[Wien] WIENncm installation error

[Peter Blaha]

Hi,
Please note: For wienncm and wienbse wie do NOT provide full support. 
This was clearly stated on the website.
In particular, these codes require some knowledge of Linux as the 
installation is not so automatic as in WIEN2k and in particular, there 
are no updates, so the user has to adapt the Makefile himself.

Anyway:
i) Do you have the MKL in your path (echo $MKLROOT) ? You may have to 
source some configuration script.

ii) You have to modify your Makefiles. In general, most of the options 
should be the same as for a WIEN2k compilation. Check your Makefiles in 
WIEN2k and adopt the libraries and options from there.

 > *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o
 > displacement.o determinant.o euler.o inversa.o make_point_groups.o
 > find_displacement.o lapack.o lapack2.o -L../SRC_lib
 > -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide
 > -lpthread

Obviously, this Makefile is still for a 32 bit machine and a very old 
compiler.
You have to adopt it to your path (-L/opt/intel/mkl60/lib/32 )
change/remove some options   (-Vaxlib),
modify the names of some mkl-libraries to the present version (-lmkl_p4 
-lguide)

The proper info for your system can be found in your WIEN2k compilation.




Am 17.11.2023 um 15:49 schrieb Safikul Islam:
> Dear Professor Peter Blaha,
> 
> You are right. The path of ifortran compiler was not adjusted properly 
> in the bashrc  file. After giving the proper path of ifortran compiler I 
> am getting the following errors during compilation of the WIENncm 
> software. I have pasted the error of the compile.msg file of the 
> SRC_displacement folder.
> .................................................................................................................................................................
> *Compile time errors (if any) were:
> SRC_displacement/compile.msg:make: *** [displacement] Error 1
> SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
> SRC_dstart/compile.msg:make: *** [dstart] Error 1
> SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
> SRC_lapw0/compile.msg:make: *** [seq] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
> SRC_lapw1/compile.msg:make: *** [complex] Error 2
> SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
> SRC_lapw2/compile.msg:make: *** [complex] Error 2
> SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
> SRC_lapwdm/compile.msg:make: *** [complex] Error 2
> SRC_mixer/compile.msg:make: *** [mixer] Error 1
> SRC_mixer_old/compile.msg:make: *** [mixer] Error 1
> SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1*
> ....................................................................................................................................................................
> 
> *SRC_displacement/compile.msg error*
> *ifort -o ./displacement module.o gtfnam.o errflg.o errclr.o outerr.o 
> displacement.o determinant.o euler.o inversa.o make_point_groups.o 
> find_displacement.o lapack.o lapack2.o -L../SRC_lib 
> -L/opt/intel/mkl60/lib/32 -Vaxlib -static -lmkl_lapack -lmkl_p4 -lguide 
> -lpthread
> ifort: command line remark #10010: option '-Vaxlib' is deprecated and 
> will be removed in a future release. See '-help deprecated'
> ld: cannot find -lmkl_lapack
> ld: cannot find -lmkl_p4
> ld: cannot find -lguide
> /usr/lib/../lib64/libpthread.a(libpthread.o): In function `sem_open':
> (.text+0x77cd): warning: the use of `mktemp' is dangerous, better use 
> `mkstemp'
> make: *** [displacement] Error 1*
> *..........................................................................................................................................................................*
> *
> *
> *
> *
> Sir, how should I proceed now? I kindly request you to please help me to 
> sort out this problem.
> 
> Kind Regards,
> Safikul Islam
> 
> 
> 
> 
> 
> 
> 
> 
> 
> On Fri, Nov 17, 2023 at 1:28 PM Safikul Islam 
> <safikul.physics1996 at gmail.com <mailto:safikul.physics1996 at gmail.com>> 
> wrote:
> 
>     Dear Wien2k  users and developers,
> 
>        I am trying to install WIENncm  using ifortran compiler version
>     18.0.0. But I am getting many errors. The error has been attached
>     with this mail. I have looked into the previous messages
>     regarding the installation of WIENncm. It has been suggested that
>     WIENncm is compatible with ifortran compiler version 11.xxx. But
>     right now I am unable to change ifortran compiler version from
>     18.0.0 to ifortran 11.xxx. Could anyone suggest to me how I will
>     install WIENncm using ifortran 18.0.0? If anyone has installed it by
>     changing the makefiles I am requesting you to please help me
>     regarding this issue. I will remain thankful to you.
> 
>       Kind Regards,
>     *SAFIKUL ISLAM*
>     [Ph.D Research Scholar]
>     ---------------------------------------------------
>     Department of Physics.
>     Indian Institute of Technology,
>     Kharagpur.
>     West Bengal, India.
>     _Pin Code_:- 721302.
>     ---------------------------------------------------
>     _Contact_:- 9832979985
> 
> 
> 
> -- 
> *SAFIKUL ISLAM*
> [Ph.D Research Scholar]
> ---------------------------------------------------
> Department of Physics.
> Indian Institute of Technology,
> Kharagpur.
> West Bengal, India.
> _Pin Code_:- 721302.
> ---------------------------------------------------
> _Contact_:- 9832979985
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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