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<p>At [1], it has:<br>
</p>
<p><i>Questions about the library can be sent to the Libxc
<a class="moz-txt-link-rfc2396E" href="http://www.tddft.org/mailman/listinfo/Libxc"><http://www.tddft.org/mailman/listinfo/Libxc></a> mailing
list.</i><br>
</p>
<p>So, if you are having issues with libxc for your system, you may
have to contact the libxc mailing list.<br>
</p>
<p>However, I downloaded the 30 day trial of Intel's Parallel Studio
XE 2019 update 4 cluster edition [2]. I did a serial compile of
WIEN2k 18.2 with libxc 4.3.4 on a Ubuntu 18.04.2 LTS system and
siteconfig completed having no compile errors as seen below.<br>
</p>
<p><br>
</p>
<p>username@computername:~$ lsb_release -a<br>
No LSB modules are available.<br>
Distributor ID: Ubuntu<br>
Description: Ubuntu 18.04.2 LTS<br>
Release: 18.04<br>
Codename: bionic<br>
username@computername:~$ ifort -v<br>
ifort version 19.0.4.243<br>
username@computername:~$ icc -v<br>
icc version 19.0.4.243 (gcc version 7.4.0 compatibility)<br>
username@computername:~$ cd ~<br>
username@computername:~$ wget
<a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz">http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz</a><br>
...<br>
username@computername:~$ ls -l
down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz<br>
-rw-r--r-- 1 username username 15602575 Mar 4 16:46
'down.php?file=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz'<br>
username@computername:~$ tar xvf
down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz<br>
...<br>
username@computername:~$ mv libxc-4.3.4 libxc<br>
username@computername:~$ cd libxc/<br>
username@computername:~/libxc$ autoreconf -i --force<br>
...<br>
username@computername:~/libxc$ ./configure FC=ifort CC=icc
--prefix=$HOME/libxc<br>
...<br>
username@computername:~/libxc$ make<br>
...<br>
username@computername:~/libxc$ make check<br>
...<br>
<font color="#006600">PASS: xc-run_testsuite</font><br>
============================================================================<br>
Testsuite summary for libxc 4.3.4<br>
============================================================================<br>
<font color="#006600"># TOTAL: 1<br>
# PASS: 1</font><br>
# SKIP: 0<br>
# XFAIL: 0<br>
# FAIL: 0<br>
# XPASS: 0<br>
# ERROR: 0<br>
============================================================================<br>
...<br>
username@computername:~/libxc$ make install<br>
username@computername:~/libxc$ cp -r ~/libxc/lib ~/libxc/lib64<br>
username@computername:~/libxc$ ls ~/libxc/lib64<br>
libxc.a libxcf03.a libxcf03.la libxcf90.a libxcf90.la
libxc.la pkgconfig<br>
username@computername:~/libxc$ cd ~/WIEN2k<br>
username@computername:~/WIEN2k$ ls -l<br>
total 123416<br>
-rw-r--r-- 1 username username 126371840 Mar 18 14:02
WIEN2k_18.2.tar<br>
username@computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar <br>
...<br>
username@computername:~/WIEN2k$ gunzip *.gz<br>
username@computername:~/WIEN2k$ ./expand_lapw <br>
WARNING: This will expand all WIEN.tar files !!!<br>
It will overwrite all changes you have made previously in the WIEN
subdirectories<br>
continue (y/n) <br>
y<br>
...<br>
username@computername:~/WIEN2k$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/siteconfig_lapw.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/siteconfig_lapw.patch</a><br>
...<br>
username@computername:~/WIEN2k$ patch -b siteconfig_lapw
siteconfig_lapw.patch <br>
patching file siteconfig_lapw<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: LI<br>
...<br>
Your compiler: ifort<br>
...<br>
Your compiler: icc<br>
...<br>
Would you like to use LIBXC (that you have installed)? (y,N): <br>
y<br>
...<br>
Do you want to automatically search for LIBXC installations?
(Y,n):<br>
Y<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):<br>
/home/username/libxc<br>
Finding the required library in /home/username/libxc ...<br>
<br>
More than one libxc was found in the specified directory(ies).<br>
Pick one of the following (enter the number of the line of your
choice or 0 to manually specify a path)!:<br>
/home/username/libxc/src/.libs/libxc.a<br>
/home/username/libxc/lib64/libxc.a<br>
/home/username/libxc/lib/libxc.a<br>
2<br>
Current settings:<br>
O Compiler options: -O1 -FR -mp1 -w -prec_div -pc80
-pad -ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
L Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core<br>
X LIBX options: -DLIBXC
-I/home/username/libxc/include<br>
LIBXC-LIBS: -L/home/username/libxc/lib64/
-lxcf03 -lxc<br>
<br>
S Save and Quit<br>
<br>
To change an item select option.<br>
Selection: S<br>
...<br>
Shared Memory Architecture? (y/N):y<br>
Do you know/need a command to bind your jobs to specific nodes?<br>
(like taskset -c). Enter N / your_specific_command: N<br>
...<br>
Do you have MPI, ScaLAPACK, ELPA, or FFTW installed and intend
to run<br>
finegrained parallel? <br>
<br>
This is useful only for BIG cases (50 atoms and more / unit
cell) <br>
and your HARDWARE has at least 16 cores (or is a cluster with
Infiniband)<br>
You need to KNOW details about your installed MPI, ELPA, and
FFTW )<br>
<br>
(y/N) N<br>
...<br>
Selection: Q<br>
...<br>
Selection: A<br>
...<br>
Compile time errors (if any) were:<br>
<br>
...<br>
Please enter the full path of the perl program: /usr/bin/perl<br>
...<br>
Please enter the full path to your temporary directory: /tmp<br>
...<br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://tddft.org/programs/libxc/">https://tddft.org/programs/libxc/</a></p>
<p>[2]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/parallel-studio-xe/choose-download/free-trial-cluster-linux-fortran">https://software.intel.com/en-us/parallel-studio-xe/choose-download/free-trial-cluster-linux-fortran</a></p>
<p><br>
</p>
<div class="moz-cite-prefix">On 5/26/2019 11:36 PM, Indranil mal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMXVQEGKxpEbj+q51h5BRLsEatZ1Pkjvb+s+79qD-21W4AJ_Bg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div>Sir, I am unable to compile libxc any 4.x ./configure
FC= ifort CC=icc but they can be easily compiled with the
help of autoconfiguration ./ configure with ifort and icc
getting the following error <br>
</div>
<div>configure: error: in `/home/dps/libxc-4.1.1':<br>
configure: error: C compiler cannot create executables<br>
See `config.log' for more details</div>
<div><br>
</div>
<div>Also unable to install ELPA<br>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAMXVQEGKxpEbj+q51h5BRLsEatZ1Pkjvb+s+79qD-21W4AJ_Bg@mail.gmail.com"></blockquote>
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