CPMD
From HP-SEE Wiki
Contents |
- Web site: http://www.cpmd.org
- Described version: xx.xx
- Licensing: CPMD is free for not-for-profit institutions. Other organizations will have to pay a fee.
- User documentation: link
- Download: link
- Source code: link
Authors/Maintainers
- Also origin, if the software comes from a specific project.
Summary
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. CPMD runs on a large variety of different computer architectures and is optimized to run on either (super)scalar or vector CPUs. The requirements on the capability of the hardware depend very much on the individual problem. To cope with the computational demands of larger systems, CPMD has to be run in parallel. A gigabit ethernet interconnect will scale only to a small number of nodes. For good scaling a network technology like InfniBand, Myrinet, Quadrics, Dolphin/SCI or a like is needed, and the best scaling is achieved on special parallel hardware with lightweight kernels like IBM BlueGene class. To compile CPMD in parallel, an MPI library is required and the MPI library has to be adapted to the fast network. CPMD requires only a small subset of the MPI-1 standard, practically all currently available MPI implementations including several Open Source MPI packages. The two parallelization schemes described above are implemented in such a way that they do not interfere and can be used independently or at the same time.
Features
- wavefunction optimization: direct minimization and diagonalization;
- geometry optimization: local optimization and simulated annealing;
- molecular dynamics: NVE, NVT, NPT ensembles;
- path integral MD, free-energy path-sampling methods;
- response functions and many electronic structure properties;
- time-dependent DFT (excitations, molecular dynamics in excited states);
- LDA, LSD and many popular gradient correction schemes;
- isolated systems and system with periodic boundary conditions; k-points;
- Hybrid quantum mechanical / molecular mechanics calculations (QM/MM);
- coarse-grained non-Markovian meta-dynamics;
- works with norm conserving or ultra-soft pseudopotentials.
CPMD has excellent scalability features.
- Ab Initio Electronic Structure and Molecular Dynamics Program;
- Includes ultrasoft pseudopotentials, free energy density functional, wavefunction optimization, geometry optimization,molecular dynamics.
Architectural/Functional Overview
- high level design info, how it works, performance - may be a link, or several links
Usage Overview
- If possible with small example - may be a link
Dependacies
- list of all relevant dependencies on other libraries
HP-SEE Applications
- Applications using it
Resource Centers
- BG, BG
- PARADOX, RS
Usage by Other Projects and Communities
- If any
Recommendations for Configuration and Usage
Please describe here any common settings, configurations or conventions that would make the usage of this resource (library or tool) more interoperable or scalable across the HP-SEE resources. These recommendations should include anything that is related to the resource and is agreed upon by administrators and users, or across sites and applications. These recommendations should emerge from questions or discussions opened by site administrators or application developers, at any stage, including installation, development, usage, or adaptation for another HPC centre.
Provided descriptions should describe general or site specific aspects of resource installation, configuration and usage, or describe the guidelines or convention for deploying or using the resource within the local (user/site) or temporary environment (job). Examples are:
- Common configuration settings of execution environment
- Filesystem path or local access string
- Environment variables to be set or used by applications
- Options (e.g. additional modules) that are needed or required by applications and should be present
- Minimum quantitative values (e.g. quotas) offered by the site
- Location and format of some configuration or usage hint instructing applications on proper use of the resource or site specific policy
- Key installation or configuration settings that should be set to a common value, or locally tweaked by local site admins
- Conventions for application or job bound installation and usage of the resource
