#! /bin/bash

# This script installs parallel version of wien2k (version is as specified as xxx in inst_wien2k_xxxx) in a CENTOS 6.3 linux host.
# This scripts is specifically meant to install wien2k in the directory /home/common/nfs/wien2k for user common. 
# Run this as user, not as su. 

# This script assumes (sequence of installation are important)

# intel ifort, intel fftw (ifftw), intel mpi (impi) are already installed in /home/common/nfs/intel. Specifically, 

# intel ifort is already installed in /home/common/nfs/Compiler/11.1/072/bin/intel64/ifort
# intel impi is already installed in /home/common/nfs/intel/impi/4.1.0.024/bin64/mpiifort
# ifftw library is already installed in /home/common/nfs/intel/Compiler/11.1/072/mkl/lib/em64t/libfftw2xf_intel.a. The include file is in /home/common/nfs/intel/Compiler/11.0/081/mkl/include/fftw. However, ifftw is not compulsory. 

mkdir /home/common/nfs/wien2k
cd /home/common/nfs/wien2k
scp tlyoon@www2.fizik.usm.my:/home/tlyoon/repo/wien2k/WIEN2k_12.1.tar .
## password required to download the source file. 

tar -xvf WIEN2k_12.1.tar
gunzip *.gz
./expand_lapw

wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_12.2/nfs/COMPILER 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_12.2/nfs/COMPILERC 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_12.2/nfs/COMPILERP 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_12.2/nfs/OPTIONS_ver_12.2
cp OPTIONS_ver_12.2 OPTIONS

./siteconfig_lapw

# During ./siteconfig, when prompted for system option, choose K1 (mkl 11.1 and ifort). Say OK and Save (particularly, say yes to shared memory / configure parallel options). When prompted for compilers or libraries, just press return (accept the default choices). Say YES to (Re-)Dimension parameters to reset NMATMAX = 15000, NUME = 1500. When prompted to 'Recompile', choose to recompile all.

./userconfig_lapw
# If you are compiling wien2k in chakra, when prompted to creat .rhost in userconfig, just say no. Creat remote hosts later. 

. ~/.bashrc

## w2web will be configured now. You will be promted for admin and password. If left unasnwered, the default userid will be 'admin', and password will be 'password'. Enter yes to all the prompt.
w2web


## In case the default port number 7890 has already been used, simply issue 
# w2web -p portnumber
# where portnumber is any number > 7890 (say 7900)
# Launch wien2k web by issuing 'w2web'. Or alternatively, issue e.g., 'firefox http://chakra:7900'
# A webbrowser will be fired, with the url e.g., http://chakra:7900
# Bookmark the url for future use. 

## Finally, if the compilation does not success, probably its because the libraries path are not specificied in /etc/ld.so.conf. Check what's contain there. On the PC where wien2k parallel has been successfully compiled,the /etc/ld.so.conf file contains these entries

#/usr/local/cuda-5.0/lib64
#/usr/lib/
#/lib64
#/usr/lib64
#/home/common/nfs/intel/Compiler/11.1/072/mkl/lib/em64t
#/home/common/nfs/intel/Compiler/11.1/072/lib/intel64
#/home/common/nfs/intel/impi/4.1.0.024/lib64

# These are libraries path that are needed when compiling wien2k. add these entries to your /etc/ld.so.conf file if they make sense to you system. after modifying the file, you should activate it by issuing 'ldconfig'. Edit the ld.so.conf file only as an su.