MedeA®

MedeA

Prediction of physical and chemical materials properties

The MedeA® software package predicts materials properties using simulations based on quantum mechanics, statistical thermodynamics, classical mechanics and electrodynamics as well as correlation methods involving empirical data.

Integration of advanced computational approaches based on density functional theory and forcefield methods with comprehensive experimental databases provides high predictive power.

MedeA® is designed for materials engineers and scientists who want rapid and reliable answers for a range of materials issues related to application areas such as electrical power generation, automotive applications, energy storage, alloy design, microelectronics, the chemical industry and petrochemicals.

Academic researchers rely on MedeA® for interpretation of experimental data, gaining deep understanding of materials properties, and as a basis for research in computational materials science. As such it also has unique value as tool for learning and teaching.

Architecture

The MedeA® software consists of three levels, a graphical user interface, databases, and simulation programs. Communication between layers is through JobServers and TaskServers.

MedeA® embeds modules in a core framework, components can be distributed over a network of computers including large-scale supercomputers, or installed on a single machine.

Typical installation

  • graphical user interface resides on Linux/Windows desktops or laptop computers.
  • structure databases are installed on a central SQL server.
    • SQL Server (Windows) or mySQL (Windows and Linux)
  • numerically intensive programs run on compute clusters running LINUX or UNIX, but run also locally and remotely under Windows and Linux.
    • We recommend at least 2 GB per CPU and (for multicore CPU's) a 64-bit operation system to access more than 4 GB of memory.

The JobServer supervises execution of numerically intensive tasks, communicates in robust protocols with the TaskServers, where computational programs or queuing systems reside.
MedeA® supports integration with the queuing systems:
- PBS/OpenPBS/Torque
- LSF
- GridEngine
- SLURM
as well as parallel execution with MPI (message passing interface).

MedeA® combines leading computational approaches, comprehensive databases, and software technology designed for ease-of-use and high productivity.

For more details on hardware and software please contact our support team.

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