CPMD: compilation on Ubuntu

We start on a Windows or a Linux box with an Ubuntu live CD, version 8.04 to 9.10. Then we do the following:

Start a browser and get from http://www.cpmd.org under /Downloads cpmdv3.13_2.tar.gz , then cpmd-test.tar.gz and cpmd2cube.tar.gz under /Contrib, each. You need a password, obtained by registering. Save all in /home/ubuntu.
Download ubuntucpmd and save it in /home/ubuntu.

Now, type chmod +x ubuntucpmd and then
./ubuntucpmd
In 10 min you have compiled and linked cpmd.x and successfully run a test inputfile. Congratulations!

Before closing Knoppix down, make sure to copy cmpd.x, the manual and the pseudopotential library directory to an external device, e.g. an USB memorystick. Otherwise you lose your work! At the next Knoppix session just copy cpmd.x and the other two items into a directory /home/knoppix/CPMD-3.13.1, which you have to create. Now you are ready for running cpmd.x, again.

Notice: Compiling on this live-DVD is ideal, because compiler, linker, libraries, username etc. are all given. Of course, you can copy the compilate cpmd.x to other Linux installations. Make sure to also copy the following three libraries: /usr/lib/libgfortran.so.2, /usr/lib/atlas/liblapack.so.3, and /usr/lib/atlas/libblas.so.3. If you copy the libraries into directories with the same name as here (as root!), no problems. You can also copy them into ~/CPMD-3.13.1 and then start cpmd.x with a small script cpmdloc.sh adding the correct library path: Type ./cpmdloc.sh inputfile > outputfile to run a CPMD job.

Another benefit from this CPMD installation: After termination of your live Linux there is no trace left of your CPMD escapades and you can startup your computer with the old, boring, programs!

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