CPMD-3.15.3 Car-Parrinello Molecular Dynamics

As the CPMD mailing list shows, compiling CPMD often is a hurdle. That can be avoided:

We describe a simple installation of CPMD on a single CPU 32-bit or 64-bit machine. It can be a Windows or a Linux box. We insert an Ubuntu live CD and restart the machine. In two minutes we get a running Linux system. With a downloadable script ubuntucpmd we automatically install the necessary programs and libraries to compile and run CPMD.

Here is the procedure to do this.

After running the above procedure you have produced cpmd.x and all the output and visualizations of the test directory ~/CPMD-test/properties.

With many other input files in the test suite you will find that you really need a massively parallel or super-computer to work seriously with CPMD! Our setup of CPMD on a single CPU is practical for educational purposes only. It helps familiarizing yourself with input and learning to understand output. Look into the Fine Manual and start a few (smaller) jobs of your own. Study the excellent tutorial of Axel Kohlmeyer and that of Marx and Hutter or Hutter's lecture notes.

Before closing Ubuntu down, make sure to copy cpmd.x (and most other items from the CPMD directory) to an external device, e.g. an USB-stick. Otherwise you lose your work!

You can then copy the compilate cpmd.x to other Linux boxes. Make sure to also copy the library /usr/lib/libgfortran.so.3 into /usr/lib (as root) of your new installation, or copy it into the new ~/CPMD-3.15.3 and edit .bashrc in the user’s home directory in a text editor and add the following line:
export LD_LIBRARY_PATH=/home/$USER/CPMD-3.15.3
Save .bashrc and execute the following command
source .bashrc

Another benefit of 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!
Acknowledgment: I thank Axel Kohlmeyer for tips.

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