23 January 2013

325. Compiling ECCE 6.4 on Debian Testing

!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

There's a new release of ECCE 6.4 out which fixes the following bug: http://verahill.blogspot.com.au/2012/11/minor-bug-in-ecce.html

A note on Java: I've only had luck with the openjdk packages -- not with the Oracle/sun java ones (see here: http://verahill.blogspot.com.au/2012/06/building-ecce-on-debian-testingwheezy.html).

This build was tested in a chrooted Testing/Wheezy i.e. I should've caught most of the necessary packages.

Download the source to ecce from http://ecce.emsl.pnl.gov/using/download.shtml, and put it in e.g. ~/tmp

sudo apt-get install bzip2 build-essential autoconf libtool ant pkg-config gtk+-2.0-dev libxt-dev csh gfortran openjdk-7-jdk python-dev libjpeg-dev imagemagick xterm
cd ~/tmp
tar xvf ecce-v6.4-src.tar.bz2
cd ecce-v6.4/
export ECCE_HOME=`pwd`
cd build/
Hit return if xterm was found... The /home/sandbox/tmp/ecce-v6.4/scripts/sysdir script identifies the build platform directory as: empty Because this value is empty no platform-specific parent directory will be created for ECCE executables, libraries, etc. This works fine unless your site needs support for multiple platforms. Finished checking prerequisites for building ECCE. Do you want to skip these checks for future build_ecce invocations (y/n)? Y
Xerces built
Mesa OpenGL built
wxWidgets built
running build_ext wxPython built
Apache HTTP server built
Making combined tar file ecce.v6.4.tar Copying NWChem binary distribution nwchem-6.1.1-binary-rhel5-gcc4.1.2-m64.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/sandbox/tmp/ecce-v6.4
cd ../ ./install_ecce.v6.4.csh

And see the next section for the installation steps.
The compilation steps take progressively longer and longer, so be patient during the build.

Digital ink is cheap, so I'll show the whole process:
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: [beryllium] localhost Application installation directory: [/home/sandbox/tmp/ecce-v6.4/ecce-v6.4/apps] /home/sandbox/.ecce/apps Server installation directory: [/home/sandbox/.ecce/server] ECCE v6.4 will be installed using the settings: Installation type: [full install] Host name: [localhost] Application installation directory: [/home/sandbox/.ecce/apps] Server installation directory: [/home/sandbox/.ecce/server] Are these choices correct (yes/no/quit)? [yes] Installing ECCE application software in /home/sandbox/.ecce/apps... Extracting application distribution... Extracting NWChem binary distribution... Extracting NWChem common distribution... Extracting client WebHelp distribution... Configuring application software... Configuring NWChem... Installing ECCE server in /home/sandbox/.ecce/server... Extracting data server in /home/sandbox/.ecce/server/httpd... Extracting data libraries in /home/sandbox/.ecce/server/data... Extracting Java Messaging Server in /home/sandbox/.ecce/server/activemq... Configuring ECCE server... ECCE installation succeeded. *************************************************************** !! You MUST perform the following steps in order to use ECCE !! -- Unless only the user 'sandbox' will be running ECCE, start the ECCE server as 'sandbox' with: /home/sandbox/.ecce/server/ecce-admin/start_ecce_server -- To register machines to run computational codes, please see the installation and compute resource registration manuals at http://ecce.pnl.gov/using/installguide.shtml -- Before running ECCE each user must source an environment setup script. For csh/tcsh users add this to ~/.cshrc: if ( -e /home/sandbox/.ecce/apps/scripts/runtime_setup ) then source /home/sandbox/.ecce/apps/scripts/runtime_setup endif For sh/bash users, add this to ~/.profile or ~/.bashrc: if [ -e /home/sandbox/.ecce/apps/scripts/runtime_setup.sh ]; then . /home/sandbox/.ecce/apps/scripts/runtime_setup.sh fi ***************************************************************

Instead of following the instructions above I normally do:
echo 'export ECCE_HOME=/home/sandbox/.ecce/apps' >> ~/.bashrc
echo 'PATH=$PATH:/home/sandbox/.ecce/server/ecce-admin/:/home/sandbox/.ecce/apps/scripts/' >> ~/.bashrc
source ~/.bashrc

You can now start ecce by either doing

or if that complains, do

then waiting a little while (10 s), followed by


Selecting Java version
sudo update-alternatives --config java
There are 7 choices for the alternative java (providing /usr/bin/java). Selection Path Priority Status ------------------------------------------------------------ 0 /usr/lib/jvm/java-6-openjdk-amd64/jre/bin/java 1061 auto mode 1 /usr/bin/gij-4.4 1044 manual mode 2 /usr/bin/gij-4.6 1046 manual mode 3 /usr/bin/gij-4.7 1047 manual mode 4 /usr/lib/jvm/j2re1.6-oracle/bin/java 314 manual mode 5 /usr/lib/jvm/j2sdk1.6-oracle/jre/bin/java 315 manual mode 6 /usr/lib/jvm/java-6-openjdk-amd64/jre/bin/java 1061 manual mode * 7 /usr/lib/jvm/java-7-openjdk-amd64/jre/bin/java 1051 manual mode

I've got ECCE running fine with openjdk 7 as well as openjdk 6.

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