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<p>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:</p>
<font color="#c0c0c0">[liveuser@localhost WIEN2k]$</font> rm
WIEN2k_INSTALLDATE<br>
<p><font color="#c0c0c0">[liveuser@localhost WIEN2k]$</font>
./siteconfig</p>
<p>Then, try selecting no for LIBXC like in my recent post [3]:</p>
<font color="#c0c0c0"> Would you like to use LIBXC (that you have
installed)? (y,N):</font><br>
N
<p>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:</p>
<font color="#c0c0c0">[liveuser@localhost ~]$</font> sudo yum
install autoconf libtool<br>
<font color="#c0c0c0">...</font><br>
<font color="#c0c0c0">Is this ok [y/N]:</font> y<br>
<font color="#c0c0c0">...<br>
</font><font color="#c0c0c0">
</font><font color="#c0c0c0">[liveuser@localhost ~]$</font> wget
<a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/octopus/down.php?file=libxc/4.2.3/libxc-4.2.3.tar.gz">http://www.tddft.org/programs/octopus/down.php?file=libxc/4.2.3/libxc-4.2.3.tar.gz</a><br>
<font color="#c0c0c0">...</font><font color="#c0c0c0"><br>
[liveuser@localhost ~]$</font> tar zxvf
down.php\?file\=libxc%2F4.2.3%2Flibxc-4.2.3.tar.gz <br>
<font color="#c0c0c0">...<br>
[liveuser@localhost ~]$ </font>mv libxc-4.2.3/ libxc/<br>
<font color="#c0c0c0">[liveuser@localhost ~]$</font> cd libxc/<br>
<font color="#c0c0c0">[liveuser@localhost libxc]$ </font>autoreconf
-i --force<br>
<font color="#c0c0c0">...<br>
[liveuser@localhost libxc]$</font> ./configure FC=gfortran CC=cc
--prefix=$HOME/libxc<br>
<font color="#c0c0c0">...<br>
[liveuser@localhost libxc]$</font> make<br>
<p><font color="#c0c0c0">...</font><br>
<font color="#c0c0c0"><font color="#c0c0c0">[liveuser@localhost
libxc]$</font><font color="#000000"> make check</font><br>
<font color="#c0c0c0">...</font></font><br>
<font color="#c0c0c0"><font color="#c0c0c0"><font color="#c0c0c0">[liveuser@localhost
libxc]$</font> <font color="#000000">make install</font><br>
<font color="#c0c0c0">...</font></font></font></p>
<font color="#c0c0c0">[liveuser@localhost WIEN2k]$<font
color="#000000"> ./siteconfig</font></font><br>
<font color="#c0c0c0">...</font><br>
<font color="#c0c0c0"> Would you like to use LIBXC (that you have
installed)? (y,N):</font><br>
<p>
y</p>
<p><font color="#999999">...<br>
</font></p>
<font color="#999999">
Do you want to automatically search for LIBXC installations?
(Y,n):</font><br>
Y<br>
<font color="#999999">...<br>
<br>
Please specify a comma separated list of directories to search!
(If no list is entered, /usr/local and /opt will be searched as
default):</font><br>
/home/username<br>
<font color="#999999">Finding the required library in
/home/username/libxc ...<br>
<br>
The following was found as LIBXCROOT: /home/username/xc/lib<br>
Is this the correct directory? (Y,n):</font><br>
n<br>
<font color="#999999">Please enter the directory of your
LIBXC-installation!:</font><br>
<p>/home/<font color="#009900">username</font>/libxc</p>
where <font color="#009900">username</font> above should be
replaced by your user name.<br>
<p>
...</p>
<p><br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17823.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17902.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17902.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18097.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18097.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html</a>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/23/2018 1:11 AM, Pavel Ondračka
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:dJx.1Pi0X.GkE3LbPR7L.1RpicM@seznam.cz">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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 <a class="moz-txt-link-rfc2396E" href="mailto:ashwani.ism@gmail.com"><ashwani.ism@gmail.com></a><br>
Komu: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><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%">thanking
you,</p>
<p style="margin-bottom:0cm;line-height:100%">A. Kumar<br>
</p>
</div>
</div>
</div>
</div>
</blockquote>
</blockquote>
<blockquote type="cite"
cite="mid:dJx.1Pi0X.GkE3LbPR7L.1RpicM@seznam.cz">
</blockquote>
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