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@localhost WIEN2k]$ rm WIEN2k_INSTALLDATE
[liveuser@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@localhost ~]$ sudo yum install autoconf libtool
...
Is this ok [y/N]: y
...
[liveuser@localhost ~]$ wget
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.2.3/libxc-4.2.3.tar.gz
...
[liveuser@localhost ~]$ tar zxvf
down.php\?file\=libxc%2F4.2.3%2Flibxc-4.2.3.tar.gz
...
[liveuser@localhost ~]$ mv libxc-4.2.3/ libxc/
[liveuser@localhost ~]$ cd libxc/
[liveuser@localhost libxc]$ autoreconf -i --force
...
[liveuser@localhost libxc]$ ./configure FC=gfortran CC=cc
--prefix=$HOME/libxc
...
[liveuser@localhost libxc]$ make
...
[liveuser@localhost libxc]$make check
...
[liveuser@localhost libxc]$ make install
...
[liveuser@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....@gmail.com>
Komu: wien@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
_______________________________________________
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
