COMPUTATIONAL MODELING OF NANOSTRUCTURED MATERIALS

Infrastructure


Computational  infrastructure

The Computing Infrastructure of the Laboratory of Computational Modeling of Nanostructured materials has been consisted of a cluster of work stations and high-performance PCs with total number of 26 CPUs and 880GB, dedicated to the research activities of the group. In addition, in July 2013, under the framework of the Greek operational program “Education and Lifelong Learning” ARISTEIA I (COMANA 22 project), a high performance computing cluster has been installed including a Dell PowerEdge R720 rack server and 5 compute nodes with total 96 cores and 192 threads (Intel Xeon E5-2650 HT), 1 TByte of main memory supporting also parallel computing. Since 2017 three additional compute nodes were added to upgrade the computing performance. Both clusters are configured with the Centos Linux operating system.

Software

  • In-house developed software
  • In 2013 the Vienna Ab Initio Simulation Package (VASP), a plane wave electronic structure code, has been installed funded by the ARISTEIA I  grant.

Participation in National and European infrastructures

During the period 2013-2017:

  • The production projects: a) NASIFMAG (4th Call) (7/ 2017- 7/July 2018) b) MNBIE (5th Call) (1/2017- 1/ 2018) and the computational granted time of 4.3 million core hours in thin nodes and 2 million core hours in fat nodes of the National high performance computing system ARIS (https://hpc.grnet.gr) of the Greek Research and Technology Network (GRNET) that consists of 532 computational nodes separated in four “islands”. Our group has used the thin and fat islands of the infrastructure for a) Density Functional Theory Calculations of magnetic nanostructures and b) Mesoscopic modeling of nanoparticle assemblies with Monte Carlo methods, for biomedical and thermoelectric applications.
  • We had also the opportunity to use the computational facilities of the Hellas Grid – GREEK NGI (http://www.hellasgrid.gr) and EGI Infrastructure, (https://www.egi.eu/ federation/ data-centres/) composed by multiple clusters of computational and storage resources located in Greece and 30 other Research Infrastructures of the EGI Community. Our group has performed numerous calculations as a member of Hellas Grid for its research activities.