25 March 2013

370. Compiling ECCE 6.4 on Scientific Linux 6.3 (Carbon; Red Hat; CentOS)

!NOTE! If you provide ECCE with 'localhost' as the hostname, be aware that this will block outside access: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id858/#post_3178

This build is almost identical to that on Fedora 18. I'm posting it as a separate post since I suspect a fair number of nwchem/ecce users are using Scientific Linux/CentOS/Red Hat. The main difference between fedora 18 and scientific linux 6.3 is that you don't have to worry about getops.pl errors on scientific linux. Yes, no manual patching, which probably reflects the more conservative approach in SL/RHEL than in fedora.

1. Get the files
Go to http://ecce.emsl.pnl.gov/using/download.shtml, fill out the form and download ecce-v6.4-src.tar.gz and put it in ~/tmp.

2. Install dependencies and build
sudo yum install vim csh gcc gcc-c++ gcc-gfortran java-1.7.0-openjdk-devel python-devel ant gtk2-devel libjpeg-turbo-devel libtool ImageMagick libXt-devel xterm mesa-libGLU-devel
cd ~/tmp
tar xvf ecce-v6.4-src.tar.bz2
cd ecce-v6.4/
export ECCE_HOME=`pwd`
cd build/
Do you want to skip these checks for future build_ecce invocations (y/n)?
Answer yes

Xerces built
Mesa OpenGL built
wxWidgets built
wxPython built
Apache HTTP server built
Copying JMS server distribution jms_server.tar.bz2 Making server tar file ecce_server.tar Copying WebHelp tar file eccewebhelp.tar.bz2 Making combined tar file ecce.v6.4.tar Copying NWChem binary distribution nwchem-6.1.1-binary-rhel5-gcc4.1.2-m32.tar.bz2 Copying NWChem common distribution nwchem-6.1.1-binary-common.tar.bz2 Concatenating install script and combined tar file ecce.v6.4.tar create_ecce_bin finished ECCE built and distribution created in /home/me/tmp/ecce-v6.4
3. Install
cp ~/tmp/ecce-v6.4/install_ecce.v6.4.csh ~/
cd ~
Extracting ECCE distribution from ./install_ecce.v6.4.csh... hostname: Unknown host Main ECCE installation menu =========================== 1) Help on main menu options 2) Prerequisite software check 3) Full install 4) Full upgrade 5) Application software install 6) Application software upgrade 7) Server install 8) Server upgrade IMPORTANT: If you are uncertain about any aspect of installing or running ECCE at your site, please refer to the detailed ECCE Installation and Administration Guide at http://ecce.pnl.gov/docs/installation/2864B-Installation.pdf Hit at prompts to accept the default value in brackets. Selection: [1] 3 Host name: [localhost (could not successfully ping science!)] localhost Application installation directory: [/home/me/ecce-v6.4/apps] Server installation directory: [/home/me/ecce-v6.4/server] ECCE v6.4 will be installed using the settings: Installation type: [full install] Host name: [localhost] Application installation directory: [/home/me/ecce-v6.4/apps] Server installation directory: [/home/me/ecce-v6.4/server] Are these choices correct (yes/no/quit)? [yes] yes

Put the following in your ~/.bashrc:
export ECCE_HOME=/home/me/ecce-v6.4/apps export PATH=${ECCE_HOME}/scripts:${ECCE_HOME}/scripts/parsers:$PATH alias stopecce='/home/me/ecce-v6.4/server/ecce-admin/stop_ecce_server' alias startecce='/home/me/ecce-v6.4/server/ecce-admin/start_ecce_server'
and do
source ~/.bashrc

Make sure that you hostname is in your hosts file, e.g. localhost localhost.localdomain localhost4 localhost4.localdomain4 science! ::1 localhost localhost.localdomain localhost6 localhost6.localdomain6
where science! is my hostname (I regret using ! in the hostname, but oddly I haven't actually had issues with it yet. Still, don't do it.). If it's not, you'll get a ton of errors.

4. Run.
You can now start ecce by doing

I've tested this on a headless box (small intel Atom with 512 Mb RAM) and it worked fine. I tried running calcs locally as well, and everything worked.

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