Contents


Deprecated: please see new documentation site.



Introduction

"The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics."

Version and availability

The parallel version of CPMD 3.11 is available on Bluedawg, Ducky, Zeke and Neptune.

Usage

Set up your environment through softenv (see Managing the Environment with SoftEnv):

Add the "+cpmd" entry to the .soft file under your home directory, then issue the "resoft" command at the command line.

Run CPMD either interactively (see Using Poe and the Interactive Queue) or through loadleveler (see Submitting a Batch Job in LoadLeveler):

cpmd.x <inputfile> > <outputfile>

References

A User Manual is available on line.


Users may direct questions to sys-help@loni.org.

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