<div dir="ltr">Dear Sir,<div>Thank you very much for your suggestions sir and definitely, i will follow accordingly and get success.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Mar 11, 2018 at 5:29 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Below steps on a WIEN2k install (using gfortran/cc, Ubuntu, OpenBLAS):<br>
<br>
ubuntu@ubuntu:~$ lsb_release -a<br>
No LSB modules are available.<br>
Distributor ID: Ubuntu<br>
Description: Ubuntu 16.04.4 LTS<br>
Release: 16.04<br>
Codename: xenial<br>
ubuntu@ubuntu:~$ sudo add-apt-repository "deb <a href="http://archive.ubuntu.com/ubuntu" rel="noreferrer" target="_blank">http://archive.ubuntu.com/ubun<wbr>tu</a> $(lsb_release -sc) universe"<br>
ubuntu@ubuntu:~$ sudo apt update<br>
ubuntu@ubuntu:~$ sudo apt install tcsh<br>
...<br>
ubuntu@ubuntu:~$ sudo apt install gfortran<br>
...<br>
Do you want to continue? [Y/n] Y<br>
...<br>
ubuntu@ubuntu:~/libxc$ sudo apt install autoconf<br>
...<br>
Do you want to continue? [Y/n] Y<br>
...<br>
ubuntu@ubuntu:~/libxc$ sudo apt install libtool<br>
...<br>
Do you want to continue? [Y/n] Y<br>
...<br>
ubuntu@ubuntu:~$ cd ~<br>
ubuntu@ubuntu:~$ wget <a href="http://github.com/xianyi/OpenBLAS/archive/v0.2.20.tar.gz" rel="noreferrer" target="_blank">http://github.com/xianyi/OpenB<wbr>LAS/archive/v0.2.20.tar.gz</a><br>
...<br>
ubuntu@ubuntu:~$ tar zxvf v0.2.20.tar.gz<br>
...<br>
ubuntu@ubuntu:~$ cd OpenBLAS-0.2.20/<br>
ubuntu@ubuntu:~/OpenBLAS-0.2.2<wbr>0$ make FC=gfortran<br>
...<br>
ubuntu@ubuntu:~$ cd ~<br>
ubuntu@ubuntu:~$ wget <a href="http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.4/libxc-4.0.4.tar.gz" rel="noreferrer" target="_blank">http://www.tddft.org/programs/<wbr>octopus/down.php?file=libxc/4.<wbr>0.4/libxc-4.0.4.tar.gz</a><br>
...<br>
ubuntu@ubuntu:~$ tar zxvf down.php\?file\=libxc%2F4.0.4%<wbr>2Flibxc-4.0.4.tar.gz<br>
...<br>
ubuntu@ubuntu:~$ mv libxc-4.0.4/ libxc/<br>
ubuntu@ubuntu:~$ cd libxc/<br>
ubuntu@ubuntu:~/libxc$ autoreconf -i --force<br>
...<br>
ubuntu@ubuntu:~/libxc$ ./configure FC=gfortran CC=cc --prefix=$HOME/libxc<br>
...<br>
ubuntu@ubuntu:~/libxc$ make<br>
...<br>
ubuntu@ubuntu:~/libxc$ make check<br>
...<br>
ubuntu@ubuntu:~/libxc$ make install<br>
...<br>
ubuntu@ubuntu:~/libxc$ make clean<br>
...<br>
ubuntu@ubuntu:~/libxc$ cd ~<br>
ubuntu@ubuntu:~$ cd WIEN2k/<br>
ubuntu@ubuntu:~/WIEN2k$ ls WIEN2k_17.1.tar<br>
WIEN2k_17.1.tar<br>
ubuntu@ubuntu:~$ tar xvf WIEN2k_17.1.tar<br>
...<br>
ubuntu@ubuntu:~$ gunzip *.gz<br>
...<br>
ubuntu@ubuntu:~/WIEN2k$ ./expand_lapw<br>
...<br>
continue (y/n)<br>
y<br>
...<br>
ubuntu@ubuntu:~/WIEN2k$ wget <a href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/siteconfig_lapw.patch" rel="noreferrer" target="_blank">https://raw.githubusercontent.<wbr>com/gsabo/WIEN2k-Patches/maste<wbr>r/17.1/siteconfig_lapw.patch</a><br>
...<br>
ubuntu@ubuntu:~/WIEN2k$ patch -b siteconfig_lapw siteconfig_lapw.patch<br>
patching file siteconfig_lapw<br>
ubuntu@ubuntu:~/WIEN2k/SRC_lap<wbr>w0$ wget <a href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/libxc.patch" rel="noreferrer" target="_blank">https://raw.githubusercontent.<wbr>com/gsabo/WIEN2k-Patches/maste<wbr>r/17.1/libxc.patch</a><br>
...<br>
ubuntu@ubuntu:~/WIEN2k/SRC_lap<wbr>w0$ patch -b libxc.F libxc.patch<br>
patching file libxc.F<br>
<br>
Note: Other patches at <a href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1" rel="noreferrer" target="_blank">https://github.com/gsabo/WIEN2<wbr>k-Patches/tree/master/17.1</a> can be applied.<br>
<br>
ubuntu@ubuntu:~/WIEN2k/SRC_lap<wbr>w0$ cd ..<br>
ubuntu@ubuntu:~/WIEN2k$ ./siteconfig<br>
...<br>
continue or stop (c/s) c<br>
...<br>
Selection: LG<br>
...<br>
Your compiler: gfortran<br>
...<br>
Your compiler: cc<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>
...<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/ubuntu<br>
Finding the required library in /home/ubuntu/libxc ...<br>
<br>
The following was found as LIBXCROOT: /home/ubuntu/xc/lib<br>
Is this the correct directory? (Y,n):<br>
n<br>
Please enter the directory of your LIBXC-installation!:<br>
/home/ubuntu/libxc<br>
...<br>
Selection: R<br>
...<br>
Real libraries=-L/home/ubuntu/OpenB<wbr>LAS-0.2.20 -lopenblas -llapack -lpthread<br>
...<br>
Current settings:<br>
O Compiler options: -ffree-form -O2 -ffree-line-length-none<br>
L Linker Flags: $(FOPT) -L../SRC_lib<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -L/home/ubuntu/OpenBLAS-0.2.20 -lopenblas -llapack_lapw -lpthread<br>
X LIBX options: -DLIBXC -I/home/ubuntu/libxc/include<br>
LIBXC-LIBS: -L/home/ubuntu/libxc/lib -lxcf03 -lxc<br>
<br>
S Save and Quit<br>
<br>
To change an item select option.<br>
Selection: S<br>
...<br>
Shared Memory Architecture? (y/N):y<br>
Do you know/need a command to bind your jobs to specific nodes?<br>
(like taskset -c). Enter N / your_specific_command: N<br>
...<br>
(y/N) N<br>
...<br>
Selection: Q<br>
...<br>
A Compile all programs (suggested)<br>
<br>
Q Quit<br>
<br>
Selection: A<br>
...<br>
Compile time errors (if any) were:<br>
<br>
<br>
Check file compile.msg in the corresponding SRC_* directory for the<br>
compilation log and more info on any compilation problem.<br>
...<br>
Please enter the full path of the perl program: /usr/bin/perl<br>
...<br>
Please enter the full path to your temporary directory: /tmp<br>
ubuntu@ubuntu:~/WIEN2k$ ./userconfig_lapw<br>
<br>
...<span class="im HOEnZb"><br>
<br>
On 3/9/2018 5:45 AM, Thahirunnisa SR wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Sir,<br>
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.<br>
</blockquote></span><div class="HOEnZb"><div class="h5">
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