Re: [Wien] regarding wien2k initialization issue

[Peter Blaha]

This is perfectly ok and the new default behaviour in version 23.2

Please read the UG or look at the changes for wien2k_23 (update section 
on our web site.


init_lapw -h  will tell you how to switch to the old behaviour, but this 
is NOT the recommended way. Instead you can select your desired "precision".



Am 25.05.2023 um 08:56 schrieb Burhan Ahmed:


Dear Sir,

I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as 
OS along with intel oneapi compiler.


I have successfully installed wien2k_23.2 without LIBXC and it is 
running smoothly in the user interface of browser. But whenever I try 
to start the initialization using terminal with the command 
“init_lapw” , it takes all the default parameters very quickly and 
finished the initialization but did not ask for any change in the 
parameters like number of k-points, etc. I don’t know is there any 
installation issue. Please help me in this regard.


Thanks in advance.

Regards

Burhan Ahmed

*Research Scholar, AUS *


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--
---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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[Wien] regarding wien2k initialization issue

[Burhan Ahmed]

Dear Sir, I am running wien2k_23.2 on a i7 machine having 8 cores with ubuntu as OS along with intel oneapi compiler.I have successfully installed wien2k_23.2 without LIBXC and it is running smoothly in the user interface of browser. But whenever I try to start the initialization using terminal with the command “init_lapw” , it takes all the default parameters very quickly and finished the initialization but did not ask for any change in the parameters like number of k-points, etc. I don’t know is there any installation issue. Please help me in this regard. Thanks in advance.  RegardsBurhan AhmedResearch Scholar, AUS  
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Re: [Wien] Regarding WIEN2K

[sikander Azam]

Resp sir
Thanks for your reply.
Regards
Sikander
On 15 Apr 2016 15:45, "delamora"  wrote:

> Once I heard;
> The best code is the code that you know best
>
> 
> De: wien-boun...@zeus.theochem.tuwien.ac.at <
> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <
> pbl...@theochem.tuwien.ac.at>
> Enviado: viernes, 15 de abril de 2016 07:50 a. m.
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] Regarding WIEN2K
>
> There are MANY very good codes out on the market, both with
> pseudopotentials and all-electrons.
>
> All codes have there advantages AND disadvantages and therefore it is
> good if one (usually the supervisor) knows the merrits of the different
> methods/codes.
>
> In any case, I always say: the best code is the code, which you can
> master, because in 99% of the cases a code could do the job, but you do
> not know how to do it with this particular code.
>
> WIEN2k is generally believed to be a fairly user-friendly code and has
> reasonable default input settings. In addition it has a mailing list
> where one can ask questions like this.
>
>
> On 04/14/2016 06:31 PM, sikander Azam wrote:
> > Dear sir Petr Blaha and others
> > Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
> > fleur code and others.
> > Regards
> > Sikander
> >
> >
> >
> > ___
> > 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
> >
>
> --
>
>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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Re: [Wien] Regarding WIEN2K

[sikander Azam]

Resp sir Petr Blaha
Thanks sir, for your reply.
Regards
Sikander
On 15 Apr 2016 14:54, "Peter Blaha"  wrote:

> There are MANY very good codes out on the market, both with
> pseudopotentials and all-electrons.
>
> All codes have there advantages AND disadvantages and therefore it is good
> if one (usually the supervisor) knows the merrits of the different
> methods/codes.
>
> In any case, I always say: the best code is the code, which you can
> master, because in 99% of the cases a code could do the job, but you do not
> know how to do it with this particular code.
>
> WIEN2k is generally believed to be a fairly user-friendly code and has
> reasonable default input settings. In addition it has a mailing list where
> one can ask questions like this.
>
>
> On 04/14/2016 06:31 PM, sikander Azam wrote:
>
>> Dear sir Petr Blaha and others
>> Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
>> fleur code and others.
>> Regards
>> Sikander
>>
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   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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>
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Re: [Wien] Regarding WIEN2K

[delamora]

Once I heard; 
The best code is the code that you know best


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Peter Blaha 

Enviado: viernes, 15 de abril de 2016 07:50 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Regarding WIEN2K

There are MANY very good codes out on the market, both with
pseudopotentials and all-electrons.

All codes have there advantages AND disadvantages and therefore it is
good if one (usually the supervisor) knows the merrits of the different
methods/codes.

In any case, I always say: the best code is the code, which you can
master, because in 99% of the cases a code could do the job, but you do
not know how to do it with this particular code.

WIEN2k is generally believed to be a fairly user-friendly code and has
reasonable default input settings. In addition it has a mailing list
where one can ask questions like this.


On 04/14/2016 06:31 PM, sikander Azam wrote:
> Dear sir Petr Blaha and others
> Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
> fleur code and others.
> Regards
> Sikander
>
>
>
> ___
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> 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
>

--

   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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Re: [Wien] Regarding WIEN2K

[Peter Blaha]

There are MANY very good codes out on the market, both with 
pseudopotentials and all-electrons.


All codes have there advantages AND disadvantages and therefore it is 
good if one (usually the supervisor) knows the merrits of the different 
methods/codes.


In any case, I always say: the best code is the code, which you can 
master, because in 99% of the cases a code could do the job, but you do 
not know how to do it with this particular code.


WIEN2k is generally believed to be a fairly user-friendly code and has 
reasonable default input settings. In addition it has a mailing list 
where one can ask questions like this.



On 04/14/2016 06:31 PM, sikander Azam wrote:

Dear sir Petr Blaha and others
Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
fleur code and others.
Regards
Sikander



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--

  P.Blaha
--
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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] Regarding WIEN2K

[sikander Azam]

Dear sir Petr Blaha and others
Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like
fleur code and others.
Regards
Sikander
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[Wien] regarding Wien2k palatalization

[Kondaiah Samudrala]

Dear all,

Thank you for suggesting me about fftw compilers. Now i installed
fftw-3.3.2 succesfully, But i got same error again. Here i am giving
complete details
F77=ifort
FC=ifort
MPIF90=mpiifort
cc=cc
Serial

ichecked libfftw3f.a and libfftw3f_mpi with "  nm
/applications/ice/fftw/lib/libfftw3f_mpi.a | grep -e f77" ;;there are no
"_" in this file.

 O   Compiler options:-FR -w -mp1 -prec_div -pad -ip -DINTEL_VML
-O3 -xP
 L   Linker Flags:$(FOPT)
-L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): $(FOPT)
-L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lmkl_lapack -
lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide



Parallel
 RP  RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t
/opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a
/opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a
-lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 -lmkl_intel_thread
-lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp -lpthread -lm
-L/opt/intel/impi/3.2.1.009/lib64 -lmpiic -L/applications/ice/fftw/lib
-lfftw3f -lfftw3f_mpi $(R_LIBS)
 FP  FPOPT(par.comp.options): $(FOPT)
 MP  MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_

I got this error

fftw_para.o: In function `exec_fftw_para_':
fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
fftw_para.o: In function `init_fftw_para_':
fftw_para.F:(.text+0xf5): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x11d): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x143): undefined reference to
`fftwnd_f77_mpi_local_sizes_'


Please help me in this.

with regards
S.Appalakondaiah
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[Wien] Regarding Wien2k parallel installation

[Maxim Rakitin]

Please see 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013890.html how 
to configure your fftw2 libs. It should help.

Best regards,
Maxim Rakitin
SUSU, Chelyabinsk, Russia
Email: rms85 at physics.susu.ac.ru
Web: http://www.susu.ac.ru

02.07.2012 3:16, Kondaiah Samudrala ?:
> Dear all,
>
> Thank you for correct me. Even i checked with same version of MKL 
> linker flags (11.1/038), i got same error
>
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): 
> In function `fftwnd_f77_mpi_create_plan_':
> fftw_f77_mpi.c:(.text+0xfd): undefined reference to 
> `fftw_reverse_int_array'
> fftw_f77_mpi.c:(.text+0x146): undefined reference to 
> `fftw_reverse_int_array'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In 
> function `fftwnd_mpi':
> fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd'
> fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw'
> fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd'
> fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In 
> function `fftwnd_mpi_destroy_plan':
> fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In 
> function `fftwnd_mpi_create_plan':
> fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan'
> fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In 
> function `fftw_mpi':
> fftw_mpi.c:(.text+0x2da): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x378): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x418): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw'
> fftw_mpi.c:(.text+0x52c): undefined reference to `fftw'
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585):
>  
> more undefined references to `fftw' follow
> /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In 
> function `fftw_mpi_create_plan':
> fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan'
> fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0'
> make: *** [para] Error 2
>
> Please make me correct path.
>
> Thanks in advance
>
> S.Appalakondaiah
>
>
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[Wien] regarding Wien2k palatalization

[Laurence Marks]

The reason is you need fftw-2.1.5

On Mon, Jul 2, 2012 at 9:32 AM, Kondaiah Samudrala
 wrote:
> Dear all,
>
> Thank you for suggesting me about fftw compilers. Now i installed fftw-3.3.2
> succesfully, But i got same error again. Here i am giving complete details
> F77=ifort
> FC=ifort
> MPIF90=mpiifort
> cc=cc
> Serial
>
> ichecked libfftw3f.a and libfftw3f_mpi with "  nm
> /applications/ice/fftw/lib/libfftw3f_mpi.a | grep -e f77" ;;there are no "_"
> in this file.
>
>  O   Compiler options:-FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3
> -xP
>  L   Linker Flags:$(FOPT)
> -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread
>  P   Preprocessor flags   '-DParallel'
>  R   R_LIB (LAPACK+BLAS): $(FOPT)
> -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lmkl_lapack -
> lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
>
>
>
> Parallel
>  RP  RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t
> /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a
> /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a
> -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 -lmkl_intel_thread
> -lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp -lpthread -lm
> -L/opt/intel/impi/3.2.1.009/lib64 -lmpiic -L/applications/ice/fftw/lib
> -lfftw3f -lfftw3f_mpi $(R_LIBS)
>  FP  FPOPT(par.comp.options): $(FOPT)
>  MP  MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_
> _EXEC_
>
> I got this error
>
> fftw_para.o: In function `exec_fftw_para_':
> fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
> fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
> fftw_para.o: In function `init_fftw_para_':
> fftw_para.F:(.text+0xf5): undefined reference to
> `fftw3d_f77_mpi_create_plan_'
> fftw_para.F:(.text+0x11d): undefined reference to
> `fftw3d_f77_mpi_create_plan_'
> fftw_para.F:(.text+0x143): undefined reference to
> `fftwnd_f77_mpi_local_sizes_'
>
>
> Please help me in this.
>
> with regards
> S.Appalakondaiah
>
>
>



-- 
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] Regarding Wien2k parallel installation

[Kondaiah Samudrala]

Dear Prof. Laurence Marks.

thank you for your favorable reply. I checked and followed your
instructions,  installed fftw (with prefix and f77=ifort) successfully.
Now, the errors are reduced but  my problem is not solved. now the error
coming like this.

fftw_para.o: In function `exec_fftw_para_':
fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
fftw_para.o: In function `init_fftw_para_':
fftw_para.F:(.text+0x101): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x129): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x14d): undefined reference to
`fftwnd_f77_mpi_local_sizes_'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0'
make: *** [para] Error 2

please help me once again

with regards
.S.Appalakondaiah
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[Wien] Regarding Wien2k parallel installation

[Kondaiah Samudrala]

Dear all,

Thank you for correct me. Even i checked with same version of MKL linker
flags (11.1/038), i got same error

/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): In
function `fftwnd_f77_mpi_create_plan_':
fftw_f77_mpi.c:(.text+0xfd): undefined reference to `fftw_reverse_int_array'
fftw_f77_mpi.c:(.text+0x146): undefined reference to
`fftw_reverse_int_array'
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
function `fftwnd_mpi':
fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd'
fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw'
fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd'
fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw'
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
function `fftwnd_mpi_destroy_plan':
fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan'
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In
function `fftwnd_mpi_create_plan':
fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan'
fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan'
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In
function `fftw_mpi':
fftw_mpi.c:(.text+0x2da): undefined reference to `fftw'
fftw_mpi.c:(.text+0x378): undefined reference to `fftw'
fftw_mpi.c:(.text+0x418): undefined reference to `fftw'
fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw'
fftw_mpi.c:(.text+0x52c): undefined reference to `fftw'
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585):
more undefined references to `fftw' follow
/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In
function `fftw_mpi_create_plan':
fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan'
fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0'
make: *** [para] Error 2

Please make me correct path.

Thanks in advance

S.Appalakondaiah
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[Wien] Regarding Wien2k parallel installation

[Laurence Marks]

What about CC ?

I used (bash)
export CC=icc F77=ifort
(Note, my mpicc and mpif77 are setup with ifort already.) Then:

./configure CFLAGS=-O2 -xHost -pc80 -no-complex-limited-range -mp1
-prec_div -no-fast-transcendentals -prec-sqrt --enable-mpi
--prefix=..

Please note, it is CC and F77 not cc, f77 -- the case matters. You can
check in the fftw directory with
grep -e "CC " -e "F77 " Makefile

Note, if by accident gcc and gfortran get used it is possible that
there are issues related to whether there is a "_" added at the end of
the name. There was a recent bug in gfortran on this.

On Sun, Jul 1, 2012 at 4:44 PM, Kondaiah Samudrala
 wrote:
>
> Dear Prof. Laurence Marks.
>
> thank you for your favorable reply. I checked and followed your
> instructions,  installed fftw (with prefix and f77=ifort) successfully. Now,
> the errors are reduced but  my problem is not solved. now the error coming
> like this.
>
> fftw_para.o: In function `exec_fftw_para_':
> fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
> fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
> fftw_para.o: In function `init_fftw_para_':
> fftw_para.F:(.text+0x101): undefined reference to
> `fftw3d_f77_mpi_create_plan_'
> fftw_para.F:(.text+0x129): undefined reference to
> `fftw3d_f77_mpi_create_plan_'
> fftw_para.F:(.text+0x14d): undefined reference to
> `fftwnd_f77_mpi_local_sizes_'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0'
> make: *** [para] Error 2
>
> please help me once again
>
> with regards
> .S.Appalakondaiah



-- 
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