ENEA-GRID High performance computational infrastructure
- High performance computational for parallel computing and numerical analysis
- visualization and data mining
ENEA-GRID High performance computational infrastructure for parallel computing, numerical analysis, visualization and data mining for:
- virtual laboratory for PV modeling
- High performance computing and networking
- Support for the design of new materials and their characterization
The main features of infrastructure are:
- high performance parallel computring
- numerical codes for atomic-scale molecular modelling of materials and complex molecules and their interaction
- customized web access
- 3-D visualization and post processing analysis
- Geographic database/data mining
The infrastructure offers:
- Computer aided design of new materials and characterization of their physico-chemical properties
- Several numerical codes for molecular modelling are available (Quantum Espresso, CPMD, GROMACS etc) for the atomic scale study of materials.
- Materials can be characterized in their crystalline, liquid and amorphous phases.
- Moreover the surface reactivity of nanomaterials can be addressed and their interaction with engineered peptide or polymers
- Several experimental quantities can be calculated to characterize the structural and electronic properties in several thermodynamic conditions.
The availability of a numerical model of the experiments is able to reduce the number of experimental tests and the overall costs of the projects.
All ENEA main computational resources are integrated in the ENEA-GRID infrastructure which provides to ENEA researchers and their partners an easy access to the available multiplatform resources.
LIMITATIONS OR CONSTRAINTS :
The availability of computing resources will be regulated by the rules adopted by ENEA in managing the access to its infrastructure and could be subject to specific negotiation
The GRID infrastructure provides a full set of services for authentication, authorization, resource discovery and management.
- Users can access easily to the GRID services by using a new and friendly homemade interface based on Freenx.
- Interconnection with other GRID infrastructures is assured by a Shared Proxy Approach for GRID Objects (SPAGO project) that offers a simple gateway to the interoperability with standard EGEE protocols.
ENEA participates in EGEE initiative sharing computing resources and competences
TYPICAL SERVICES OR RESULTS
Computer aided design of new materials and characterization of their physico-chemical properties. ENEAGRID/CRESCO TOOLS are web applications providing access the ENEAGRID online services:
- ASK4ACCOUNT the service permits to ask the administrators for a new ENEAGRID account and to manage it, changing and resetting password
- JOBRAMA provides information about jobs, queues and accounting for all the ENEAGRID computational resources;
- TICKETING is the service providing access to support for problems encountered in using ENEAGRID systems and resources;
- ENEAGRID SOFTWARE shows the list of the softwares available in ENEAGRID infrastructure
Participation to Research Projects:
- Characterization of structural and electronic properties of PV materials particularly hydrogenated amorphous silicon
- Surface reactivity of functionalized metal oxide nanoparticles
- Adhesion properties of engineered peptide on metal crystalline surfaces.