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

[Pavel Ondračka]

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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