[Wien] System configuration

[Gavin Abo]

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 at computername:~$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 18.04.2 LTS
Release:    18.04
Codename:    bionic
username at computername:~$ ifort -v
ifort version 19.0.4.243
username at computername:~$ icc -v
icc version 19.0.4.243 (gcc version 7.4.0 compatibility)
username at computername:~$ cd ~
username at computername:~$ wget 
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.3.4/libxc-4.3.4.tar.gz
...
username at 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 at computername:~$ tar xvf 
down.php\?file\=libxc%2F4.3.4%2Flibxc-4.3.4.tar.gz
...
username at computername:~$ mv libxc-4.3.4 libxc
username at computername:~$ cd libxc/
username at computername:~/libxc$ autoreconf -i --force
...
username at computername:~/libxc$ ./configure FC=ifort CC=icc 
--prefix=$HOME/libxc
...
username at computername:~/libxc$ make
...
username at 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 at computername:~/libxc$ make install
username at computername:~/libxc$ cp -r ~/libxc/lib ~/libxc/lib64
username at computername:~/libxc$ ls ~/libxc/lib64
libxc.a  libxcf03.a  libxcf03.la  libxcf90.a  libxcf90.la libxc.la  
pkgconfig
username at computername:~/libxc$ cd ~/WIEN2k
username at computername:~/WIEN2k$ ls -l
total 123416
-rw-r--r-- 1 username username 126371840 Mar 18 14:02 WIEN2k_18.2.tar
username at computername:~/WIEN2k$ tar xvf WIEN2k_18.2.tar
...
username at computername:~/WIEN2k$ gunzip *.gz
username at 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 at computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/siteconfig_lapw.patch
...
username at computername:~/WIEN2k$ patch -b siteconfig_lapw 
siteconfig_lapw.patch
patching file siteconfig_lapw
username at 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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