What is μCPMD?
Car-Parrinello Molecular Dynamics
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).
URL: CPMD.org - Homepage
Download CPMD and License Information
In order to download or use CPMD you need to have a valid ID/password!
Note that the CPMD licence is personal and not transferable and is valid only for non profit purposes only.
If you want to use CPMD on our bwGRID-HPC-System, please:
... or: contact our bwGRID software support using this email : rainer.rutka(at)uni-konstanz.de
... we will then contact the user with instructions for using CPMD on our cluster.
- μCPMD Latest Distribution: the actual distribution of cpmd we are running is: 3.15.1
Installed programs (in /opt/bwgrid/chem/cpmd/3.15.1/bin):- cpmd.x (main program)
- cpmd2cube.x (contributed)
- cutcube.x (contributed)
- fourier.x (contributed)
- mtd_restart_extract.x (contributed)
- pseudo22.x (contributed)
- trajec2atoms.x (contributed)
- trimcube.x (contributed)
- Vreco_CPMD.x (contributed)
-
contributed software / ad-ons
- Goedecker.tar.gz
Goedecker Pseudopotential library (with code for PP generation)
[1a] atom | [1b] pseudo/v2.2 | [1c] pseudo/v2.3 -
cpmd-test.tar.gz
CPMD test suite, with input and reference outputs
[2a] external-potential/mkextpot.x -
pseudo_std.tar.gz
Standard CPMD pseudo library -
pseudo_ext.tar.gz
Extended CPMD pseudo library (M. Boero) -
pseudo_vdb.tar.gz
Ultrasoft CPMD pseudo library (M. Boero and J. Hutter) -
cpmd2xyz-scripts.tar.gz
Trajectory conversion tool (A. Kohlmeier) -
cpmd2cube.tar.gz
3D-maps generation and conversion tool -
fourier.tar.gz
Power spectrum of autocorrelation function (A. Forbert) - Vreco_CPMD.tar.gz
Metadynamics free energy reconstruction tool (N. Nair)
- Goedecker.tar.gz
Useful links
- Documentation (CPMD.org)
- Tutorial (CPMD.org)
- Ipazia Compute Cluster (Empa Duebendorf, CH)
- Jülich Supercomputing Centre (Germany, english language)
- ICHEC Irish Center for High Tech Computing (Ireland)
- PBS example script (University of Sydney)
- some more examples (Pastebin)
- Prof. Parrinello and Prof. Car Research Group
bwGRID Anpassungen / adaptations
Main Programm (cpmd)
| Description: | Configuration - File for ~/src/mkconfig.sh |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/src/CONFIGURE/LINUX_BWGRID |
| Description: | Module - File |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/modulefiles/chem-cpmd-3.15.1 |
| ALL-IN-ONE: | TGZ - Tarball | expand in /opt/bwgrid/chem/cpmd/3.15.1 with [tar xvzf] |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/cpmd3.15.1-bwgridconfig.tgz |
Contributed Software
| Description: | Makefiles (Fortran) for [1a] [1b] [1c] [2a] [8] [9] |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/contrib/* |
| Description: | Module - File |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/modulefiles/chem-cpmd_contributed |
| ALL-IN-ONE: | TGZ - Tarball | expand in cpmd - folder with [tar xvzf] |
| Path/Filename: | /opt/bwgrid/chem/cpmd/cpmd3.15.1-contrib-bwgridconfig.tgz |
bwGRID examples
The PBS batch system can be used to manage the nodes allocation in a cluster of hosts. For example, using a particular job script, it's possible to communicate to the MPI launcher program (mpirun) the number and the list of nodes that PBS has allocated for the whole job as requested from the user. The PBS server will not run more jobs on the busy nodes until the end of the current job. Here is an example of a script to do this over our bwGRID network using an implementation of Open-MPI.
| Description: | bwGRID - Example PBS File for submitting a job via. 'qsub' |
| Path/Filename: | /opt/bwgrid/chem/cpmd/3.15.1/bwgrid-examples/bw-grid-cpmd3.15.1-example.pbs |
© CPMD is jointly copyrighted by IBM Corporation and Max-Planck Institut, Stuttgart.
Δ 15.12.2011 | initial version | rainer.rutka(at)uni-konstanz.de
