Dear forum,<br><br>I attached my record for quantum espresso installation on 64bit fedora-14 on intel computer.<br>Hope it can save somebody's time.<br><br>WANG Riping<br>2010.2.17<br><br><br>#######################################################################################<br>
#!/bin/bash<br>#quantum espresso installation on 64 bit fedora-14 at intel computer<br><br>#Please follow this record carefully. Many small error takes a newer a lot of time. <br>#1. system installation. when partition the disk, select the first one to use all the hard disk.<br>
<br>#2. set IP and DNS.<br>#IP: 150.46.48.xxx<br>#Netmask: 255.255.255.0<br>#Gateway: 150.46.48.4<br>#DNS: 150.46.44.4 <br><br>#3. set some global setting. This step must be done before install software. <br>
su<br>echo "wang ALL=(ALL) ALL" >> /etc/sudoers && sed -i '1,10s/SELINUX=enforcing/SELINUX=permissive/' /etc/selinux/config <br>exit<br> #add PATH and LD_LIBRARY_PATH in /etc/profile. <br>
#It is better to add by gedit or vi. Such as: sudo gedit /etc/profile <br> #If add by the way like "echo ... >> /etc/profile", <br> #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<br>
#But it is not recommended. I have may times to have error in this way.<br> #intel (icc,ifort and MKL) is automatically installed /opt/intel/<br> #/usr/local/ is for openmpi<br> # So for other version, it is necessary to adjust coresponding numbers when adding PATH and LD_LIBRARY_PATH.<br>
export PATH=$PATH:/opt/intel/bin/:/opt/intel/composerxe-2011.2.137/compiler/bin/intel64:/tmp/espresso-4.2.1/bin/:/usr/local/bin/<br>export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/bin/intel64/:/opt/intel/composerxe-2011.2.137/compiler/lib/intel64/:/usr/local/lib/<br>
<br>exit<br><br> # You have to restart the computer here.<br> <br>#4. install software <br> <br> #Install c++ before install icc and ifort.<br>yum -y install gcc-c++ <br> #MKL is contained automatically.<br> #Download ifort from <a href="http://software.intel.com/en-us/articles/non-commercial-software-download/">http://software.intel.com/en-us/articles/non-commercial-software-download/</a><br>
#It is better to install purely 64 bit code, which can be selected from official download web. <br> #my series number for icc: N5D5-G5HV9WX2<br> #my series number for ifort: VW5G-KXG4S6MM <br> #For detail, following <a href="http://conquer-ur-computer.blogspot.com/2010/12/install-intel-fortran-c-ifort-icc-in.html">http://conquer-ur-computer.blogspot.com/2010/12/install-intel-fortran-c-ifort-icc-in.html</a><br>
<br> # Install openmpi,fftw,espresso<br> # It is better to download from <a href="http://www.open-mpi.org/">http://www.open-mpi.org/</a> .<br> # If use yum install openmpi, it can not recognize gfortran instead of ifort. <br>
# For cc when installing openmpi, I use gcc as default; I try to use icc, but failed.<br> # install fftw. Download fftw from <a href="http://www.fftw.org/index.html">http://www.fftw.org/index.html</a><br> # install quantum espresso. Download from <a href="http://qe-forge.org/frs/?group_id=10">http://qe-forge.org/frs/?group_id=10</a><br>
# 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. <br> # All is installed in root usr.<br>
# 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.<br> <br>su<br>
yum -y install preupgrade && yum -y update && yum -y install gcc-c++ gnuplot octave tigervnc serviceconf wget <br>yum -y groupinstall "Office/Productivity" && yum list openoffice* && yum -y install openoffice.org-langpack-zh_CN # install openoffice. <br>
cd openmpi-1.4.3<br>./configure --prefix=/usr/local F77=ifort FC=ifort<br>make all install <br>cd ..<br>cd fftw-3.2.2<br>./configure --enable-threads<br>make<br>make install<br>cd ..<br>cd espresso-4.2.1<br>./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" <br>
make all<br>cd .. <br>exit<br><br>#5 set ssh and farewall, It is better to set this step after <br>su<br>sudo sed -i 's/GSSAPIAuthentication yes/#GSSAPIAuthentication yes/g' /etc/ssh/sshd_config <br>sudo sed -i 's/GSSAPICleanupCredentials yes/#GSSAPICleanupCredentials yes/g' /etc/ssh/sshd_config<br>
sudo sed -i 's/#RSAAuthentication yes/RSAAuthentication yes/g' /etc/ssh/sshd_config<br>sudo sed -i 's/#PubkeyAuthentication yes/PubkeyAuthentication yes/g' /etc/ssh/sshd_config<br>sudo sed -i 's/#AuthorizedKeysFile/AuthorizedKeysFile/g' /etc/ssh/sshd_config<br>
ssh-agent<br>/etc/init.d/sshd start<br>/etc/init.d/iptables save<br>/etc/init.d/iptables stop<br>chkconfig sshd on<br>exit<br>#######################################################################################<br clear="all">
<br>-- <br><div>******************************************************************************<br>WANG Riping<br>Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), 1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.riping.81@gmail.com" target="_blank">wang.riping.81@gmail.com</a><br>******************************************************************************<br><br><br></div><br>