvml -lpthread
> R_LIBS:PATH to MKL em64t lib lapack blas lguide lpthread
> for parallel:
> compiler mpif90
> LIBS mkl:scalapack blacs +fttw_mpi and fftwlib
> thank's
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] compilation error

[lagoun brahim]

dear wien2k user's
i have a SMP machine when i compile the lapw(0.1.2)para i have the following 
message of error:
W2kinit.F(28): error #5102: Cannot open include file 'mkl_vml.fi'
?? include 'mkl_vml.fi'
---^
compilation aborted for W2kinit.F (code 1)
make[1]: *** [W2kinit.o] Error 1
make[1]: Leaving directory `/home/wien/SRC_lapw0'
make: *** [para] Error 2

i have an opensuse 10.3 64bits systeme with intel fortran compiler 11.1/072 . 
the mkl library 10.2.5.035 . th mpich2 1.2.1p and the fftx library 2.1.5
any suggestion please
here's my configuration script:
compiler option: -FR -w -mp1 -prec_div -pad -DINTEL_VML -O3 -xT
LD_FLAGS:PATH to ifort lib -i-static -lguide_stats -lsvml -lpthread
R_LIBS:PATH to MKL em64t lib lapack blas lguide lpthread
for parallel:
compiler mpif90
LIBS mkl:scalapack blacs +fttw_mpi and fftwlib
thank's? 



  
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[Wien] compilation error: missing libraries

[Ricardo Faccio]

Please omit my last e-mail.
I get it! now it works
Thanks Laurence!
Ricardo
-
-   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
- Original Message - 
From: "Laurence Marks" 
To: "A Mailing list for WIEN2k users" 
Sent: Monday, March 03, 2008 8:31 PM
Subject: Re: [Wien] compilation error: missing libraries


> None of your mkl libraries are there so unless LD_LIBRARAY_PATH is setthe 
> shared libraries won't be found. (And beware that LD_LIBRARY_PATHis not 
> honored by some versions of the at command.) Rather than saying"do this" I 
> suggest that you do "man ldconfig", "man ld.so" and "manldd" which will 
> give you all the information you need to set up whatyou want.
> On Mon, Mar 3, 2008 at 6:26 PM, Ricardo Faccio  wrote:> 
> Dear Laurence> I checked the /etc/ld.so.conf and it has this content:> 
> /usr/X11R6/lib64/Xaw3d>>  /usr/X11R6/lib64>>  /usr/lib64/Xaw3d>> 
> /usr/X11R6/lib/Xaw3d>>  /usr/X11R6/lib>>  /usr/lib/Xaw3d>> 
> /usr/x86_64-suse-linux/lib>>  /usr/local/lib>>  /opt/kde3/lib>>  /lib64>> 
> /lib>>  /usr/lib64>>  /usr/lib>>  /usr/local/lib64>>  /opt/kde3/lib64>> 
> include /etc/ld.so.conf.d/*.conf>>  The last line includes "graphviz.conf" 
> which has this content:>>  /usr/lib64/graphviz>> 
> /usr/lib64/graphviz/sharp>>  /usr/lib64/graphviz/java>> 
> /usr/lib64/graphviz/perl>>  /usr/lib64/graphviz/php>> 
> /usr/lib64/graphviz/ocaml>>  /usr/lib64/graphviz/python>> 
> /usr/lib64/graphviz/lua>>  /usr/lib64/graphviz/tcl>> 
> /usr/lib64/graphviz/guile>>  /usr/lib64/graphviz/ruby>>  Does this look 
> normal to you?>  Regards> 
> Ricardo>  
> -> 
>   -   Dr. Ricardo Faccio>>   Mail: Cryssmat-Lab., C?tedra de F?sica, 
> DETEMA>   Facultad de Qu?mica, Universidad de la Rep?blica>Av. 
> Gral. Flores 2124, C.C. 1157>C.P. 11800, Montevideo, Uruguay.> 
> E-mail: rfaccio at fq.edu.uy>   Phone: 598 2 9241860 Int. 109> 
> 598 2 9290705>   Fax:598 2 9241906>   Web: 
> http://cryssmat.fq.edu.uy/ricardo/ricardo.htm>  - Original 
> Message ->  From: "Laurence Marks" >  To: "A 
> Mailing list for WIEN2k users" >  Sent: 
> Monday, March 03, 2008 8:01 PM>  Subject: Re: [Wien] compilation error: 
> missing libraries>>>  > Add -i-static -fminshared to avoid shared 
> libraries. You may also needto>  > look at what you have in 
> /etc/ld.so.conf>  >>  > On Mon, Mar 3, 2008 at 5:29 PM, Ricardo Faccio 
>  wrote:>>  > Dear Gerhard> All the settings that  I 
> choosed to compile have been>  > attached to this>  email. On the other 
> hand I am sending to the list the>  > tree of my MKL>  installation.> 
> As you can see all the paths seems to>  > be ok (I guess).>  Please let me 
> know what others thing should I check to>  > overcome this issue.>  Best 
> regards>>  > 
> icardo>>  
> ->> 
>  >   -   Dr. Ricardo Faccio>>   Mail: Cryssmat-Lab., C?tedra de 
> F?sica,>  > DETEMA>   Facultad de Qu?mica, Universidad de la Rep?blica> 
> Av.>  > Gral. Flores 2124, C.C. 1157>C.P. 11800, Montevideo, 
> Uruguay.>>  > E-mail: rfaccio at fq.edu.uy>   Phone: 598 2 9241860 Int. 109>> 
>  > 598 2 9290705>   Fax:598 2 9241906>   Web:>  > 
> http://cryssmat.fq.edu.uy/ricardo/ricardo.htm>  ----- Original>  > 
> Message ->  From: "Gerhard Fecher" >  To: "A>  > 
> Mailing list for WIEN2k users" >  Sent:> 
>  > Monday, March 03, 2008 5:23 PM>  Subject: Re: [Wien] compilation error:> 
>  > missing libraries>>>  > Did you set LD_LIBRARY_PATH correctly ?>  >>  >> 
>  > Gerhard>  > >  > Von:>  > 
> wien-bounces at zeus.theochem.tuwien.ac.at>  >>  > 
> [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio>> 
>  

[Wien] compilation error: missing libraries

[Ricardo Faccio]

Dear Laurence
I checked the /etc/ld.so.conf and it has this content:
/usr/X11R6/lib64/Xaw3d

/usr/X11R6/lib64

/usr/lib64/Xaw3d

/usr/X11R6/lib/Xaw3d

/usr/X11R6/lib

/usr/lib/Xaw3d

/usr/x86_64-suse-linux/lib

/usr/local/lib

/opt/kde3/lib

/lib64

/lib

/usr/lib64

/usr/lib

/usr/local/lib64

/opt/kde3/lib64

include /etc/ld.so.conf.d/*.conf

The last line includes "graphviz.conf" which has this content:

/usr/lib64/graphviz

/usr/lib64/graphviz/sharp

/usr/lib64/graphviz/java

/usr/lib64/graphviz/perl

/usr/lib64/graphviz/php

/usr/lib64/graphviz/ocaml

/usr/lib64/graphviz/python

/usr/lib64/graphviz/lua

/usr/lib64/graphviz/tcl

/usr/lib64/graphviz/guile

/usr/lib64/graphviz/ruby

Does this look normal to you?
Regards
Ricardo
-
-   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
- Original Message - 
From: "Laurence Marks" 
To: "A Mailing list for WIEN2k users" 
Sent: Monday, March 03, 2008 8:01 PM
Subject: Re: [Wien] compilation error: missing libraries


> Add -i-static -fminshared to avoid shared libraries. You may also needto 
> look at what you have in /etc/ld.so.conf
>
> On Mon, Mar 3, 2008 at 5:29 PM, Ricardo Faccio  wrote:> 
> Dear Gerhard> All the settings that  I choosed to compile have been 
> attached to this>  email. On the other hand I am sending to the list the 
> tree of my MKL>  installation.> As you can see all the paths seems to 
> be ok (I guess).>  Please let me know what others thing should I check to 
> overcome this issue.>  Best regards> 
> Ricardo>>  
> -> 
>   -   Dr. Ricardo Faccio>>   Mail: Cryssmat-Lab., C?tedra de F?sica, 
> DETEMA>   Facultad de Qu?mica, Universidad de la Rep?blica>Av. 
> Gral. Flores 2124, C.C. 1157>C.P. 11800, Montevideo, Uruguay.> 
> E-mail: rfaccio at fq.edu.uy>   Phone: 598 2 9241860 Int. 109> 
> 598 2 9290705>   Fax:598 2 9241906>   Web: 
> http://cryssmat.fq.edu.uy/ricardo/ricardo.htm>  - Original 
> Message ----->  From: "Gerhard Fecher" >  To: "A 
> Mailing list for WIEN2k users" >  Sent: 
> Monday, March 03, 2008 5:23 PM>  Subject: Re: [Wien] compilation error: 
> missing libraries>>>  > Did you set LD_LIBRARY_PATH correctly ?>  >>  > 
> Gerhard>  > >  > Von: 
> wien-bounces at zeus.theochem.tuwien.ac.at>  > 
> [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio> 
>  > [rfaccio at fq.edu.uy]>  > Gesendet: Montag, 3. M?rz 2008 19:50>  > An: 
> wien at zeus.theochem.tuwien.ac.at>  > Betreff: [Wien] compilation error: 
> missing libraries>  >>  > Dear Wien2k users:>  >>  >I'm trying to 
> compile WIEN2k in a dell pc-desktop:>  > Core 2 Duo processor Intel(R) 
> Core(TM)2 CPU  6420  @ 2.13GHz>  > 2 Gb RAM>  > OpenSuse 10.3, x86-64 bit> 
>  > I've installed the following programs an libraries:>  > 
> ###>  > /opt/intel/fce/10.1.012>  > 
> /opt/intel/mkl/9.1.023/>  > ###>  > I've choose the 
> following OPTIONS in siteconfig>  > 
> ##>
>  
>  > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT> 
>  > current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M>  > 
> current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread> 
>  > current:DPARALLEL:'-DParallel'^M>  > 
> current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t> 
>  > current:RP_LIBS:-L /usr/local/SCALAPACK -L>  > 
> /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs> 
>  >  -lmpi^M>  > 
> ##>
>  
>  >>  > After a successfully compilation, the lapw1 crashes when it is 
> executed in>  > normal conditions. The program stops with the following 
> error:>  >>  > 
> ##>
>  
>  &g

[Wien] compilation error: missing libraries

[Gerhard Fecher]

Did you set LD_LIBRARY_PATH correctly ?

Gerhard

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio [rfaccio at fq.edu.uy]
Gesendet: Montag, 3. M?rz 2008 19:50
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] compilation error: missing libraries

Dear Wien2k users:

I'm trying to compile WIEN2k in a dell pc-desktop:
Core 2 Duo processor Intel(R) Core(TM)2 CPU  6420  @ 2.13GHz
2 Gb RAM
OpenSuse 10.3, x86-64 bit
I've installed the following programs an libraries:
###
/opt/intel/fce/10.1.012
/opt/intel/mkl/9.1.023/
###
I've choose the following OPTIONS in siteconfig
##
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M
current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread
current:DPARALLEL:'-DParallel'^M
current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas 
-lredist -ltools -lscalapack -lfblacs -lblacs -lmpi^M
##

After a successfully compilation, the lapw1 crashes when it is executed in 
normal conditions. The program stops with the following error:

##
/home/ricardo/WIEN2k/lapw1: error while loading shared libraries: libmkl_lapack.
 so: cannot open shared object file: No such file or directory
##

I tried so many options, but for some reason there is something missing in the 
path and I can't fix it.
It is clear from the OPTIONS that the PATH is correct, and all the libraries 
are located in such a folder.
Any hint?

Best regards
Ricardo

-
-   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy<mailto:rfaccio at fq.edu.uy>
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm

[Wien] compilation error: missing libraries

[Ricardo Faccio]

Dear Gerhard
All the settings that  I choosed to compile have been attached to this 
email. On the other hand I am sending to the list the tree of my MKL 
installation.
As you can see all the paths seems to be ok (I guess).
Please let me know what others thing should I check to overcome this issue.
Best regards
Ricardo

-
-   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
- Original Message - 
From: "Gerhard Fecher" 
To: "A Mailing list for WIEN2k users" 
Sent: Monday, March 03, 2008 5:23 PM
Subject: Re: [Wien] compilation error: missing libraries


> Did you set LD_LIBRARY_PATH correctly ?
>
> Gerhard
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at 
> [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio 
> [rfaccio at fq.edu.uy]
> Gesendet: Montag, 3. M?rz 2008 19:50
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] compilation error: missing libraries
>
> Dear Wien2k users:
>
>I'm trying to compile WIEN2k in a dell pc-desktop:
> Core 2 Duo processor Intel(R) Core(TM)2 CPU  6420  @ 2.13GHz
> 2 Gb RAM
> OpenSuse 10.3, x86-64 bit
> I've installed the following programs an libraries:
> ###
> /opt/intel/fce/10.1.012
> /opt/intel/mkl/9.1.023/
> ###
> I've choose the following OPTIONS in siteconfig
> ##
> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT
> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M
> current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread
> current:DPARALLEL:'-DParallel'^M
> current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t
> current:RP_LIBS:-L /usr/local/SCALAPACK -L 
> /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs 
>  -lmpi^M
> ##
>
> After a successfully compilation, the lapw1 crashes when it is executed in 
> normal conditions. The program stops with the following error:
>
> ##
> /home/ricardo/WIEN2k/lapw1: error while loading shared libraries: 
> libmkl_lapack.
> so: cannot open shared object file: No such file or directory
> ##
>
> I tried so many options, but for some reason there is something missing in 
> the path and I can't fix it.
> It is clear from the OPTIONS that the PATH is correct, and all the 
> libraries are located in such a folder.
> Any hint?
>
> Best regards
> Ricardo
>
> -
> -   Dr. Ricardo Faccio
>
>  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>  Facultad de Qu?mica, Universidad de la Rep?blica
>   Av. Gral. Flores 2124, C.C. 1157
>   C.P. 11800, Montevideo, Uruguay.
>  E-mail: rfaccio at fq.edu.uy<mailto:rfaccio at fq.edu.uy>
>  Phone: 598 2 9241860 Int. 109
> 598 2 9290705
>  Fax:598 2 9241906
>  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> -- 
> No virus found in this incoming message.
> Checked by AVG Free Edition.
> Version: 7.5.516 / Virus Database: 269.21.3/1308 - Release Date: 
> 03/03/2008 10:01
>
> 
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[Wien] compilation error: missing libraries

[Laurence Marks]

None of your mkl libraries are there so unless LD_LIBRARAY_PATH is set
the shared libraries won't be found. (And beware that LD_LIBRARY_PATH
is not honored by some versions of the at command.) Rather than saying
"do this" I suggest that you do "man ldconfig", "man ld.so" and "man
ldd" which will give you all the information you need to set up what
you want.

On Mon, Mar 3, 2008 at 6:26 PM, Ricardo Faccio  wrote:
> Dear Laurence
> I checked the /etc/ld.so.conf and it has this content:
>  /usr/X11R6/lib64/Xaw3d
>
>  /usr/X11R6/lib64
>
>  /usr/lib64/Xaw3d
>
>  /usr/X11R6/lib/Xaw3d
>
>  /usr/X11R6/lib
>
>  /usr/lib/Xaw3d
>
>  /usr/x86_64-suse-linux/lib
>
>  /usr/local/lib
>
>  /opt/kde3/lib
>
>  /lib64
>
>  /lib
>
>  /usr/lib64
>
>  /usr/lib
>
>  /usr/local/lib64
>
>  /opt/kde3/lib64
>
>  include /etc/ld.so.conf.d/*.conf
>
>  The last line includes "graphviz.conf" which has this content:
>
>  /usr/lib64/graphviz
>
>  /usr/lib64/graphviz/sharp
>
>  /usr/lib64/graphviz/java
>
>  /usr/lib64/graphviz/perl
>
>  /usr/lib64/graphviz/php
>
>  /usr/lib64/graphviz/ocaml
>
>  /usr/lib64/graphviz/python
>
>  /usr/lib64/graphviz/lua
>
>  /usr/lib64/graphviz/tcl
>
>  /usr/lib64/graphviz/guile
>
>  /usr/lib64/graphviz/ruby
>
>  Does this look normal to you?
>  Regards
>  Ricardo
>  -
>  -   Dr. Ricardo Faccio
>
>   Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>   Facultad de Qu?mica, Universidad de la Rep?blica
>Av. Gral. Flores 2124, C.C. 1157
>C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy
>   Phone: 598 2 9241860 Int. 109
>  598 2 9290705
>   Fax:598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>  - Original Message -
>  From: "Laurence Marks" 
>  To: "A Mailing list for WIEN2k users" 
>  Sent: Monday, March 03, 2008 8:01 PM
>  Subject: Re: [Wien] compilation error: missing libraries
>
>
>  > Add -i-static -fminshared to avoid shared libraries. You may also needto
>  > look at what you have in /etc/ld.so.conf
>  >
>  > On Mon, Mar 3, 2008 at 5:29 PM, Ricardo Faccio  
> wrote:>
>  > Dear Gerhard> All the settings that  I choosed to compile have been
>  > attached to this>  email. On the other hand I am sending to the list the
>  > tree of my MKL>  installation.> As you can see all the paths seems to
>  > be ok (I guess).>  Please let me know what others thing should I check to
>  > overcome this issue.>  Best regards>
>  > Ricardo>>  
> ->
>  >   -   Dr. Ricardo Faccio>>   Mail: Cryssmat-Lab., C?tedra de F?sica,
>  > DETEMA>   Facultad de Qu?mica, Universidad de la Rep?blica>    Av.
>  > Gral. Flores 2124, C.C. 1157>C.P. 11800, Montevideo, Uruguay.>
>  > E-mail: rfaccio at fq.edu.uy>   Phone: 598 2 9241860 Int. 109>
>  > 598 2 9290705>   Fax:598 2 9241906>   Web:
>  > http://cryssmat.fq.edu.uy/ricardo/ricardo.htm>  - Original
>  > Message ->  From: "Gerhard Fecher" >  To: "A
>  > Mailing list for WIEN2k users" >  Sent:
>  > Monday, March 03, 2008 5:23 PM>  Subject: Re: [Wien] compilation error:
>  > missing libraries>>>  > Did you set LD_LIBRARY_PATH correctly ?>  >>  >
>  > Gerhard>  > >  > Von:
>  > wien-bounces at zeus.theochem.tuwien.ac.at>  >
>  > [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio>
>  >  > [rfaccio at fq.edu.uy]>  > Gesendet: Montag, 3. M?rz 2008 19:50>  > An:
>  > wien at zeus.theochem.tuwien.ac.at>  > Betreff: [Wien] compilation error:
>  > missing libraries>  >>  > Dear Wien2k users:>  >>  >I'm trying to
>  > compile WIEN2k in a dell pc-desktop:>  > Core 2 Duo processor Intel(R)
>  > Core(TM)2 CPU  6420  @ 2.13GHz>  > 2 Gb RAM>  > OpenSuse 10.3, x86-64 bit>
>  >  > I've installed the following programs an libraries:>  >
>  > ###>  > /opt/intel/fce/10.1.012>  >
>  > /opt/intel/mkl/9.1.023/>  > ###>  > I've choose the
>  > following OPTIONS in siteconfig>  >
>  > 
> ##

[Wien] compilation error: missing libraries

[Laurence Marks]

Add -i-static -fminshared to avoid shared libraries. You may also need
to look at what you have in /etc/ld.so.conf


On Mon, Mar 3, 2008 at 5:29 PM, Ricardo Faccio  wrote:
> Dear Gerhard
> All the settings that  I choosed to compile have been attached to this
>  email. On the other hand I am sending to the list the tree of my MKL
>  installation.
> As you can see all the paths seems to be ok (I guess).
>  Please let me know what others thing should I check to overcome this issue.
>  Best regards
>  Ricardo
>
>  -
>  -   Dr. Ricardo Faccio
>
>   Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>   Facultad de Qu?mica, Universidad de la Rep?blica
>Av. Gral. Flores 2124, C.C. 1157
>C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy
>   Phone: 598 2 9241860 Int. 109
>  598 2 9290705
>   Fax:598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>  - Original Message -
>  From: "Gerhard Fecher" 
>  To: "A Mailing list for WIEN2k users" 
>  Sent: Monday, March 03, 2008 5:23 PM
>  Subject: Re: [Wien] compilation error: missing libraries
>
>
>  > Did you set LD_LIBRARY_PATH correctly ?
>  >
>  > Gerhard
>  > 
>  > Von: wien-bounces at zeus.theochem.tuwien.ac.at
>  > [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Ricardo Faccio
>  > [rfaccio at fq.edu.uy]
>  > Gesendet: Montag, 3. M?rz 2008 19:50
>  > An: wien at zeus.theochem.tuwien.ac.at
>  > Betreff: [Wien] compilation error: missing libraries
>  >
>  > Dear Wien2k users:
>  >
>  >I'm trying to compile WIEN2k in a dell pc-desktop:
>  > Core 2 Duo processor Intel(R) Core(TM)2 CPU  6420  @ 2.13GHz
>  > 2 Gb RAM
>  > OpenSuse 10.3, x86-64 bit
>  > I've installed the following programs an libraries:
>  > ###
>  > /opt/intel/fce/10.1.012
>  > /opt/intel/mkl/9.1.023/
>  > ###
>  > I've choose the following OPTIONS in siteconfig
>  > 
> ##
>  > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT
>  > current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M
>  > current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread
>  > current:DPARALLEL:'-DParallel'^M
>  > current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t
>  > current:RP_LIBS:-L /usr/local/SCALAPACK -L
>  > /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs
>  >  -lmpi^M
>  > 
> ##
>  >
>  > After a successfully compilation, the lapw1 crashes when it is executed in
>  > normal conditions. The program stops with the following error:
>  >
>  > 
> ##
>  > /home/ricardo/WIEN2k/lapw1: error while loading shared libraries:
>  > libmkl_lapack.
>  > so: cannot open shared object file: No such file or directory
>  > 
> ##
>  >
>  > I tried so many options, but for some reason there is something missing in
>  > the path and I can't fix it.
>  > It is clear from the OPTIONS that the PATH is correct, and all the
>  > libraries are located in such a folder.
>  > Any hint?
>  >
>  > Best regards
>  > Ricardo
>  >
>  > -
>  > -   Dr. Ricardo Faccio
>  >
>  >  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>  >  Facultad de Qu?mica, Universidad de la Rep?blica
>  >   Av. Gral. Flores 2124, C.C. 1157
>  >   C.P. 11800, Montevideo, Uruguay.
>  >  E-mail: rfaccio at fq.edu.uy<mailto:rfaccio at fq.edu.uy>
>  >  Phone: 598 2 9241860 Int. 109
>  > 598 2 9290705
>  >  Fax:598 2 9241906
>  >  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>  > ___
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>  >
>  > --
>  > No virus found in this incoming message.
>  > Checked by AVG Free Edition.
>  > Version: 7.5.516 / Virus Database: 269.21.3/1308 - Release Date:
>  > 03/03/2008 10:01
>  >
>  >
>
> ___
>  Wien mailing list
>  Wien at zeus.theochem.tuwien.ac.at
>  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED

[Wien] compilation error: missing libraries

[Ricardo Faccio]

Dear Wien2k users:  
  
I'm trying to compile WIEN2k in a dell pc-desktop:  
Core 2 Duo processor Intel(R) Core(TM)2 CPU  6420  @ 2.13GHz  
2 Gb RAM  
OpenSuse 10.3, x86-64 bit  
I've installed the following programs an libraries:  
###  
/opt/intel/fce/10.1.012  
/opt/intel/mkl/9.1.023/  
###  
I've choose the following OPTIONS in siteconfig  
##
  
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O3 -xT  
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -xT -pad -ip -DINTEL_VML^M  
current:LDFLAGS:$(FOPT) -L/opt/intel/fce/10.1.012/lib -lguide -lpthread  
current:DPARALLEL:'-DParallel'^M  
current:R_LIBS:-L/opt/intel/mkl/9.1.023/lib/em64t -lmkl_lapack -lmkl_em64t  
current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas 
-lredist -ltools -lscalapack -lfblacs -lblacs -lmpi^M  
##
  
  
After a successfully compilation, the lapw1 crashes when it is executed in 
normal conditions. The program stops with the following error:  
  
##
  
/home/ricardo/WIEN2k/lapw1: error while loading shared libraries: 
libmkl_lapack.  
 so: cannot open shared object file: No such file or directory  
##
  
  
I tried so many options, but for some reason there is something missing in the 
path and I can't fix it.  
It is clear from the OPTIONS that the PATH is correct, and all the libraries 
are located in such a folder.  
Any hint?

Best regards
Ricardo

-
-   Dr. Ricardo Faccio
 
  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
   Av. Gral. Flores 2124, C.C. 1157
   C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
 598 2 9290705
  Fax:598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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