CPMD

Category: Science Apps-Molecular Dynamics

Description

The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library:

  • Michele Parrinello, Jurg Hutter, D. Marx, P. Focher, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Roetlisberger, P. Giannozzi, T. Deutsch, A. Alavi, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, S. Billeter and others.

    The current version, 3.13, is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations ( see download ).

    CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).

    CPMD main characteristics

    If you want to know more about the CPMD capabilities please check the on-line manual.

    CPMD free-licence

      
    This is the CPMD download page. Non Profit organization can download the code upon the acceptance of the following licence agreement. If you are part of a profit organization or you would like to use the code for benchmarking purposes please contact cur@zurich.ibm.com. 
    Early Release Software Program License Agreement For CPMD Version 3.13
     
    PLEASE READ THIS AGREEMENT CAREFULLY. WE ARE WILLING TO LICENSE THE PROGRAM TO YOU ONLY ON CONDITION THAT YOU ACCEPT ALL OF THE TERMS CONTAINED IN THIS AGREEMENT. BY CLICKING THE ICON LABELED "I ACCEPT" THAT IS DISPLAYED BELOW, YOU AGREE TO BE BOUND BY THIS AGREEMENT. IF YOU DO NOT AGREE TO THE TERMS OF THIS AGREEMENT, YOU MAY NOT INSTALL OR USE THE PROGRAM. 
    This is a license and not a sale. The Program copyright continues to be owned by International Business Machines Corporation U.S. and the Max-Planck-Institut fur Festkorperforschung, Stuttgart, Germany. Your rights to use the Program are specified in this Agreement. Nothing in this Agreement constitutes a waiver of IBM's rights under U.S. or international copyright law or any other law.
    The authors of the Program include Professor Michele Parrinello.
    The Program has not undergone complete testing and may contain errors. It may not function properly and is subject to change or withdrawal at any time. No support or maintenance is provided with the Program. 
    The Program is made available without charge in the experimental stage in order to allow you to evaluate the Program in its developmental stage. IBM encourages your feedback and suggestions. 
     
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    "CPMD V3.13 Copyright IBM Corp 1990-2008, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001".
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    You will own the Improvements subject to IBM's copyright interests in the underlying Program. Your right to use, execute, display, reproduce, perform, copy, distribute, and prepare derivative works from any Improvements is subject to your license to the Program, except that you retain the right to use any part of the Improvements which are original to you.  
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    You grant to IBM the irrevocable and unrestricted right to use and disclose Feedback for any purpose.
    You waive all moral rights subsisting in Feedback. 
     
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    IBM licenses the Program to you on an "as is" basis, without warranty of any kind. IBM hereby expressly disclaims all warranties or conditions, either express or implied, including, but not limited to, THE WARRANTY OF NON-INFRINGEMENT and the implied warranties or conditions of merchantability and fitness for a particular purpose. You are solely responsible for determining the appropriateness of using this Program and assume all risks associated with the use of this Program, including but not limited to the risks of program errors, damage to or loss of data, programs or equipment, and unavailability or interruption of operations.  
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    This Agreement is the complete agreement regarding the use of the Program, and replaces any prior oral or written communications between you and IBM. 
    

    Use

    > module avail cpmd
    > module help cpmd     
    
    ----------- Module Specific Help for 'cpmd/3.13.1' ----------------
    
    Please note CPMD license and usage information at http://www.cpmd.org/cpmd_licence.html
    Sets up PATH to use cpmd (cpmd-3.13.1)
    Usage: $which cpmd.x will show the location of the executable
    
    > module load cpmd
    > which cpmd.x
    cpmd.x is /sw/xt5/cpmd/3.13.1/cnl2.1_pgi7.2.3/bin
    

    Support

    This package has the following support level : Unsupported

    Available Versions

    Version Available Builds
    pgi gnu pathscale Other
    3.13.1
    v
    v
    3.13.2
    v