CPMD: automatic compilation on a Ubuntu Linux system

Procedure using Ubuntu 8.10 to 10.04, x86 or x86_64

We start on a Windows or a Linux box with Ubuntu 9.10 running from CD. It has been tested on a Windows P4/x86, on a dual core AMD64 (x86_64), and on an Intel Dual Core E-7400 (Conroe) box. Download e.g. ubuntu-9.10-desktop-i386.iso or ubuntu-9.10-desktop-amd64.iso and burn the CD.

	ubuntu-10.04-desktop-i386.iso		ubuntu.com 699 MB
	ubuntu-10.04-desktop-amd64.iso		ubuntu.com 698 MB

Start Ubuntu from the CD. You automatically get connected with the internet.
Start a browser and get from http://www.cpmd.org under /Downloads cpmdv3.13_2.tar.gz, then (2) cpmd-test.tar.gz and (3) cpmd2cube.tar.gz under /Contrib, each. You need a password, obtained by registering. Save all in /home/ubuntu.

Download the script ubuntucpmd (for 32 and 64 bit) and save it in /home/ubuntu.

This script will also install the molecular graphics package (4) VMD-1.8.7 if it finds the archive vmd-1.8.7.bin.LINUX.opengl.tar.gz or
vmd-1.8.7.bin.LINUXAMD64.opengl.tar.gz in /home/ubuntu. With this addition runme-b2h6.sh (see below) will produce .tga images identical to the .jpg in the /CPMD-test/properties folder using the VMD-rendering scripts therein (thanks to Axel Kohlmeyer). Without VMD and the rendering scripts you can still directly render the cube files using Molekel-5.4 (or 4.3) and obtain orbital and density plots of similar if not higher quality.

If you do not comment this out in ubuntucpmd the three downloads (2) (3) (4) will be automatically installed.

Overview: Running ubuntucpmd automatically installs or updates all necessary programs and libraries, incl. libblas from Atlas. Then it starts the cpmdmake script. This unpacks the CPMD distro, generates the Makefile reflecting your environment, and then builds cpmd.x. To test the exec runme-b2h6.sh from ~/CPMD-test/properties is called and run.

Now, do this:
In /home/ubuntu open a terminal and type chmod +x ubuntucpmd and then ./ubuntucpmd. Check the second checkbox for "universe" and then click "close" on any window opening. Later confirm "Y". No further interaction is necessary!

In about 15 min cpmd.x is made and runme-b2h6.sh has finished. Check e.g. the computed b2h6-wf.out with the same output in ~/CPMD-test/properties and enjoy the plot of orbital 6 (as below) and nine more, if you have installed VMD. Congratulations! your CPMD works.

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