#! /bin/bash

# This script install wien2k (version is as specified as xxx in inst_wien2k_xxxx) in a Rocks Linux Cluster, in /share/apps/wien2k_par
# Run this as user, not as su. A directory /share/apps/wien2k_par will be created.

# This script assumes (sequence of installation are important as there are strong dependence among these packages.)

# 1. intel icc has already installed. This is not required by wien2k but is required to install ifft, intel version of fft, which could be necessary for succesful installation of distributed version of wien2k. Some include files from ifft are required by wien2k parallel version. icc version 11.0.081 can be conveniently install by running the script http://www2.fizik.usm.my/configrepo/howto/intel/inst_icc_sa. Licence is required. See the icc installation script on how to get the liscence.

# 2. intel ifort has already installed in /share/apps/intel/Compiler/11.1/072/bin/intel64
# This version of ifort can be conveniently installed by running the script at http://www2.fizik.usm.my/configrepo/howto/intel/inst_ifort_sa. This script also installs intel mkl in /share/apps/intel/Compiler/11.1/072/mkl/lib/em64t which is also a must. By default, when running this script, ifftw (see 5 below) will also be installed independently (and automatically) after installation of ifort using the script inst_ifort_sa. Note that instalation of ifft could only be successful if icc has already been installed (see 1. above). Licence is required. See the ifort installation script inst_ifort_sa on how to get the liscence. If icc is not installed, inst_ifort_sa only install ifort but not ifftw.

# 3. intel impi has already installed. In particular, mpiifort is to be found (as /share/apps/intel/impi/3.2.1/bin64/mpiifort). impi can be conveniently installed by running the script at http://www2.fizik.usm.my/configrepo/howto/intel/inst_impi_sa. Use the 3.2.1.009 version.

# 4. fftw-2.1.5 has already installed. The is a fftw2 libraries and is to be found in /share/apps/fftw/lib. The include files for it is to be found in /share/apps/fftw/include/. 
# To conviniently install fftw-2.1.5, see http://www2.fizik.usm.my/configrepo/howto/fftw/inst_fftw215. To successfully run this inst_fftw215 script, mpiifort (No. 3 above) must have already installed.

# 5. ifftw (intel fftw) has already installed. Somehow in order for wien2k parallel to compile, the include files in /share/apps/intel/Compiler/11.0/081/mkl/include/fftw are required. The intel fftw can be conveniently installed by running the script http://www2.fizik.usm.my/configrepo/howto/intel/inst_ifftw_sa. 


mkdir /share/apps/wien2k_par
cd /share/apps/wien2k_par
scp tlyoon@www2.fizik.usm.my:/home/tlyoon/repo/wien2k/WIEN2k_140611.tar .
## password is required to download the source file. 

tar -xvf WIEN2k_140611.tar
gunzip *.gz
./expand_lapw

wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_140611/COMPILER 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_140611/COMPILERC 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_140611/COMPILERP_sa 
wget http://www2.fizik.usm.my/configrepo/howto/wien2k/ver_140611/OPTIONS_140611_sa
cp OPTIONS_140611_sa OPTIONS
cp COMPILERP_sa COMPILERP

./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 only to (Re-)Dimension parameters. Choose 'all'. Reset NMATMAX to > 2 or three times the default. When prompted to 'Recompile', choose to recompile all.

# To use wien2k, a user, say, tlyoon, simply do the following:
# su - tlyoon
# cd /share/apps/wien2k_par/
# sh /share/apps/wien2k_par/siteconfig_lapw
# When prompted to creat .rhost in userconfig, just say no. Creat remote hosts later. 
# . ~/.bashrc
# Issue w2web as tlyoon in /share/apps/wien2k_par/. w2web will be configured for tlyoon 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. 

## 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 web browser will be fired, with the url e.g., http://chakra:7900
# Bookmark the url for future use. 

## Note that the particular lapw0_mpi in SRC_lapw0 may fail to be generated due to the failure related to /share/apps/fftw/lib/libfftw_mpi.a. The rest of other compilation should be OK (of special importance are lapw1_mpi, lapw1c_mpi, lapw2_mpi and lapw2c_mpi). Leave the failure to generate lapw0_lapw alone as it should not cause much problem during actual application of WIEN2k.