ARCHIVED: What is CPMD, and where is it installed at IU and on XSEDE?

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CPMD (Car-Parrinello Molecular Dynamics) is a parallelized plane wave/pseudopotential implementation of Density Functional Theory (DFT), particularly designed for ab initio molecular dynamics. CPMD code is developed and distributed by the CPMD Consortium, and is jointly copyrighted by IBM Corporation and Max Planck Institutes, Stuttgart. For more, see the CPMD Consortium page.

On this page:

CPMD at IU
CPMD on XSEDE

CPMD at IU

At Indiana University, CPMD is installed on Big Red II.

To use CPMD on Big Red II, you need to configure your user environment to include the GNU programming environment module ( PrgEnv-gnu) instead of the default Cray programming environment module (PrgEnv-cray), and use huge pages (virtual memory pages that are larger than the default page size of 4 KB):

To switch from the default Cray programming environment to the GNU programming environment and use huge pages for the current session only, from the command line, use the module swap command; for example:
```
  plorgana@login1:~> module swap PrgEnv-cray PrgEnv-gnu
  plorgana@login1:~> module load craype-hugepages8M
```
If you use this method, your user environment will revert to the default Cray programming environment when you log out.
To switch programming environments and enable huge pages automatically every time you log into Big Red II, add the module swap PrgEnv-cray PrgEnv-gnu and module load craype-hugepages8M lines to your ~/.modules file.

With the GNU programming environment and huge pages modules loaded, you can add the CPMD module to your user environment. Enter the following on the command line, or add it to your ~/.modules file:

  module load cpmd

For online CPMD documentation, see these CPMD Consortium resources:

Research computing support at IU is provided by the Research Technologies division of UITS. To ask a question or get help regarding Research Technologies services, including IU's research supercomputers and research storage systems, and the scientific, statistical, and mathematical applications available on those systems, contact UITS Research Technologies. For service-specific support contact information, see Research computing support at IU.

CPMD on XSEDE

CPMD also is available for use on the Extreme Science and Engineering Discovery Environment (XSEDE).

To determine which Extreme Science and Engineering Discovery Environment (XSEDE) digital services have this application installed, use the XSEDE User Portal Software Search. Enter the application name in the Search software box. As you type, search results (i.e., systems with that application installed) are returned automatically. To list all available applications, leave the Search software box empty, and then sort the results by digital service (click Resources), category (click Science Category/Domain), or Service Provider (click Sites).

Similarly, to determine whether an XSEDE Science Gateway provides access to this application, use the search tool on the Gateway Applications page in the XSEDE User Portal.

If this application is not listed, most likely it is not installed on any XSEDE digital services nor accessible from any XSEDE Science Gateways. If a scientific application that is integral to your research is not available, or if a necessary module associated with an installed package is not available, contact the XSEDE Help Desk to request its installation.

If you need help or have questions, contact the XSEDE Help Desk. For other support options, see ARCHIVED: Get help with XSEDE.

This document was developed with support from National Science Foundation (NSF) grants 1053575 and 1548562. Any opinions, findings, conclusions, or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF.