[Wien] Help Request for making WIEN2K (ver18.2) programs executable.

[Gavin Abo]

You likely need to use -lblas for libblas.so and -llapack for 
liblapack.so installed with "sudo yum install lapack-devel".

A basic WIEN2k serial install with gfortran/cc on Fedora seems quite 
similar to Ubuntu [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17911.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html 
] but Fedora uses yum packages:

Using 64-bit 1.7GB Live image 
(Fedora-Workstation-Live-x86_64-28-1.1.iso) from

https://getfedora.org/en/workstation/download/

[liveuser at localhost ~]$ cat /etc/fedora-release
Fedora release 28 (Twenty Eight)
[liveuser at localhost ~]$ sudo yum install tcsh
...
Is this ok [y/N]: y
...
[liveuser at localhost ~]$ sudo yum install gcc-gfortran
...
Is this ok [y/N]: y
...
[liveuser at localhost-live ~]$ sudo yum install lapack-devel
...
Is this ok [y/N]: y
...
[liveuser at localhost-live ~]$ ls /usr/lib64/liblapack*
/usr/lib64/liblapacke.so /usr/lib64/liblapack.so
/usr/lib64/liblapacke.so.3      /usr/lib64/liblapack.so.3
/usr/lib64/liblapacke.so.3.8    /usr/lib64/liblapack.so.3.8
/usr/lib64/liblapacke.so.3.8.0  /usr/lib64/liblapack.so.3.8.0
[liveuser at localhost-live ~]$ ls /usr/lib64/libblas*
/usr/lib64/libblas.so /usr/lib64/libblas.so.3.8
/usr/lib64/libblas.so.3  /usr/lib64/libblas.so.3.8.0
[liveuser at localhost WIEN2k]$ ls
WIEN2k_18.2.tar
[liveuser at localhost WIEN2k]$ tar xvf WIEN2k_18.2.tar
...
[liveuser at localhost WIEN2k]$ gunzip *.gz
...
[liveuser at localhost WIEN2k]$ ./expand_lapw
...
continue (y/n)
y
...
[liveuser at localhost-live WIEN2k]$ rm WIEN2k_INSTALLDATE
[liveuser at localhost WIEN2k]$ ./siteconfig
...
continue or stop (c/s) c
...
   Selection: LG
...
      Your compiler: gfortran
...
      Your compiler: cc
...
  Would you like to use LIBXC (that you have installed)? (y,N):
N
...
Selection: R
      Real libraries=-lblas -llapack -lpthread
...
  Current settings:
   O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
   L   Linker Flags:            $(FOPT) -L../SRC_lib
   P   Preprocessor flags       '-DParallel'
   R   R_LIBS (LAPACK+BLAS):    -lblas -llapack -lpthread
   X   LIBX options:
       LIBXC-LIBS:

   S   Save and Quit

       To change an item select option.
Selection: S
...
   Shared Memory Architecture? (y/N):y
   Do you know/need a command to bind your jobs to specific nodes?
   (like taskset -c). Enter N / your_specific_command: N
...
    (y/N) N
...
      Selection: Q
...
      Selection: A
...
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.
...
    Please enter the full path of the perl program: /usr/bin/perl
...
  Please enter the full path to your temporary directory: /tmp
...
[liveuser at localhost-live WIEN2k]$ ./userconfig
...

Note: The above does not include other packages that might be needed for 
run-time (such as: sudo yum gnuplot octave grace) or post-processing 
programs [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17895.html 
, http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ].

On 10/21/2018 1:08 PM, Ashwani Kumar wrote:
> Dear Mam/Sir,
> I am trying to install wien2k in fedora (system config. : 64 bit, 
> i7-8700 processor-6 cores, 8 gb ram). Almost every program have this 
> error (shown in BOLD), below is compile.msg from Pairhess program::
> _______________________________________________________________
> gfortran -o pairhess energy.o findneigh.o findsymm.o fixup.o 
> gen_brav.o init.o main.o sortag.o dchdc.o errclr.o errflg.o gtfnam.o 
> outerr.o expandset.o makehessb.o findequivs.o matcon.o rigidb2.o 
> atomic_mass.o -ffree-form -O2 -ffree-line-length-none -L../SRC_lib 
> /opt/libopenblas /opt/liblapack -lpthread
> *gfortran: error: /opt/libopenblas: No such file or directory
> gfortran: error: /opt/liblapack: No such file or directory*
> make: *** [Makefile:61: pairhess] Error 1
> __________________________________________________________________________
> So every program is non-executable.
>
> Thinking of missing link between gfortran /gcc , executed test command :
> [hardy at localhost WIEN2K]$ gfortran testblas.c 
> /path/to/OpenBLAS/libopenblas.lib -o test
> *gfortran: error: testblas.c: No such file or directory
> gfortran: error: /path/to/OpenBLAS/libopenblas.lib: No such file or 
> directory
> *
> Please help.
>
> I am very thankful to Dr. Blaha for his kind support related to WIEN2K 
> program (his positive reply on 19/10/2018 made my task easy).
>
> thanks,
> Ashwani Kumar
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