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