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home > research > chemistry > cpmd
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CPMD

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Overview

CPMD (Carr-Parrinello Molecular Dynamics) is a package for performing ab-initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The code is a parallelized implementation of density functional theory.

Accessing CPMD

The current installation is CPMD-3.11.1 which can be found in the /usr/local/packages/cpmd directory. This version uses mixed-mode OpenMP/MPI. It is highly recommended that users contact the helpdesk for appropriate loadlever scripts in order to ensure good performance of mixed-mode codes on HPCx.

CPMD documentation

The CPMD consortium page CPMD.

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http://www.hpcx.ac.uk/research/chemistry/cpmd.html contact email - www@hpcx.ac.uk © UoE HPCX Ltd