Difference between revisions of "CPMD"
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| − | + | {{Legacy}} | |
| − | ; | + | [[Category:Software]] |
| − | ; | + | ; Description: A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. |
| − | : | + | ; Modulefile: <code>cpmd</code> |
| − | : | + | ; Documentation: [http://www.cpmd.org CPMD homepage] |
| − | ; | + | ; Pseudo-potentials |
| − | + | ||
| − | + | :*<code>$CPMD/PP_LIBRARY/</code>: Standard CPMD pseudo library | |
| − | + | :*<code>$CPMD/pseudo_extlib/</code>: Extended CPMD pseudo library | |
| − | ; | + | :*<code>$CPMD/vdb/</code>: Ultrasoft CPMD pseudo library |
| − | ; | + | ; Access: Access to CPMD is restricted to those who have read and agreed to the [http://cpmd.org/download/cpmd-licence CPMD license terms]. If you wish to use this package, please [[Ask Support | contact support]] via email (and also send a copy of your request to [mailto:admin@ace-net.ca admin@ace-net.ca]) making sure you include your username, name of project leader and a statement indicating that you agree to the terms and conditions of the CPMD license. |
| + | ; Usage: Here is an example of a submission script: | ||
| + | <pre> | ||
| + | #$ -cwd | ||
| + | #$ -l h_rt=01:00:00 | ||
| + | #$ -pe ompi* 4 | ||
| + | |||
| + | module load cpmd | ||
| + | mpirun cpmd.x file.inp $CPMD/pseudo_extlib/ | ||
| + | </pre> | ||
Latest revision as of 19:34, October 22, 2019
 Legacy documentation
This page describes a service provided by a retired ACENET system. Most ACENET services are currently provided by national systems, for which please visit https://docs.computecanada.ca. |
- Description
- A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
- Modulefile
cpmd- Documentation
- CPMD homepage
- Pseudo-potentials
$CPMD/PP_LIBRARY/: Standard CPMD pseudo library$CPMD/pseudo_extlib/: Extended CPMD pseudo library$CPMD/vdb/: Ultrasoft CPMD pseudo library
- Access
- Access to CPMD is restricted to those who have read and agreed to the CPMD license terms. If you wish to use this package, please contact support via email (and also send a copy of your request to admin@ace-net.ca) making sure you include your username, name of project leader and a statement indicating that you agree to the terms and conditions of the CPMD license.
- Usage
- Here is an example of a submission script:
#$ -cwd #$ -l h_rt=01:00:00 #$ -pe ompi* 4 module load cpmd mpirun cpmd.x file.inp $CPMD/pseudo_extlib/