[Wien] To install WIEN2k

[Gavin Abo]

Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS):

ubuntu at ubuntu:~$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 16.04.4 LTS
Release:    16.04
Codename:    xenial
ubuntu at ubuntu:~$ sudo add-apt-repository "deb 
http://archive.ubuntu.com/ubuntu $(lsb_release -sc) universe"
ubuntu at ubuntu:~$ sudo apt update
ubuntu at ubuntu:~$ sudo apt install tcsh
...
ubuntu at ubuntu:~$ sudo apt install gfortran
...
Do you want to continue? [Y/n] Y
...
ubuntu at ubuntu:~/libxc$ sudo apt install autoconf
...
Do you want to continue? [Y/n] Y
...
ubuntu at ubuntu:~/libxc$ sudo apt install libtool
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Do you want to continue? [Y/n] Y
...
ubuntu at ubuntu:~$ cd ~
ubuntu at ubuntu:~$ wget 
http://github.com/xianyi/OpenBLAS/archive/v0.2.20.tar.gz
...
ubuntu at ubuntu:~$ tar zxvf v0.2.20.tar.gz
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ubuntu at ubuntu:~$ cd OpenBLAS-0.2.20/
ubuntu at ubuntu:~/OpenBLAS-0.2.20$ make FC=gfortran
...
ubuntu at ubuntu:~$ cd ~
ubuntu at ubuntu:~$ wget 
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.4/libxc-4.0.4.tar.gz
...
ubuntu at ubuntu:~$ tar zxvf 
down.php\?file\=libxc%2F4.0.4%2Flibxc-4.0.4.tar.gz
...
ubuntu at ubuntu:~$ mv libxc-4.0.4/ libxc/
ubuntu at ubuntu:~$ cd libxc/
ubuntu at ubuntu:~/libxc$ autoreconf -i --force
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ubuntu at ubuntu:~/libxc$ ./configure FC=gfortran CC=cc --prefix=$HOME/libxc
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ubuntu at ubuntu:~/libxc$ make
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ubuntu at ubuntu:~/libxc$ make check
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ubuntu at ubuntu:~/libxc$ make install
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ubuntu at ubuntu:~/libxc$ make clean
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ubuntu at ubuntu:~/libxc$ cd ~
ubuntu at ubuntu:~$ cd WIEN2k/
ubuntu at ubuntu:~/WIEN2k$ ls WIEN2k_17.1.tar
WIEN2k_17.1.tar
ubuntu at ubuntu:~$ tar xvf WIEN2k_17.1.tar
...
ubuntu at ubuntu:~$ gunzip *.gz
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ubuntu at ubuntu:~/WIEN2k$ ./expand_lapw
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continue (y/n)
y
...
ubuntu at ubuntu:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/siteconfig_lapw.patch
...
ubuntu at ubuntu:~/WIEN2k$ patch -b siteconfig_lapw siteconfig_lapw.patch
patching file siteconfig_lapw
ubuntu at ubuntu:~/WIEN2k/SRC_lapw0$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/libxc.patch
...
ubuntu at ubuntu:~/WIEN2k/SRC_lapw0$ patch -b libxc.F libxc.patch
patching file libxc.F

Note: Other patches at 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 can be applied.

ubuntu at ubuntu:~/WIEN2k/SRC_lapw0$ cd ..
ubuntu at ubuntu:~/WIEN2k$ ./siteconfig
...
continue or stop (c/s) c
...
   Selection: LG
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      Your compiler: gfortran
...
      Your compiler: cc
...
  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/ubuntu
  Finding the required library in /home/ubuntu/libxc ...

The following was found as LIBXCROOT: /home/ubuntu/xc/lib
Is this the correct directory? (Y,n):
n
  Please enter the directory of your LIBXC-installation!:
/home/ubuntu/libxc
...
Selection: R
...
      Real libraries=-L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas -llapack 
-lpthread
...
  Current settings:
   O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
   L   Linker Flags:            $(FOPT) -L../SRC_lib
   P   Preprocessor flags       '-DParallel'
   R   R_LIBS (LAPACK+BLAS):    -L/home/ubuntu/OpenBLAS-0.2.20 
-lopenblas -llapack_lapw -lpthread
   X   LIBX options:            -DLIBXC -I/home/ubuntu/libxc/include
       LIBXC-LIBS:              -L/home/ubuntu/libxc/lib -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
...
    (y/N) N
...
      Selection: Q
...
     A   Compile all programs (suggested)

      Q   Quit

      Selection: A
...
Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
...
    Please enter the full path of the perl program: /usr/bin/perl
...
  Please enter the full path to your temporary directory: /tmp
ubuntu at ubuntu:~/WIEN2k$ ./userconfig_lapw

...

On 3/9/2018 5:45 AM, Thahirunnisa SR wrote:
> Dear Sir,
>      I am a beginner as far as WIEN2k and I joined Ph.D. recently. I 
> want to install WIEN2k software using Ubuntu Linux operating system(64 
> bit).  Ubuntu provides gfortran.  So I tried to compile WIEN2k 
> following the instructions are given in wien2k userguide.  During this 
> process, a warning statement like:"opt/gotolib" is not found and 
> gotolib may be downloaded from..........So, I downloaded, OpenBLAS 
> -0.2.20 at TACC as per the instructions.  But I do not know, how to 
> use this to install WIEN2k.  So, I kindly request to give 
> your valuable guidelines for the same.  So that I can install WIEN2k 
> and do my Ph.D.