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

[Gavin Abo]

Maybe try running siteconfig like for the first time by removing the 
WIEN2k_INSTALLDATE file in your WIEN2k install folder [1,2], for example 
in a terminal:

[liveuser at localhost WIEN2k]$ rm WIEN2k_INSTALLDATE

[liveuser at localhost WIEN2k]$ ./siteconfig

Then, try selecting no for LIBXC like in my recent post [3]:

  Would you like to use LIBXC (that you have installed)? (y,N):
N

Or alternatively, I haven't fully tested it, but libxc likely could be 
installed following the link [4] in [3] by doing before running 
siteconfig for the first time:

[liveuser at localhost ~]$ sudo yum install autoconf libtool
...
Is this ok [y/N]: y
...
[liveuser at localhost ~]$ wget 
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.2.3/libxc-4.2.3.tar.gz
...
[liveuser at localhost ~]$ tar zxvf 
down.php\?file\=libxc%2F4.2.3%2Flibxc-4.2.3.tar.gz
...
[liveuser at localhost ~]$ mv libxc-4.2.3/ libxc/
[liveuser at localhost ~]$ cd libxc/
[liveuser at localhost libxc]$ autoreconf -i --force
...
[liveuser at localhost libxc]$ ./configure FC=gfortran CC=cc 
--prefix=$HOME/libxc
...
[liveuser at localhost libxc]$ make

...
[liveuser at localhost libxc]$make check
...
[liveuser at localhost libxc]$ make install
...

[liveuser at localhost WIEN2k]$./siteconfig
...
  Would you like to use LIBXC (that you have installed)? (y,N):

y

...

  Do you want to automatically search for LIBXC installations? (Y,n):
Y
...

  Please specify a comma separated list of directories to search! (If no 
list is entered, /usr/local and /opt will be searched as default):
/home/username
Finding the required library in /home/username/libxc ...

The following was found as LIBXCROOT: /home/username/xc/lib
Is this the correct directory? (Y,n):
n
Please enter the directory of your LIBXC-installation!:

/home/username/libxc

where username above should be replaced by your user name.

...


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17902.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18097.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html


On 10/23/2018 1:11 AM, Pavel Ondračka wrote:
> Dear Ashwani,
> the problem is that the libxc modules are not installed in 
> /usr/include on Fedora (and some other distros). This is kinda stupid 
> (but the rationale being that the mod files are not headers in the 
> standard sense, but rather a binary (compiler and arch dependent) 
> files). The are in $(LIBDIR)/gfortran/modules/ on Fedora. 
> Unfortunately the siteconfig is not flexible enough to allow you to 
> specify this directory. Therefore it is not possible to compile with 
> libxc on Fedora currently without manually changing the SRC_lapw0 
> Makefile.
>
> You would do best to remove the libxc altogether. But to be honest I 
> don't know how, to do that from siteconfig (It does not allow me to 
> reset LIBXCROOT to empty). Hence your best chance is to edit 
> WIEN2k_OPTIONS file manually and delete all the lines startings with 
> current:LIBXC*  (or hopefully someone more experienced can advice how 
> to reset LIBXCROOT to empty fro siteconfig) and regenerate the makefiles.
>
> If you really need the libxc, set:
> LIBXCROOT =  /usr/
> LIBXC_FORTRAN = xcf03
> LIBXC_LIBDNAME = lib64
> LIBXC_LIBNAME = xc
> and manually edit the
> "  LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)include"
> line in SRC_lapw0/Makefile to
> " LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)/$(LIBXC_LIBDNAME)/gfortran/modules"
> (BTW also check that you have libxc-devel package installed "dnf 
> install libxc-devel")
>
> Best regards
> Pavel
>
> BTW its a pity  that the siteconfig package doesn't use the most 
> common way of the package detection (i.e. the package config files). 
> Nowadays all packages such as fftw, elpa, OpenBLAS or libxc (with the 
> scalapack being the exception) have a proper package configs (at least 
> upstream) and the information like where to find the fortran modules 
> (of other required compile/link flags) can be found in them.
>
> ---------- Původní e-mail ----------
> Od: Ashwani Kumar <ashwani.ism at gmail.com>
> Komu: wien at zeus.theochem.tuwien.ac.at
> Datum: 23. 10. 2018 6:56:47
> Předmět: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs 
> executable.
>
>
>     Mr. Pavel, i have just noted down your point (and will imply once
>     i start using WIEN2K and gets more comfortable with the code).
>     SPEED MATTERS A LOT.
>     Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not
>     executable which i doubt is due to LIBXC (or may not). Your
>     previous reply indicated not to use LIBXC. I re-installed
>     everything fresh but LIBXC setting remains there. please find the
>     compile errors:
>     Compiling All Program: ******************************************
>
>     Compile time errors (if any) were:
>
>     SRC_lapw0/compile.msg:Fatal Error: Can't open module file
>     ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>
>     SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>
>     SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>
>
>     Check file compile.msg in the corresponding SRC_* directory for the
>
>     compilation log and more info on any compilation problem.
>
>     **
>     **********************************************************************************************************
>
>     Compiling lapw0 alone :
>     ******************************************************************************
>
>     RC_lapw0 ...
>
>     if [ -f .parallel ]; then \
>
>     rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o
>     energy.o getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o
>     rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o
>     eramps.o *.mod; \
>
>     fi
>
>     touch .sequential
>
>     make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2
>     -ffree-line-length-none -DLIBXC -I/usr/include '
>
>     make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'
>
>     make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.
>
>     gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC
>     -I/usr/include -c inputpars.F
>
>     inputpars.F:6:10:
>
>     use xc_f03_lib_m
>
>     1
>
>     Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading
>     at (1): No such file or directory
>
>     compilation terminated.
>
>     make[1]: *** [Makefile:170: inputpars.o] Error 1
>
>     make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'
>
>     make: *** [Makefile:119: seq] Error 2
>
>     make: *** No rule to make target 'complex'. Stop.
>
>     Copying programs
>
>     WARNING: no executable found in SRC_lapw0. Check compile.msg in
>     this directory
>
>     done.
>
>     Compile time errors (if any) were:
>
>     SRC_lapw0/compile.msg:Fatal Error: Can't open module file
>     ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>
>     SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>
>     SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>
>     **************************************************************************************************************
>
>     init_lapw is executing succesfully while run_lapw shows error
>     ***************
>
>     /home/hardy/WIEN2K/lapw0: Command not found.
>     grep: lapw2*.error: No such file or directory
>
>     >   stop error
>
>     ************************************************************************************************
>
>     thanking you,
>
>     A. Kumar
>
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