<html><body><div>Dear Ashwani,</div><div>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 $(LIBDIR)/gfortran/modules/ on Fedora. Unfortunately the siteconfig is not flexible enough to allow you to specify this directory. Therefore it is not possible to compile with libxc on Fedora currently without manually changing the SRC_lapw0 Makefile. <br></div><div><br></div><div>You would do best to remove the libxc altogether. But to be honest I don't know how, to do that from siteconfig (It does not allow me to reset LIBXCROOT to empty). Hence your best chance is to edit WIEN2k_OPTIONS file manually and delete all the lines startings with current:LIBXC* (or hopefully someone more experienced can advice how to reset LIBXCROOT to empty fro siteconfig) and regenerate the makefiles.<br></div><div><br></div><div>If you really need the libxc, set:</div><div>LIBXCROOT = /usr/<br>LIBXC_FORTRAN = xcf03<br>LIBXC_LIBDNAME = lib64<br>LIBXC_LIBNAME = xc<br>and manually edit the</div><div>" LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)include"</div><div>line in SRC_lapw0/Makefile to</div><div>" LIBXC_FOPT = -DLIBXC -I$(LIBXCROOT)/$(LIBXC_LIBDNAME)/gfortran/modules"<br></div><div>(BTW also check that you have libxc-devel package installed "dnf install libxc-devel")<br></div><div><br></div><div>Best regards</div><div>Pavel</div><div><br></div><div>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.</div><div><br></div><aside>
---------- Původní e-mail ----------<br>
Od: Ashwani Kumar <ashwani.ism@gmail.com><br>
Komu: wien@zeus.theochem.tuwien.ac.at<br>
Datum: 23. 10. 2018 6:56:47<br>
Předmět: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
executable.
</aside><br><blockquote data-email="ashwani.ism@gmail.com"><div dir="ltr">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. <br><div><div dir="ltr"><div dir="ltr"><div><div>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:<br></div><div>Compiling All Program: ******************************************
<span></span>
<p style="margin-bottom:0cm;line-height:100%"><font size="2">Compile time errors
(if any) were:</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">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</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">SRC_lapw0/compile.msg:make[1]:
*** [Makefile:170: inputpars.o] Error 1</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">SRC_lapw0/compile.msg:make:
*** [Makefile:119: seq] Error 2</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2"><br></font>
</p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">Check file
compile.msg in the corresponding SRC_* directory for the
</font></p><font size="2">
</font><p style="margin-bottom:0cm;line-height:100%"><font size="2">compilation log and
more info on any compilation problem.</font></p><font size="4"><b>
</b></font></div>**********************************************************************************************************<br><br></div>Compiling lapw0 alone : ******************************************************************************<span></span>
<p style="margin-bottom:0cm;line-height:100%">RC_lapw0 ...</p>
<p style="margin-bottom:0cm;line-height:100%">if [ -f .parallel ];
then \</p>
<p style="margin-bottom:0cm;line-height:100%"> 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; \</p>
<p style="margin-bottom:0cm;line-height:100%">fi</p>
<p style="margin-bottom:0cm;line-height:100%">touch .sequential</p>
<p style="margin-bottom:0cm;line-height:100%">make ./lapw0
FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none
-DLIBXC -I/usr/include '</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Entering
directory '/home/hardy/WIEN2K/SRC_lapw0'</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Circular
pwxad4.o <- pwxad4.o dependency dropped.</p>
<p style="margin-bottom:0cm;line-height:100%">gfortran -ffree-form
-O2 -ffree-line-length-none -DLIBXC -I/usr/include -c inputpars.F</p>
<p style="margin-bottom:0cm;line-height:100%">inputpars.F:6:10:</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%"> use
xc_f03_lib_m</p>
<p style="margin-bottom:0cm;line-height:100%"> 1</p>
<p style="margin-bottom:0cm;line-height:100%">Fatal Error: Can't
open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such
file or directory</p>
<p style="margin-bottom:0cm;line-height:100%">compilation
terminated.</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: ***
[Makefile:170: inputpars.o] Error 1</p>
<p style="margin-bottom:0cm;line-height:100%">make[1]: Leaving
directory '/home/hardy/WIEN2K/SRC_lapw0'</p>
<p style="margin-bottom:0cm;line-height:100%">make: ***
[Makefile:119: seq] Error 2</p>
<p style="margin-bottom:0cm;line-height:100%">make: *** No rule to
make target 'complex'. Stop.</p>
<p style="margin-bottom:0cm;line-height:100%">Copying programs</p>
<p style="margin-bottom:0cm;line-height:100%">WARNING: no
executable found in SRC_lapw0. Check compile.msg in this directory</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">done.</p>
<p style="margin-bottom:0cm;line-height:100%">
</p>
<p style="margin-bottom:0cm;line-height:100%">Compile time errors
(if any) were:</p>
<p style="margin-bottom:0cm;line-height:100%">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</p>
<p style="margin-bottom:0cm;line-height:100%">SRC_lapw0/compile.msg:make[1]:
*** [Makefile:170: inputpars.o] Error 1</p>
<p style="margin-bottom:0cm;line-height:100%">SRC_lapw0/compile.msg:make:
*** [Makefile:119: seq] Error 2</p>
<p style="margin-bottom:0cm;line-height:100%">**************************************************************************************************************</p><p style="margin-bottom:0cm;line-height:100%">init_lapw is executing succesfully while run_lapw shows error ***************</p><p style="margin-bottom:0cm;line-height:100%">/home/hardy/WIEN2K/lapw0: Command not found.<br>grep: lapw2*.error: No such file or directory<br><br>> stop error</p><p style="margin-bottom:0cm;line-height:100%">************************************************************************************************</p><p style="margin-bottom:0cm;line-height:100%"></p><p style="margin-bottom:0cm;line-height:100%">thanking you,</p><p style="margin-bottom:0cm;line-height:100%">A. Kumar<br></p><p style="margin-bottom:0cm;line-height:100%"><br>
</p></div></div><br></div></div>
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