#!/bin/bash
#quantum espresso installation on 64 bit fedora-14 at intel computer

#Please follow this record carefully. Many small error takes a newer a lot of time. 
#1. system installation. when partition the disk, select the first one to use all the hard disk.

#2. set IP and DNS.
#IP:       150.46.48.xxx
#Netmask:  255.255.255.0
#Gateway:  150.46.48.4
#DNS:      150.46.44.4 

#3. set some global setting. This step must be done before install software.  
su
echo "wang ALL=(ALL)  ALL" >> /etc/sudoers && sed -i '1,10s/SELINUX=enforcing/SELINUX=permissive/'   /etc/selinux/config 
exit
    #add PATH and LD_LIBRARY_PATH in /etc/profile. 
    #It is better to add by gedit or vi. Such as: sudo gedit /etc/profile 
    #If add by the way like "echo ... >> /etc/profile", 
    #It may be in root:  echo "export LD_LIBRARY_PATH=/opt/intel/bin/intel64/:/opt/intel/composerxe-2011.2.137/compiler/lib/intel64/:/usr/local/lib" >> /etc/profile
    #But it is not recommended. I have may times to have error in this way.
    #intel (icc,ifort and MKL) is automatically installed /opt/intel/
    #/usr/local/ is for openmpi
    # So for other version, it is necessary to adjust coresponding numbers when adding PATH and LD_LIBRARY_PATH.
export PATH=$PATH:/opt/intel/bin/:/opt/intel/composerxe-2011.2.137/compiler/bin/intel64:/tmp/espresso-4.2.1/bin/:/usr/local/bin/
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/bin/intel64/:/opt/intel/composerxe-2011.2.137/compiler/lib/intel64/:/usr/local/lib/

exit

    # You have to restart the computer here.
 
#4. install software 
 
   #Install c++ before install icc and ifort.
yum -y install gcc-c++ 
   #MKL is contained automatically.
   #Download ifort from http://software.intel.com/en-us/articles/non-commercial-software-download/
   #It is better to install purely 64 bit code, which can be selected from official download web. 
   #my series number for icc: N5D5-G5HV9WX2
   #my series number for ifort: VW5G-KXG4S6MM 
   #For detail, following http://conquer-ur-computer.blogspot.com/2010/12/install-intel-fortran-c-ifort-icc-in.html
   
   # Install openmpi,fftw,espresso
   # It is better to download from http://www.open-mpi.org/ .
   # If use yum install openmpi, it can not recognize gfortran instead of ifort. 
   # For cc when installing openmpi, I use gcc as default; I try to use icc, but failed.
   # install fftw. Download fftw from http://www.fftw.org/index.html
   # install quantum espresso. Download from http://qe-forge.org/frs/?group_id=10
   # when configure, /opt/intel/mkl/lib/intel64 are diretory where MKL is installed. Do not miss -L in this line. /home/wang/espresso/install are espress to be installed. Do not miss -lmkl_em64t_nothread. 
   # All is installed in root usr.
   # For espresso, for my case, the pseudopotential files must be stored in /home/wang/espreso/pseudo/, otherwise the cp.x can not find pseudo potential files. cp.x do do recoganize PSEUDO_DIR in the input file.
 
su
yum -y install preupgrade &&  yum -y update && yum -y install gcc-c++ gnuplot octave tigervnc serviceconf wget 
yum -y groupinstall "Office/Productivity"  && yum list openoffice* && yum -y install openoffice.org-langpack-zh_CN   # install openoffice.     
cd openmpi-1.4.3
./configure --prefix=/usr/local F77=ifort FC=ifort
make all install 
cd ..
cd fftw-3.2.2
./configure --enable-threads
make
make install
cd ..
cd espresso-4.2.1
./configure BLAS_LIBS="-L/tmp/espresso-4.2.1/install -L/opt/intel/mkl/lib/intel64 -lmkl_em64t_nothread"  LAPACK_LIBS="-L/tmp/espresso-4.2.1/install -L/opt/intel/mkl/lib/intel64" 
make all
cd .. 
exit

#5 set ssh and farewall, It is better to set this step after 
su
sudo sed -i 's/GSSAPIAuthentication yes/#GSSAPIAuthentication yes/g' /etc/ssh/sshd_config  
sudo sed -i 's/GSSAPICleanupCredentials yes/#GSSAPICleanupCredentials yes/g' /etc/ssh/sshd_config
sudo sed -i 's/#RSAAuthentication yes/RSAAuthentication yes/g' /etc/ssh/sshd_config
sudo sed -i 's/#PubkeyAuthentication yes/PubkeyAuthentication yes/g' /etc/ssh/sshd_config
sudo sed -i 's/#AuthorizedKeysFile/AuthorizedKeysFile/g' /etc/ssh/sshd_config
ssh-agent
/etc/init.d/sshd start
/etc/init.d/iptables save
/etc/init.d/iptables stop
chkconfig sshd on
exit
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