Re: [Wien] To install WIEN2k

2018-03-12 Thread Thahirunnisa SR 
Dear Sir,
Thank you very much for your suggestions sir  and definitely, i will follow
accordingly and get success.

On Sun, Mar 11, 2018 at 5:29 AM, Gavin Abo  wrote:

> Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS):
>
> ubuntu@ubuntu:~$ lsb_release -a
> No LSB modules are available.
> Distributor ID:Ubuntu
> Description:Ubuntu 16.04.4 LTS
> Release:16.04
> Codename:xenial
> ubuntu@ubuntu:~$ sudo add-apt-repository "deb
> http://archive.ubuntu.com/ubuntu $(lsb_release -sc) universe"
> ubuntu@ubuntu:~$ sudo apt update
> ubuntu@ubuntu:~$ sudo apt install tcsh
> ...
> ubuntu@ubuntu:~$ sudo apt install gfortran
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~/libxc$ sudo apt install autoconf
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~/libxc$ sudo apt install libtool
> ...
> Do you want to continue? [Y/n] Y
> ...
> ubuntu@ubuntu:~$ cd ~
> ubuntu@ubuntu:~$ wget http://github.com/xianyi/OpenB
> LAS/archive/v0.2.20.tar.gz
> ...
> ubuntu@ubuntu:~$ tar zxvf v0.2.20.tar.gz
> ...
> ubuntu@ubuntu:~$ cd OpenBLAS-0.2.20/
> ubuntu@ubuntu:~/OpenBLAS-0.2.20$ make FC=gfortran
> ...
> ubuntu@ubuntu:~$ cd ~
> ubuntu@ubuntu:~$ wget http://www.tddft.org/programs/
> octopus/down.php?file=libxc/4.0.4/libxc-4.0.4.tar.gz
> ...
> ubuntu@ubuntu:~$ tar zxvf down.php\?file\=libxc%2F4.0.4%
> 2Flibxc-4.0.4.tar.gz
> ...
> ubuntu@ubuntu:~$ mv libxc-4.0.4/ libxc/
> ubuntu@ubuntu:~$ cd libxc/
> ubuntu@ubuntu:~/libxc$ autoreconf -i --force
> ...
> ubuntu@ubuntu:~/libxc$ ./configure FC=gfortran CC=cc --prefix=$HOME/libxc
> ...
> ubuntu@ubuntu:~/libxc$ make
> ...
> ubuntu@ubuntu:~/libxc$ make check
> ...
> ubuntu@ubuntu:~/libxc$ make install
> ...
> ubuntu@ubuntu:~/libxc$ make clean
> ...
> ubuntu@ubuntu:~/libxc$ cd ~
> ubuntu@ubuntu:~$ cd WIEN2k/
> ubuntu@ubuntu:~/WIEN2k$ ls WIEN2k_17.1.tar
> WIEN2k_17.1.tar
> ubuntu@ubuntu:~$ tar xvf WIEN2k_17.1.tar
> ...
> ubuntu@ubuntu:~$ gunzip *.gz
> ...
> ubuntu@ubuntu:~/WIEN2k$ ./expand_lapw
> ...
> continue (y/n)
> y
> ...
> ubuntu@ubuntu:~/WIEN2k$ wget https://raw.githubusercontent.
> com/gsabo/WIEN2k-Patches/master/17.1/siteconfig_lapw.patch
> ...
> ubuntu@ubuntu:~/WIEN2k$ patch -b siteconfig_lapw siteconfig_lapw.patch
> patching file siteconfig_lapw
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ wget https://raw.githubusercontent.
> com/gsabo/WIEN2k-Patches/master/17.1/libxc.patch
> ...
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ patch -b libxc.F libxc.patch
> patching file libxc.F
>
> Note: Other patches at https://github.com/gsabo/WIEN2
> k-Patches/tree/master/17.1 can be applied.
>
> ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ cd ..
> ubuntu@ubuntu:~/WIEN2k$ ./siteconfig
> ...
> continue or stop (c/s) c
> ...
>   Selection: LG
> ...
>  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:$(FOPT) -L../SRC_lib
>   P   Preprocessor flags   '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):-L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas
> -llapack_lapw -lpthread
>   X   LIBX options:-DLIBXC -I/home/ubuntu/libxc/include
>   LIBXC-LIBS:  -L/home/ubuntu/libxc/lib -lxcf03 -lxc
>
>   S   Save and Quit
>
>   To change an item select option.
> Selection: S
> ...
>   Shared Memory Architecture? (y/N):y
>   Do you know/need a command to bind your jobs to specific nodes?
>   (like taskset -c). Enter N / your_specific_command: N
> ...
>(y/N) N
> ...
>  Selection: Q
> ...
> A   Compile all programs (suggested)
>
>  Q   Quit
>
>  Selection: A
> ...
> Compile time errors (if any) were:
>
>
> Check file   compile.msg   in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
> ...
>Please enter the full path of the perl program: /usr/bin/perl
> ...
>  Please enter the full path to your temporary directory: /tmp
> ubuntu@ubuntu:~/WIEN2k$ ./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
>>

Re: [Wien] To install WIEN2k

2018-03-10 Thread Gavin Abo 

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

ubuntu@ubuntu:~$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 16.04.4 LTS
Release:    16.04
Codename:    xenial
ubuntu@ubuntu:~$ sudo add-apt-repository "deb 
http://archive.ubuntu.com/ubuntu $(lsb_release -sc) universe"

ubuntu@ubuntu:~$ sudo apt update
ubuntu@ubuntu:~$ sudo apt install tcsh
...
ubuntu@ubuntu:~$ sudo apt install gfortran
...
Do you want to continue? [Y/n] Y
...
ubuntu@ubuntu:~/libxc$ sudo apt install autoconf
...
Do you want to continue? [Y/n] Y
...
ubuntu@ubuntu:~/libxc$ sudo apt install libtool
...
Do you want to continue? [Y/n] Y
...
ubuntu@ubuntu:~$ cd ~
ubuntu@ubuntu:~$ wget 
http://github.com/xianyi/OpenBLAS/archive/v0.2.20.tar.gz

...
ubuntu@ubuntu:~$ tar zxvf v0.2.20.tar.gz
...
ubuntu@ubuntu:~$ cd OpenBLAS-0.2.20/
ubuntu@ubuntu:~/OpenBLAS-0.2.20$ make FC=gfortran
...
ubuntu@ubuntu:~$ cd ~
ubuntu@ubuntu:~$ wget 
http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.4/libxc-4.0.4.tar.gz

...
ubuntu@ubuntu:~$ tar zxvf 
down.php\?file\=libxc%2F4.0.4%2Flibxc-4.0.4.tar.gz

...
ubuntu@ubuntu:~$ mv libxc-4.0.4/ libxc/
ubuntu@ubuntu:~$ cd libxc/
ubuntu@ubuntu:~/libxc$ autoreconf -i --force
...
ubuntu@ubuntu:~/libxc$ ./configure FC=gfortran CC=cc --prefix=$HOME/libxc
...
ubuntu@ubuntu:~/libxc$ make
...
ubuntu@ubuntu:~/libxc$ make check
...
ubuntu@ubuntu:~/libxc$ make install
...
ubuntu@ubuntu:~/libxc$ make clean
...
ubuntu@ubuntu:~/libxc$ cd ~
ubuntu@ubuntu:~$ cd WIEN2k/
ubuntu@ubuntu:~/WIEN2k$ ls WIEN2k_17.1.tar
WIEN2k_17.1.tar
ubuntu@ubuntu:~$ tar xvf WIEN2k_17.1.tar
...
ubuntu@ubuntu:~$ gunzip *.gz
...
ubuntu@ubuntu:~/WIEN2k$ ./expand_lapw
...
continue (y/n)
y
...
ubuntu@ubuntu:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/siteconfig_lapw.patch

...
ubuntu@ubuntu:~/WIEN2k$ patch -b siteconfig_lapw siteconfig_lapw.patch
patching file siteconfig_lapw
ubuntu@ubuntu:~/WIEN2k/SRC_lapw0$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/libxc.patch

...
ubuntu@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@ubuntu:~/WIEN2k/SRC_lapw0$ cd ..
ubuntu@ubuntu:~/WIEN2k$ ./siteconfig
...
continue or stop (c/s) c
...
  Selection: LG
...
 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@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.

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[Wien] To install WIEN2k

2018-03-09 Thread Thahirunnisa SR 
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.
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